smiles
stringlengths 8
834
| logS
float64 -11.48
2
| molecule_chembl_id
stringlengths 7
13
| assay_description
stringlengths 18
165
| MW
float64 78.1
5.11k
| LogP
float64 -23.67
12
| TPSA
float64 0
2.16k
| Complexity
float64 0
1
|
|---|---|---|---|---|---|---|---|
O=C(Nc1cc(C2CC2)no1)c1ccc2cc3n(c2c1)CCCNC3=O
| -4.222318 |
CHEMBL1933068
|
Aqueous solubility of the compound at pH 7.4 after 16 to 18 hrs by spectrophotometry
| 350.378 | 2.8925 | 89.16 | 0.315789 |
CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(NS(N)(=O)=O)cc34)C21
| -4.237566 |
CHEMBL4868695
|
Solubility of the compound in double distilled water
| 397.46 | 1.9302 | 111.53 | 0.210526 |
O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
| -4.30103 |
CHEMBL495575
|
Aqueous solubility of the compound
| 448.488 | 2.5685 | 92.34 | 0.333333 |
CCCCCCS(=O)(=O)c1cc(C)c(C(=O)CCN2CCN(C(C)=O)CC2)c(C)c1
| -4.552842 |
CHEMBL563032
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 436.618 | 3.39434 | 74.76 | 0.652174 |
CC(=O)Nc1cccc(-c2cccc3c2S(=O)(=O)N=C3c2nc(Cc3ccc(F)cc3)c3ccccc3c2O)c1
| -4.511175 |
CHEMBL463725
|
Aqueous solubility of compound
| 551.599 | 5.8354 | 108.72 | 0.064516 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -3.69897 |
CHEMBL4874471
|
Solubility of the compound in bis-tris propane at pH 7.5 by UPLC analysis
| 4,613.224 | -19.42856 | 1,922.59 | 0.625616 |
CCN(CC)CCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
| -2.806959 |
CHEMBL3827859
|
Solubility of compound in water at 20 degC by UV-spectroscopic analysis
| 454.575 | 1.6071 | 77.53 | 0.541667 |
CNc1nc(-c2ccc(OCC(C)C)c(C#N)c2)c(C#N)c(=O)[nH]1
| -4.431798 |
CHEMBL3127132
|
Solubility of the compound in phosphate buffer at pH 7.4
| 323.356 | 2.25676 | 114.59 | 0.294118 |
CC(C)c1nc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cnco2)C(C)C)cs1
| -4.879641 |
CHEMBL346709
|
Solubility (buffer pH 7.4)
| 704.894 | 5.4367 | 158.92 | 0.432432 |
CC(C)(N)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(Cn4ccnc4CO)cc3)ccc21)C(=O)NO
| -2.745972 |
CHEMBL4092719
|
Aqueous solubility of the compound in pH 7.4 buffer
| 473.577 | 2.0117 | 125.43 | 0.333333 |
CCCCCS(=O)(=O)Nc1ccc(C(=O)CCN(C)C)cc1
| -3.769551 |
CHEMBL555726
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 326.462 | 2.7529 | 66.48 | 0.5625 |
COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1
| -4.869266 |
CHEMBL4442353
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer at 200 uM incubated for 1 hr under shaking condition by UV spectra analysis
| 340.427 | 1.9839 | 61.46 | 0.473684 |
COC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)CCCC[C@@H]1CCSS1
| -3.317138 |
CHEMBL203865
|
Solubility in water
| 483.608 | 3.4516 | 108 | 0.545455 |
CC(C)C(NC(=O)OCc1nccs1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
| -5.518388 |
CHEMBL158126
|
Solubility (buffer pH 7.4)
| 659.809 | 4.8051 | 151.77 | 0.342857 |
CCn1c(Nc2ccccc2)nc2ccsc2c1=O
| -4.143487 |
CHEMBL3360154
|
Solubility in phosphate buffer at pH 6.8
| 271.345 | 3.2215 | 46.92 | 0.142857 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(CN(C)C)c2)C(=O)O)cc1
| -4.826592 |
CHEMBL344776
|
Solubility in phosphate buffer at pH 7.4.
| 603.719 | 6.67192 | 104.9 | 0.216216 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -3.69897 |
CHEMBL4847769
|
Solubility of the compound in lactate at pH 4 by UPLC analysis
| 4,766.42 | -19.77596 | 1,963.13 | 0.601896 |
Cc1nnc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)o1
| -3.259425 |
CHEMBL1946806
|
Solubility of the compound at pH 7.4
| 394.353 | 3.0845 | 92.25 | 0.444444 |
CCCC(CCC)CN1CCC(S(=O)(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl
| -2.731703 |
CHEMBL1203081
|
Aqueous solubility
| 539.142 | 5.0546 | 108.41 | 0.615385 |
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
| -6.533476 |
CHEMBL428647
|
Solubility in water at 15 degC
| 853.918 | 3.7357 | 221.29 | 0.446809 |
CCNC(=O)Nc1nc2cc(-c3ccn(CCN4CCOCC4)c(=O)c3)c(OCC3CCOC3)nc2s1
| -2.213391 |
CHEMBL3263621
|
Aqueous solubility of the compound at pH 7.4
| 528.635 | 2.4089 | 119.84 | 0.52 |
CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@@](C)(=N)=O)CC2)n1
| -3.030118 |
CHEMBL4281973
|
Aqueous solubility in pH 7.4 phosphate buffer after 24 hrs by LC-UV-MS analysis
| 441.561 | 2.74797 | 109.02 | 0.47619 |
COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
| -4.518417 |
CHEMBL3126842
|
Aqueous solubility of the compound at pH 6.5
| 659.853 | 4.6931 | 104.19 | 0.555556 |
C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(C)(C)C)cc4)c3)c3c(N)ncnc32)C1
| -5.221849 |
CHEMBL2179806
|
Solubility in pH 6.5 buffer
| 537.668 | 4.6525 | 119.03 | 0.322581 |
CCCCCCCCN1CC(CCC(=O)O)c2c(C)cc(C)c(NC(=O)C(C)(C)C)c21.Cl
| -3.119176 |
CHEMBL476370
|
Solubility in water at pH 7.0
| 467.094 | 6.83874 | 69.64 | 0.692308 |
O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2
| -3.762253 |
CHEMBL4448872
|
Aqueous solubility of the compound at pH 7.4
| 416.472 | 2.2774 | 72.46 | 0.545455 |
COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(Oc3ccc(Cl)cc3C(=O)O)cc2)cc(OC)c1C
| -4.161151 |
CHEMBL3975893
|
Solubility of the compound in buffer at pH 6.8
| 574.073 | 7.43132 | 85.3 | 0.212121 |
Cc1ccc(C(C)C)cc1OC(=O)CCC(=O)O
| -2.517637 |
CHEMBL4442263
|
Aqueous solubility of compound at 50 mg after 1 hr by HPLC analysis
| 250.294 | 2.88862 | 63.6 | 0.428571 |
Cc1ccc(COC2CN(C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)C2)cc1Cl
| -3.043575 |
CHEMBL4873898
|
Aqueous solubility of the compound in pH 6.8 JP2 fluid measured after 18 hrs by shake flask method based UHPLC analysis
| 364.829 | 2.26442 | 67.87 | 0.555556 |
O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
| -2.556743 |
CHEMBL4214672
|
Aqueous solubility of the compound
| 504.512 | 5.9105 | 65.54 | 0.178571 |
Cl.O=C(/C=C/c1ccc2cccc(O)c2n1)c1ccncc1
| -2.592116 |
CHEMBL3715424
|
Solubility in Cremophore:EToH:saline solution in normal conditions using clear vials after 4 hrs by HPLC method (Rvb = 1 mg/ml at 0 hrs)
| 312.756 | 3.6533 | 63.08 | 0 |
C[C@@H](Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
| -3.962574 |
CHEMBL1794068
|
Solubility in 0.05 M phosphate buffer at 200 uM at pH 7.4 after 15 mins by HPLC
| 558.626 | 6.0653 | 82.61 | 0.357143 |
Cc1nc(C)c(COC(=O)N[C@H](CC(C)C)C(=O)Oc2ccc(-c3cc(=O)c4c(O)c(O)c(O)cc4o3)cc2)nc1C
| -3.417424 |
CHEMBL4589837
|
Solubility in water
| 577.59 | 4.53856 | 181.31 | 0.3 |
CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CC2C)cc1Cl
| -5.136677 |
CHEMBL572341
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 406.375 | 4.6243 | 54.22 | 0.611111 |
Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
| -4.982796 |
CHEMBL1778482
|
Aqueous solubility of the compound in phosphate buffer at pH 7.2 after 24 hrs by shake flask method
| 576.697 | 6.677 | 113.32 | 0.314286 |
Cc1cc(=O)c2c(OCC(O)CO)nc(N3CCOCC3)cc2n1-c1c(Cl)cccc1Cl
| -3.167491 |
CHEMBL5277008
|
Aqueous solubility of the compound at pH 6.8
| 480.348 | 2.56952 | 97.05 | 0.363636 |
Cc1cc(F)c(Nc2nc(Nc3ccc(C#N)cc3)nc(OCCCN3CCOCC3)n2)c(F)c1
| -4.322767 |
CHEMBL2418595
|
Aqueous solubility of compound in pH 6.5 solution by shake flask method
| 481.507 | 3.9182 | 108.22 | 0.333333 |
O=C(O)C1CCN(c2ccc3c(=O)c4c(O)ccc(Cl)c4oc3c2)C1
| -3.254989 |
CHEMBL5187412
|
Aqueous solubility of the compound
| 359.765 | 3.2161 | 90.98 | 0.222222 |
CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccoc1
| -5.037192 |
CHEMBL155757
|
Solubility (buffer pH 4)
| 642.753 | 4.9416 | 152.02 | 0.333333 |
CC(=O)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
| -5.69897 |
CHEMBL1099104
|
Solubility at pH 7 after 24 hrs by LC-MS/MS analysis
| 362.393 | 2.0208 | 115.79 | 0.210526 |
COc1cc(-c2c3c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)ccc1O
| -9.920819 |
CHEMBL4745426
|
Aqueous solubility of compound in deionized water by HPLC-HRMS analysis
| 661.616 | 2.6348 | 202.15 | 0.264706 |
Cc1ccccc1Nc1c(NCCCCCC(=O)NO)c(=O)c1=O
| -1.05061 |
CHEMBL4238532
|
Solubility in pH 7.4 phosphate buffer solution at 100 uM after 24 hrs by HPLC method
| 331.372 | 1.81232 | 107.53 | 0.352941 |
O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(-c2ccc(C(=O)O)c(O)c2)o1
| -5.013228 |
CHEMBL4086297
|
Aqueous solubility of the compound in water at 1 mg after 24 to 36 hrs by LC-MS/MS analysis
| 400.412 | 2.6529 | 112.57 | 0.210526 |
C=CCCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
| -4 |
CHEMBL3360770
|
Solubility in phosphate buffer
| 2,214.651 | -5.38126 | 900.54 | 0.637255 |
Cc1cccc(C(C)(C)C(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)c(Cl)c2)c1
| -3.67484 |
CHEMBL1288077
|
Aqueous solubility of the compound
| 454.058 | 6.01942 | 35.58 | 0.518519 |
CN1CCCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
| -4.022276 |
CHEMBL1272195
|
Solubility of the compound at pH 7
| 516.528 | 2.8587 | 114.43 | 0.416667 |
CC(C)(C)CN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
| -5.234305 |
CHEMBL3092613
|
Aqueous solubility of the compound in crystalline form in 25 uM phosphate buffer at pH 6.5
| 514.548 | 6.8207 | 75.72 | 0.333333 |
COc1ccc(Cc2nc(C(=O)[C@H](CCCCN)NC(=O)OCc3ccccc3)no2)cc1
| -3.458421 |
CHEMBL213698
|
Solubility at pH 7.4
| 452.511 | 3.2757 | 129.57 | 0.333333 |
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
| -3.912364 |
CHEMBL282457
|
Aqueous solubility in 0.1% TFA after 30 mins by RP-HPLC analysis
| 555.741 | 3.36544 | 107.97 | 0.5 |
C/C(=N\OC(=O)C1CCNCC1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl
| -3.607303 |
CHEMBL2069530
|
Aqueous solubility of the compound in phosphate buffered saline after 90 mins by laser nephelometry at pH 4
| 477.089 | 5.475 | 67.76 | 0.814815 |
Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCOCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
| -7.075721 |
CHEMBL5091438
|
Solubility of compound in at pH 7.4 at 1 mg/ml using crystalline form of sample incubated for 24 hrs by HPLC MS analysis
| 582.708 | 3.04972 | 142.62 | 0.407407 |
Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3c(C)nn(C)c3C(N)=O)cc2)n[nH]1
| -3.399027 |
CHEMBL4543414
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer measured after 24 hrs by LC-MS/MS-based shake flask method
| 448.527 | 3.15374 | 135.76 | 0.375 |
Cc1ccc2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)n(C/C=C/COc3ccc(C(=O)O)cc3)c2c1
| -4.124338 |
CHEMBL561993
|
Aqueous solubility after 18 hrs at pH 7.4
| 532.596 | 5.44272 | 90.53 | 0.121212 |
CN1CCN(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)CC1
| -3.732841 |
CHEMBL4225272
|
Solubility of the compound in water after 24 hrs by HPLC analysis
| 462.554 | 0.129 | 117.95 | 0.36 |
COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
| -3.111698 |
CHEMBL5170576
|
Solubility of compound at pH 7.4 measured after 24 hrs
| 372.469 | 3.77262 | 99.36 | 0.45 |
CN(C)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1
| -7.248524 |
CHEMBL2398657
|
Aqueous solubility of the compound at 10 mg after 24 hrs by HPLC analysis
| 536.636 | 6.1288 | 104.55 | 0.193548 |
COC(=O)c1ccc([C@H]2CCOP(=O)(OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@@H](O)[C@@H]3O)O2)cc1
| -1.940828 |
CHEMBL2368516
|
Aqueous solubility in phosphate buffer at pH 7.4
| 497.397 | 0.5342 | 181.66 | 0.45 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)C(=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -3.69897 |
CHEMBL4863815
|
Solubility of the compound in lactate at pH 5 by UPLC analysis
| 4,766.372 | -19.99953 | 1,961.39 | 0.597156 |
CC(C)N1CCC(Oc2cc3cc4n(c3cc2Br)[C@@H](C)CN(CC2CC2)C4=O)CC1
| -2.972034 |
CHEMBL1258079
|
Aqueous solubility of the compound in 0.05 M phosphate buffer at pH 6.5
| 474.443 | 5.0822 | 37.71 | 0.625 |
CC(=O)N1CCN(C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2)CC1
| -3 |
CHEMBL4638876
|
Solubility in PH 7.4 buffer by 1D 1H qNMR analysis
| 377.444 | 2.8922 | 73.64 | 0.318182 |
O=C([O-])c1cc(/N=N/[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1O.[Na+].[Na+]
| -0.151958 |
CHEMBL577577
|
Aqueous solubility of the compound
| 397.298 | -5.3101 | 141 | 0.111111 |
CCC(C)NC(=O)c1cc2c(C)cc(C)cc2[nH]1
| -4.657577 |
CHEMBL3086301
|
Aqueous solubility of the compound at pH 6.8 after 24 hrs by high-throughput equilibrium solubility assay
| 244.338 | 3.31304 | 44.89 | 0.4 |
COc1ccc(N(CCN2CCSCC2)S(=O)(=O)c2ccc3c(c2)c2ccccc2n3C)c(OC)n1.Cl
| -3.319256 |
CHEMBL4776526
|
Aqueous solubility of compound in water at pH 7.4 incubated at 20 degC by HPLC-UV analysis
| 563.145 | 4.4096 | 76.9 | 0.346154 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -3.69897 |
CHEMBL4863501
|
Solubility of the compound in lactate at pH 3 by UPLC analysis
| 4,475.142 | -18.61496 | 1,853.53 | 0.641414 |
Nc1nc(-c2cccnc2)cc2nn(Cc3ccccc3)c(=O)n12
| -4 |
CHEMBL1762508
|
Solubility of the compound at pH 7.4
| 318.34 | 1.5835 | 91.1 | 0.058824 |
CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C#N)cc4)CC3)ccc21
| -6.627904 |
CHEMBL1706542
|
Solubility of the compound at pH 7.4
| 424.526 | 2.36828 | 84.72 | 0.363636 |
CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)cc3)c2n1
| -0.579917 |
CHEMBL2315155
|
Aqueous solubility in pH 7.4 buffer
| 410.526 | 1.7139 | 108.1 | 0.47619 |
CN(Cc1nnc(-c2ccco2)o1)Cc1c(F)cccc1Cl
| -3.621013 |
CHEMBL4229060
|
Aqueous solubility of the compound at pH 7.4
| 321.739 | 3.7541 | 55.3 | 0.2 |
Clc1ncnc2c1ncn2C1CC2CCC1C2
| -2.67143 |
CHEMBL2012045
|
Solubility of the compound in water at 20 degC by UV spectrophotometry
| 248.717 | 2.8408 | 43.6 | 0.583333 |
COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](CS)NC(=O)C(C)(C)S
| -4.490269 |
CHEMBL498624
|
Solubility at 50 mg in phosphate buffer at pH 7.4
| 416.521 | 0.4211 | 124.96 | 0.470588 |
COc1cc(/C=C/C(=O)O)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(F)F
| -3.091515 |
CHEMBL4517931
|
Solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs
| 441.478 | 4.6605 | 78.45 | 0.333333 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNc5ccc6c(c5)OCCOCCOCCOCCOCCO6)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
| -3.974456 |
CHEMBL3613682
|
Solubility of the compound in water at pH 7
| 1,037.166 | 6.20382 | 268.72 | 0.537037 |
COc1ccccc1CNc1ncc(C(=O)NCCCCN(C)C)c(NC2CCCC2)n1
| -3.69897 |
CHEMBL2312644
|
Aqueous solubility of the compound at ph 6.5
| 440.592 | 3.5234 | 91.41 | 0.541667 |
COC(=O)C1=C(CN2CCCS2(=O)=O)NC(c2nccs2)=NC1(C)c1ccc(F)cc1
| -3.570117 |
CHEMBL4466216
|
Aqueous solubility in 50 mM phosphate buffer at pH 6.5 after overnight incubation by HPLC based lyophilized solubility assay
| 464.544 | 2.01 | 100.96 | 0.35 |
NCC(=O)NCC(=O)NS(=O)(=O)c1nc2ccc(OCCO)cc2s1
| -1.30103 |
CHEMBL126179
|
The solubility at pH 7.40 and 25 degree Centigrade was evaluated.
| 388.427 | -1.4528 | 160.71 | 0.307692 |
COc1ccc(-c2ccc(S[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)cn1
| -2.773388 |
CHEMBL4240199
|
Solubility of the compound in pH 6.8 JP2 buffer
| 393.461 | 0.95762 | 112.27 | 0.421053 |
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
| -3.664824 |
CHEMBL223228
|
Aqueous solubility of the compound in buffer at pH 6.4 after 48 hrs UV spectroscopy based shake flask method
| 315.678 | 4.0731 | 38.33 | 0.357143 |
Cc1cn([C@H]2C[C@H](F)[C@@H](CP(=O)(O)O)O2)c(=O)[nH]c1=O
| -1.400345 |
CHEMBL3350441
|
Solubility was determined with phosphate buffer (0.10M, 5 mL).
| 308.202 | -0.35168 | 121.62 | 0.6 |
c1nc(N[C@H]2CC[C@H](N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1
| -3.886057 |
CHEMBL4064608
|
Aqueous solubility of the compound at pH 7.4 at 25 degC
| 385.512 | 2.9072 | 75.3 | 0.714286 |
CCCCC#Cc1c(C)[nH]c2ccc(F)cc2c1=O
| -5.69897 |
CHEMBL1256346
|
Aqueous solubility of the compound at pH 7.4 by HPLC analysis
| 257.308 | 3.51732 | 32.86 | 0.3125 |
Cc1ccc(C(C)C)cc1OC(=O)CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
| -2.080941 |
CHEMBL4542156
|
Aqueous solubility of compound at 50 mg after 1 hr by HPLC analysis
| 401.463 | 2.72932 | 121.38 | 0.428571 |
CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(C#N)cn2)C1
| -3.420216 |
CHEMBL4784363
|
Solubility of compound in phosphate buffer at pH 7.4 using dried form of sample
| 420.517 | 3.03248 | 112.7 | 0.521739 |
Clc1cccc(-c2ccc(N3CCOCC3)nn2)c1Cl
| -4.713468 |
CHEMBL594977
|
Aqueous solubility of the compound
| 310.184 | 3.287 | 38.25 | 0.285714 |
NS(=O)(=O)c1ccc(Cl)cc1
| -1.651695 |
CHEMBL804
|
Solubility, pH 7.2 phosphate buffer at 32 degree C
| 191.639 | 0.9874 | 60.16 | 0 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -3.970616 |
CHEMBL4856671
|
Solubility of the compound in lactate at pH 5 by UPLC analysis
| 4,457.035 | -18.17663 | 1,831.59 | 0.624365 |
Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(F)(F)F)nc2n1
| -4.522879 |
CHEMBL1956291
|
Aqueous solubility of the compound at pH 6.5
| 419.301 | 5.85252 | 55.11 | 0.153846 |
CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@@H](C)CNC2=O)CC1
| -2.995514 |
CHEMBL1257964
|
Aqueous solubility of the compound in 0.05 M phosphate buffer at pH 6.5
| 341.455 | 3.1973 | 46.5 | 0.55 |
CC(=O)N1CCN(C(=O)[C@@H]2CC[C@@H](C)N2C(=O)C2=C(C(C)C)N3C(=N[C@@](C)(c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)S2)C[C@H]1C
| -3.976909 |
CHEMBL2398237
|
Solubility of the compound in phosphate buffer at pH 6.8 by HPLC analysis
| 682.718 | 6.6946 | 76.53 | 0.485714 |
COc1ccccc1NC(=O)c1c(N)cccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
| -2.720249 |
CHEMBL4059914
|
Solubility in methanol after 24 to 72 hrs by HPLC based shake flask method
| 427.438 | 3.2707 | 141.63 | 0.05 |
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
| -4.953424 |
CHEMBL729
|
Aqueous solubility in water by shake flask method
| 628.814 | 4.32814 | 120 | 0.432432 |
CS(=O)(=O)O.C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C[C@@H]1N
| -3.318928 |
CHEMBL284635
|
Tested for aqueous solubility
| 458.512 | 1.2762 | 155.82 | 0.526316 |
COC(=O)C1=C(CN2CCOCC2)NC(c2nccn2C)=NC1(C)c1ccc(F)cc1
| -2.992427 |
CHEMBL4467124
|
Aqueous solubility in 50 mM phosphate buffer at pH 6.5 after overnight incubation by HPLC based lyophilized solubility assay
| 427.48 | 1.5837 | 80.98 | 0.409091 |
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)OC(OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)C)C(C)(C)C
| -4.127468 |
CHEMBL5180354
|
Aqueous solubility of compound at pH 6.5 by UPLC analysis
| 1,019.251 | 6.0219 | 267.94 | 0.54717 |
O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
| -4.070581 |
CHEMBL1258913
|
Solubility of the compound at pH 7
| 544.681 | 4.2802 | 102.59 | 0.344828 |
Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCSCC3)n2)cc1
| -3.308919 |
CHEMBL4461850
|
Aqueous solubility of compound
| 484.67 | 4.3339 | 65.97 | 0.458333 |
O=C(c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-])N1CCCCC1
| -4.072117 |
CHEMBL3742347
|
Aqueous solubility of the compound
| 375.328 | 3.0878 | 90.39 | 0.428571 |
Cc1nc(Nc2nc3cnc(N4CCN(C)CC4)cc3[nH]2)cc(C2CC2)c1F
| -5.251812 |
CHEMBL3321980
|
Aqueous solubility of the compound
| 381.459 | 3.17322 | 72.97 | 0.45 |
Clc1ccc2c(NCCCNc3ccnc(N4CCOCC4)n3)ccnc2c1
| -5.896196 |
CHEMBL3116046
|
Solubility of the compound in octanol at pH 7.4 by HPLC analysis
| 398.898 | 3.4289 | 75.2 | 0.35 |
COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCOCC3)cc12
| -4.823909 |
CHEMBL5199352
|
Solubility of the compound in phosphate buffer at pH 7.4
| 405.498 | 4.3685 | 67.45 | 0.416667 |
O=C1Nc2ccc(C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2/C1=C1/Nc2ccccc2C1=O
| -4.337136 |
CHEMBL1164595
|
Solubility in water by spectrophotometry
| 469.45 | -1.1761 | 188.45 | 0.26087 |
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