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
|
|---|---|---|---|---|---|---|---|
CCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
| -5.818638 |
CHEMBL5084480
|
Water solubility of compound at pH 7.4 at 0.1 to 10 mg by HPLC-UV analysis
| 658.624 | 4.10956 | 257.24 | 0.21875 |
CCc1nc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cs1
| -6.883259 |
CHEMBL348560
|
Solubility (buffer pH 7.4)
| 687.863 | 5.3675 | 151.77 | 0.378378 |
Cc1ccoc1C(=O)N1CCCn2nc(C(=O)Cc3ccccc3)cc2C1
| -4.305133 |
CHEMBL4101467
|
Aqueous solubility of the compound in phosphate buffered saline at pH 7.4 after 90 mins by laser nephelometric method
| 363.417 | 3.25602 | 68.34 | 0.285714 |
O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2ccoc2)CC1
| -4.184203 |
CHEMBL4752121
|
Solubility in sodium phosphate buffer at pH 3 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 397.353 | 3.6045 | 83.81 | 0.333333 |
Cc1nc(-c2nnn(C)c2COC(=O)N(C)CC2CCC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
| -2.825346 |
CHEMBL5072201
|
Aqueous solubility of compound at pH 7.4
| 471.558 | 3.57622 | 119.67 | 0.625 |
O=C(O)c1ccc(CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c2ccccc2)cc1
| -4.070581 |
CHEMBL4860278
|
Solubility of compound at pH 7
| 500.422 | 6.1475 | 70 | 0.296296 |
CC(C)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3
| -4.075721 |
CHEMBL2164690
|
Aqueous solubility of the compound at pH 7.4
| 432.568 | 4.15478 | 88.99 | 0.576923 |
CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCCCN(C)C)nc3)c2n1
| -0.087924 |
CHEMBL2315160
|
Aqueous solubility in pH 7.4 buffer
| 428.541 | 2.0777 | 126.98 | 0.52381 |
CCCCCCSc1ccc(C(=O)CCN(C)C)c(Cl)c1Cl
| -7.221849 |
CHEMBL560568
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 362.366 | 5.8002 | 20.31 | 0.588235 |
Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
| -3.341046 |
CHEMBL401895
|
Aqueous solubility of the compound at pH 5
| 460.538 | 3.92666 | 98.31 | 0.28 |
CC(CCN1CCCCC1)c1ccc(-c2ccccc2)cc1.Cl
| -1.013252 |
CHEMBL1917719
|
Solubility of the compound in phosphate buffer at pH 7.4 by UV spectrophotometric analysis
| 329.915 | 5.7549 | 3.24 | 0.428571 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3F)cn1)C2
| -5.511249 |
CHEMBL1630550
|
Solubility of the compound in water at pH 7.0 by HPLC
| 454.336 | 3.8688 | 101.54 | 0.263158 |
CC1(c2ccc(F)cc2)N=C(c2nccs2)NC(CN2CCOCC2)=C1C#N
| -4.821163 |
CHEMBL4443937
|
Aqueous solubility in 50 mM phosphate buffer at pH 6.5 after overnight incubation by HPLC based lyophilized solubility assay
| 397.479 | 2.65728 | 73.54 | 0.35 |
CC(=O)O.N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
| -6.153784 |
CHEMBL4572457
|
Aqueous solubility of compound at 2 mg measured for 24 hrs by HPLC analysis
| 484.466 | 5.74326 | 134.72 | 0.038462 |
O=C(O)CC1CCOC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1
| -3.759451 |
CHEMBL4075203
|
Solubility of the compound at pH 7
| 474.483 | 4.884 | 91.34 | 0.458333 |
Cc1ccc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cn1
| -4.134081 |
CHEMBL348102
|
Solubility (buffer pH 7.4)
| 680.85 | 4.96722 | 145.78 | 0.358974 |
CSc1ccc(OCc2ncc(S(=O)(=O)O)n2C)cc1
| -5.086186 |
CHEMBL1668884
|
Aqueous solubility of the compound at pH 7.5 at 25 degC
| 314.388 | 1.9677 | 81.42 | 0.25 |
Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
| -4.154902 |
CHEMBL1738786
|
Aqueous solubility of the compound at pH 6.5
| 357.286 | 4.30682 | 55.11 | 0.266667 |
Cc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1C#Cc1ccccc1
| -5.105473 |
CHEMBL1645017
|
Aqueous solubility of the compound
| 382.467 | 3.14722 | 49.33 | 0.208333 |
Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)noc1C
| -3.541248 |
CHEMBL3087669
|
Solubility of the compound in form of crystalline free base in water
| 382.508 | 3.91516 | 61.61 | 0.545455 |
CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCS(=O)(=O)c3ccccc3)c(C)c2)n1CC
| -3.684894 |
CHEMBL4293566
|
Solubility of the compound in water at pH 7.4 by HPLC method
| 567.796 | 5.80432 | 80.64 | 0.46875 |
O=c1ccc(-c2cccc3c2S(=O)(=O)N=C3c2nc(Cc3ccc(F)cc3)c3ccccc3c2O)c[nH]1
| -4.863776 |
CHEMBL467753
|
Aqueous solubility of compound
| 511.534 | 4.5653 | 112.48 | 0.035714 |
CNS(=O)(=O)c1nnc(NC(C)=O)s1
| -2.841638 |
CHEMBL34910
|
Solubility, pH 7.2 phosphate buffer at 32 degree C
| 236.278 | -0.5954 | 101.05 | 0.4 |
C[C@H](Oc1ncc(NC(=O)Cc2ccncc2)cc1Cl)c1ccccc1
| -4.552842 |
CHEMBL4163551
|
Equilibrium aqueous solubility of the compound in pH 6.8 solution
| 367.836 | 4.4512 | 64.11 | 0.15 |
Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(OCCCN2CCOCC2)n1
| -4.555794 |
CHEMBL2418594
|
Aqueous solubility of compound in pH 6.5 solution by shake flask method
| 510.602 | 4.4852 | 132.01 | 0.321429 |
CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(C#N)n2)[C@H]1c1cccs1
| -6 |
CHEMBL4449401
|
Aqueous solubility of the compound at pH 7.4
| 430.533 | 4.59018 | 86.09 | 0.25 |
COCCCN1C(=O)C(O)=C(C(=O)c2cccnc2)C1c1ccc(C(F)(F)F)cc1
| -2.468521 |
CHEMBL1766731
|
Aqueous solubility of the compound in 10 mM phosphate buffer at pH 7.4 after 27 hrs
| 420.387 | 3.7152 | 79.73 | 0.285714 |
Cc1cc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)on1
| -3.063316 |
CHEMBL4846278
|
Equilibrium solubility of compound in buffer at pH 6.8 incubated over night under shaking condition by LC-MS/MS analysis
| 416.503 | 2.65184 | 131.34 | 0.3 |
N#Cc1cc(Cl)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c1
| -3.476152 |
CHEMBL5206840
|
Aqueous solubility of compound
| 538.796 | 4.41438 | 139.35 | 0.045455 |
Cc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
| -4.346787 |
CHEMBL3218645
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs by LC-UV analysis
| 486.059 | 6.81272 | 38.13 | 0.333333 |
Cc1nc(C)n(-c2ccc(NC(=O)C3CCN(c4ncccc4[N+](=O)[O-])CC3)cc2Cl)n1
| -5.154902 |
CHEMBL4125938
|
Solubility of the compound in buffer at pH 6.8
| 455.906 | 3.69584 | 119.08 | 0.333333 |
Cc1sc(-c2ccccc2C(N)=O)cc1C(=O)Nc1nc2c(s1)CCC2
| -5.709965 |
CHEMBL1821943
|
Aqueous solubility of the compound in phosphate buffered saline at pH 7.4 at 8 to 2000 uM by nephelometric method
| 383.498 | 4.01992 | 85.08 | 0.210526 |
COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1/C=C/C(=O)NO
| -3.748671 |
CHEMBL5199279
|
Solubility of compound in water
| 364.405 | 3.23332 | 87.58 | 0.15 |
Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(NC(=O)C4CCNCC4)c3)ccc21
| -4.266416 |
CHEMBL3335382
|
Solubility of the compound at pH 7
| 498.631 | 5.7398 | 93.1 | 0.344828 |
CC1(C)CC[C@]2(C(=O)OCCCOc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
| -3.960586 |
CHEMBL3128202
|
Solubility of the compound in buffer at 10 uM after 90 mins by HPLC analysis
| 606.888 | 8.1321 | 75.99 | 0.769231 |
Nc1nc(-c2cc[nH]n2)c2nnn(Cc3ccccc3F)c2n1
| -4.522879 |
CHEMBL461858
|
Aqueous solubility in phosphate buffered saline
| 310.296 | 1.381 | 111.19 | 0.071429 |
O=C([C@@H]1CCCN1C(=O)c1ccncc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -4 |
CHEMBL454478
|
Aqueous solubility of the compound
| 650.701 | 3.5073 | 133.82 | 0.344828 |
Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc(C(F)(F)F)cc1
| -4.726029 |
CHEMBL3145267
|
Solubility of compound in phosphate buffered saline at pH 7.4
| 319.286 | 3.55482 | 50.68 | 0.125 |
O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
| -5.366532 |
CHEMBL2391583
|
Aqueous solubility of the compound at 10 mM in phosphate buffer by LC-MS analysis
| 391.468 | 3.322 | 78.51 | 0.315789 |
N#Cc1cc2c(Oc3ccccc3OCCn3ccc(=O)[nH]c3=O)cccn2c1
| -4.010621 |
CHEMBL3342974
|
Aqueous solubility of compound
| 388.383 | 2.53228 | 101.52 | 0.095238 |
C[C@@H](Oc1cc(-n2cnc3ccc(OC[C@@H](O)CO)cc32)sc1C(N)=O)c1ccccc1Cl
| -4.823909 |
CHEMBL1794067
|
Solubility in 0.05 M phosphate buffer at 200 uM at pH 7.4 after 15 mins by HPLC
| 487.965 | 3.7113 | 119.83 | 0.217391 |
CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cc(C)nc4c3CCCC4)cc2)CC1C(=O)NO
| -4.21467 |
CHEMBL4096228
|
Aqueous solubility of the compound
| 502.593 | 1.57462 | 129.14 | 0.458333 |
COc1cc2[nH]c(C)c(C3CCCCC3)c(=O)c2cc1Cl
| -5.30103 |
CHEMBL1258132
|
Aqueous solubility of the compound at pH 7.4 by HPLC analysis
| 305.805 | 4.54622 | 42.09 | 0.470588 |
CC(C)OC(=O)c1sc(Nc2ncccn2)nc1-c1cnccn1
| -5.197226 |
CHEMBL3986995
|
Aqueous solubility of the compound at pH 4
| 342.384 | 2.6989 | 102.78 | 0.2 |
COc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
| -5.782006 |
CHEMBL2048204
|
Solubility of the compound in phosphate buffer at pH 7
| 491.544 | 4.7638 | 84.66 | 0.192308 |
COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)C[S+]([O-])CC3)CC1
| -4.62893 |
CHEMBL4556137
|
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
| 374.466 | 0.9099 | 84.52 | 0.444444 |
Cc1cccc2nccc(NCCCNCCCNc3ccnc4cccc(C)c34)c12
| -1.554396 |
CHEMBL2063624
|
Aqueous solubility of the compound in phosphate buffer at pH 5.5 after 24 hrs by HPLC analysis
| 413.569 | 5.29364 | 61.87 | 0.307692 |
CN1CCN(c2cc3c(cc2Nc2ccccc2)[nH]c(=O)n3CC2CCCCC2)CC1
| -5.244125 |
CHEMBL374706
|
Aqueous solubility at pH 7.4
| 419.573 | 4.4053 | 56.3 | 0.48 |
OC1CCc2ccc(Cl)c(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
| -4.526168 |
CHEMBL258265
|
Solubility in phosphate buffered saline at pH 7.4
| 419.834 | 5.409 | 58.04 | 0.238095 |
CC(C)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
| -5.69897 |
CHEMBL1095772
|
Solubility at pH 7 after 24 hrs by LC-MS/MS analysis
| 362.437 | 2.9416 | 98.72 | 0.3 |
CN(C)CCNC(=O)C1=C[C@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
| -4.18524 |
CHEMBL1788220
|
Solubility measured at pH 7.4
| 612.774 | 6.5833 | 81.75 | 0.25641 |
C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
| -3.607946 |
CHEMBL4755698
|
Aqueous solubility of compound at 1 mg
| 405.458 | 2.8338 | 95.5 | 0.318182 |
Br.C[C@@H](N1CCc2nc(-c3cncnc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
| -1.659105 |
CHEMBL3261878
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4
| 550.433 | 3.3823 | 92.85 | 0.318182 |
COc1cc(/C=C/C(=O)/C=C(/C=C/c2ccc(O)c(OC)c2)NCCCO)ccc1O
| -4.594654 |
CHEMBL3933824
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 6.8 after 90 mins by shake flask method
| 425.481 | 3.2666 | 108.25 | 0.208333 |
C[S+]([O-])c1ccc(Nc2cnc3ccc(-c4cccc([S+](C)[O-])c4)nn23)cc1
| -3.782516 |
CHEMBL4458309
|
Solubility in pH 6.5 phosphate buffered saline after 20 hrs by shake flask method
| 410.524 | 3.6147 | 88.34 | 0.1 |
COc1ccc2cc3[n+](cc2c1OCC(O)CN1CCCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
| -2.631155 |
CHEMBL5081639
|
Aqueous solubility of the compound in saline
| 529.431 | -0.0728 | 64.27 | 0.423077 |
CCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(OC)ncnc32)[C@@H](OC(=O)CCCC)[C@@H]1O
| -2.886057 |
CHEMBL157464
|
Solubility (phosphate buffered saline)
| 450.492 | 1.9286 | 134.89 | 0.666667 |
CCOC(=O)c1sc(Nc2nc(N3CCC(N(C)C)CC3)cc(N3CCCC(CO)C3)n2)nc1C
| -4.401119 |
CHEMBL474226
|
Aqueous solubility at pH 6.5
| 503.673 | 2.90092 | 106.95 | 0.666667 |
Cc1c2cc(NC(=O)NCCNC(=O)Nc3ccc4c(c3)c(C)[n+](C)c3ccccc43)ccc2c2ccccc2[n+]1C.O=S(=O)([O-])O.O=S(=O)([O-])O
| 0.164353 |
CHEMBL1210588
|
Solubility of the compound in water
| 752.828 | 3.51764 | 244.88 | 0.176471 |
Cl.Nc1ncc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cc1Cl
| -5.284486 |
CHEMBL5218901
|
Aqueous solubility of the compound under shaking condition by LC-MS/MS analysis
| 404.301 | 3.9753 | 85 | 0.263158 |
CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCOC4)CC3)c(-c3nc(C)no3)cc2c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
| -4.075721 |
CHEMBL4588154
|
Solubility of the compound at pH 7.4
| 575.594 | 1.51942 | 191.37 | 0.518519 |
CCNC(=O)c1cc2c(N3CCCC3C(C)(C)OC)ccnc2[nH]1
| -3 |
CHEMBL4067896
|
Solubility of the compound in buffer
| 330.432 | 2.7064 | 70.25 | 0.555556 |
COc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)cc(C)n1
| -3.309804 |
CHEMBL4519443
|
Aqueous solubility of compound
| 476.581 | 5.32882 | 84.85 | 0.28 |
CCOc1ccc2nc(S(N)(=O)=O)sc2c1
| -4.39794 |
CHEMBL18
|
Solubility (in uM) in pH 7.40 at 25 degree C
| 258.324 | 1.3424 | 82.28 | 0.222222 |
CN(C)Cc1ccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)cc1
| -3.8041 |
CHEMBL4125907
|
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
| 370.456 | 4.0574 | 75.01 | 0.130435 |
COc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3
| -3.085128 |
CHEMBL2164688
|
Aqueous solubility of the compound at pH 7.4
| 420.513 | 3.03998 | 98.22 | 0.541667 |
COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)CCCC[C@@H]1CCSS1
| -4.48761 |
CHEMBL448421
|
Aqueous solubility at pH 7.4
| 399.534 | 3.0122 | 95.86 | 0.555556 |
COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccnc3cc(Cl)ccc23)nn1
| -5.147011 |
CHEMBL1289100
|
Solubility of the compound in phosphate buffer at pH 6.5
| 434.883 | 4.6587 | 79.13 | 0.130435 |
c1cc(-c2ccc3ncnc(Nc4cccnn4)c3c2)cc(N2CCOCC2)c1
| -5.468521 |
CHEMBL4159864
|
Aqueous solubility of the compound
| 384.443 | 3.667 | 76.06 | 0.181818 |
N#Cc1ccccc1-c1cc(-c2cc(Cl)cc(OCC3CC3)c2)c(=O)n(-c2cccnc2)c1
| -5.179867 |
CHEMBL4854767
|
Aqueous solubility of the compound in Britton-Robinson buffer at pH 6.5 after 48 hrs by shake flask method
| 453.929 | 5.88038 | 67.91 | 0.148148 |
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccccc4s3)CC2)CC1
| -3 |
CHEMBL2070937
|
Aqueous solubility of the compound in at pH 7.4
| 437.569 | 2.92368 | 89.33 | 0.565217 |
Cc1[nH]c2cc(Cl)cc(Cl)c2c(=O)c1-c1ccccc1
| -5.30103 |
CHEMBL1255621
|
Aqueous solubility of the compound at pH 7.4 by HPLC analysis
| 304.176 | 4.81032 | 32.86 | 0.0625 |
CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.Cl
| -3.288855 |
CHEMBL4101749
|
Aqueous solubility of compound after 24 hrs by HPLC method
| 388.942 | 6.4019 | 19.03 | 0.12 |
CNc1nc(NCCN2CCNCC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1
| -3.579293 |
CHEMBL3617330
|
Solubility of the compound in phosphate buffer at pH 6.5
| 436.507 | 3.7359 | 65.11 | 0.4 |
NC(=O)N1c2ccccc2C=Cc2ccccc21
| -4 |
CHEMBL108
|
Aqueous solubility of the compound at pH 4
| 236.274 | 3.3872 | 46.33 | 0 |
O=C1Nc2ccccc2/C1=C1/Nc2ccc(O)cc2C1=O
| -4.581139 |
CHEMBL4102800
|
Solubility of the compound in water by spectrophotometric method
| 278.267 | 2.3638 | 78.43 | 0 |
Cn1c(NCCc2ccc(N3CCOCC3)cc2)nc2cc(Cl)ccc2c1=O
| -4.697768 |
CHEMBL3913765
|
Aqueous equilibrium solubility of compound in pH 7.4 solution at 20 degC
| 398.894 | 3.0781 | 59.39 | 0.333333 |
Cc1c(CN2CC[Si](C)(C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
| -5.978811 |
CHEMBL3920240
|
Solubility of the compound at pH 7.4 by HPLC method
| 478.927 | 7.33192 | 21.06 | 0.347826 |
CCCCCCOc1ccc(C(=O)CCN(C)C)c(Cl)c1
| -4.142668 |
CHEMBL563181
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 311.853 | 4.4335 | 29.54 | 0.588235 |
O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3noc(Cc4ccccc4)n3)cc2)CC1
| -3.88941 |
CHEMBL3741082
|
Solubility of compound in phosphate buffer at 2 mg for 20 hrs at pH 7.4 by UPLC analysis
| 419.481 | 4.6612 | 105.32 | 0.333333 |
CN1CCN(c2ccc(/C=C3/SC(N(c4ccccc4)c4ccccc4)=NC3=O)cc2)CC1
| -6.616236 |
CHEMBL3402014
|
Solubility in pH 7.4 buffer after 18 hrs by UV spectroscopy based microSol assay
| 454.599 | 5.247 | 39.15 | 0.185185 |
Cc1cc(CN(C)C)nn1-c1nc(C(F)(F)F)cc(=O)[nH]1
| -3.69897 |
CHEMBL4763825
|
Aqueous solubility of compound at pH 7.4
| 301.272 | 1.34442 | 66.81 | 0.416667 |
NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(C(=O)O)c1
| -0.785394 |
CHEMBL316814
|
Solubility (buffer pH 7.4)
| 323.348 | -0.8117 | 151.83 | 0.3 |
CC1(C)OCC(c2ccc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)cc2)O1
| -4.352133 |
CHEMBL4203748
|
Solubility of the compound in phosphate buffer at pH 7 after 24 hrs by HPLC/UV method
| 427.451 | 4.2148 | 65.38 | 0.304348 |
CC(c1nnc(-c2cccc(F)c2)o1)N1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
| -5.109029 |
CHEMBL1946807
|
Solubility of the compound at pH 7.4
| 488.441 | 5.14318 | 92.25 | 0.333333 |
Cc1[nH]c2c(Cl)cccc2c(=O)c1-c1ccccc1
| -5.30103 |
CHEMBL1256570
|
Aqueous solubility of the compound at pH 7.4 by HPLC analysis
| 269.731 | 4.15692 | 32.86 | 0.0625 |
Cn1ccnc1-c1cc(-c2ccc(C(N)=O)cc2)cc(-c2ccc(C#N)cc2)n1
| -5.09691 |
CHEMBL4245253
|
Solubility in pH 6 MES buffer by dynamic light scattering assay
| 379.423 | 3.78668 | 97.59 | 0.043478 |
COC(=O)CN(C)C(=O)c1cn(C)c2ccc(/C=C\c3cc(OC)c(OC)c(OC)c3)cc12
| -3.877474 |
CHEMBL4285394
|
Aqueous solubility of the compound at pH 7 at 2 mg after 72 hrs by UV-based shake-flask method
| 452.507 | 3.6195 | 79.23 | 0.28 |
COc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCN2CCOCC2)n1
| -4.018637 |
CHEMBL2418602
|
Aqueous solubility of the compound at pH 6.5 by shake-flask method
| 440.504 | 2.55148 | 114.65 | 0.454545 |
CN1CCN(c2cccc(C(=O)/C=C/c3cccc(/C=C/C(=O)NO)c3)c2)CC1
| -4.337242 |
CHEMBL571993
|
Solubility at pH 7.4
| 391.471 | 2.8531 | 72.88 | 0.217391 |
O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
| -5.30103 |
CHEMBL2397148
|
Solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 438.402 | 4.7951 | 96.89 | 0.333333 |
CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C2CCCC2)no1
| -3.902342 |
CHEMBL3354533
|
Solubility in pH 6.8 buffer by UPLC method
| 319.449 | 3.7077 | 58.37 | 0.777778 |
Cc1ccc([C@H](C)Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)cc1
| -1.119186 |
CHEMBL4241014
|
Solubility in pH 7.4 phosphate buffer solution at 100 uM after 24 hrs by HPLC method
| 359.426 | 2.24182 | 107.53 | 0.421053 |
Cl.O=C(NCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(c2ncccn2)CC1
| -3.685695 |
CHEMBL1203056
|
Aqueous solubility
| 484.948 | 2.2808 | 132.39 | 0.318182 |
CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C#N)cc1
| -5.522879 |
CHEMBL4448603
|
Aqueous solubility of compound in phosphate buffer at pH 7.4//MeOH after 24 hrs by LC-MS/MS method
| 387.266 | 6.22248 | 59.05 | 0.2 |
CC(C)C[C@H](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)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](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=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
| -5.39794 |
CHEMBL4846668
|
Solubility of the compound in bis-tris propane at pH 6.5 by UPLC analysis
| 4,421.95 | -22.83216 | 1,914.23 | 0.612565 |
NC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccco3)c2)cc1
| -5.09691 |
CHEMBL4238599
|
Solubility in pH 6 MES buffer by dynamic light scattering assay
| 385.379 | 4.6827 | 112.26 | 0 |
C[C@@H](O[C@H]1CC[C@@H](N(C)CC(=O)N2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
| -6.098081 |
CHEMBL216018
|
Solubility in acetate buffer at pH 5
| 576.553 | 6.0463 | 42.01 | 0.535714 |
COc1ccc(NC(=O)Nc2cc(C)nc3ccccc23)cc1Cl
| -6.39794 |
CHEMBL548963
|
Aqueous solubility of compound at pH 7.4
| 341.798 | 4.84922 | 63.25 | 0.111111 |
C[C@@](CCN1Cc2cc(C#CC#C[C@@H]3C[C@H]3CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O
| -2.857379 |
CHEMBL4437339
|
Solubility of compound at pH 7 incubated for 24 hrs by LC/UV analysis
| 433.486 | -0.0461 | 128.94 | 0.5 |
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