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
|
|---|---|---|---|---|---|---|---|
CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)cc3)c2)c(Cl)c1
| -6.769551 |
CHEMBL3824213
|
Equilibrium solubility of the compound in sodium phosphate buffer at pH 7.4 measured after 24 hrs by LC-MS/MS analysis
| 445.302 | 5.6057 | 101.65 | 0.090909 |
O=C(Cc1ccncc1)Nc1ccc2cc(C(=O)NO)sc2c1
| -4.912972 |
CHEMBL2403462
|
Aqueous solubility of the compound at pH 7.4
| 327.365 | 2.5965 | 91.32 | 0.0625 |
N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)N1CCCc2ccccc21
| -2.759863 |
CHEMBL2391518
|
Solubility of the compound in buffer at pH 7
| 385.423 | 3.61228 | 86.33 | 0.173913 |
CNC(=O)[C@@H](C)Nc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12
| -4.19382 |
CHEMBL5080836
|
Solubility of the compound in HEPES buffer incubated for 20 hrs by quantitative - 1H-NMR analysis
| 396.838 | 2.73818 | 122.7 | 0.157895 |
O=C(/C=C/c1cccc(O)c1)CC(=O)c1ccc(O)c(O)c1
| -4.60206 |
CHEMBL4460460
|
Aqueous solubility of the compound at 1 mg measured after 12 hrs by shake flask method
| 298.294 | 2.6587 | 94.83 | 0.058824 |
CC(C)C(NC(=O)N(C)Cc1csc(C(C)(C)C)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
| -4.172508 |
CHEMBL156798
|
Solubility (buffer pH 4)
| 728.96 | 6.0178 | 145.78 | 0.425 |
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)N3CCCC3)c2)[nH]c1=O
| -5.979945 |
CHEMBL4224871
|
Solubility of the compound in water after 24 hrs by HPLC analysis
| 433.512 | 0.9774 | 114.71 | 0.333333 |
N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)C1
| -3.047526 |
CHEMBL1794953
|
Aqueous solubility was calculated by measuring the maximum UV absorption of the solution
| 383.782 | 2.3125 | 88.56 | 0.411765 |
C[C@@H](Oc1cc(-n2cnc3ccc(O[C@@H]4CCCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
| -3.69897 |
CHEMBL1964265
|
Solubility in 0.05 M phosphate buffer at 200 uM at pH 7.4 after 15 mins by HPLC
| 525.074 | 5.8424 | 82.61 | 0.333333 |
CCc1c2c(nc3ccc(OCC(=O)N4CCCCC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
| -4.415781 |
CHEMBL4795082
|
Solubility of compound in phosphate buffer at pH 7.4 incubated for 24 hrs under shaking condition by HPLC analysis
| 517.582 | 3.0333 | 110.96 | 0.448276 |
Fc1cccc(-n2cnc3c(NCc4nc5ccccc5o4)nc(N4CCOCC4)nc32)c1
| -7 |
CHEMBL4215691
|
Aqueous solubility of the compound at pH 7.4 measured after 24 hrs by HPLC analysis
| 445.458 | 3.5445 | 94.13 | 0.217391 |
CCCNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
| -4.049105 |
CHEMBL200219
|
Solubility in water at pH 7.4
| 425.489 | 1.6755 | 121.53 | 0.409091 |
COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(C3CC3)cc2)cc1
| -5.633006 |
CHEMBL583254
|
Aqueous solubility at pH 7.4 by direct UV method
| 429.542 | 3.0582 | 78.95 | 0.409091 |
CCS(=O)(=O)N1CCN(Cc2c3c(O)c4c(O)c(C)c5c(c4c2O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N3)O5)CC1
| -2.710389 |
CHEMBL4472950
|
Solubility of the compound in water at pH 7 by UV-vis spectrophotometric analysis
| 888.046 | 4.22142 | 241.93 | 0.568182 |
Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
| -4.851007 |
CHEMBL2364608
|
Aqueous equilibrium solubility of the compound at pH 4 after 24 hrs incubated in absence of light by HPLC analysis
| 425.754 | 2.65458 | 105.7 | 0.176471 |
NS(=O)(=O)c1ccc(SCCCCO)c(F)c1
| -2.446161 |
CHEMBL104754
|
Solubility (buffer pH 7.4)
| 279.358 | 1.3377 | 80.39 | 0.4 |
CN(C)Cc1ccc2c(c1)CN(c1cnc(NCc3c(F)ccc4c3CCO4)n3cnnc13)C2=O
| -4.920819 |
CHEMBL4869385
|
Solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by LC-MS/MS analysis
| 473.512 | 3.0324 | 87.89 | 0.28 |
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3C[C@H]2O)cc1
| -5.554963 |
CHEMBL288131
|
Aqueous solubility of the compound
| 466.559 | 3.4465 | 104.73 | 0.24 |
O=C1c2cccc3cccc(c23)N1c1ccc(-c2ccccc2)cc1
| -6.431798 |
CHEMBL4083592
|
Aqueous solubility of the compound at 5 mg/ml measured after 24 hrs by HPLC method
| 321.379 | 5.7987 | 20.31 | 0 |
Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(C)O)C2c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1
| -2.455932 |
CHEMBL1766608
|
Aqueous solubility of the compound in 10 mM phosphate buffer at pH 7.4 after 27 hrs
| 487.396 | 4.99172 | 77.84 | 0.304348 |
Fc1ccc(-c2nc(N3CCCC3)sc2-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1
| -4.267606 |
CHEMBL4455587
|
Aqueous solubility of compound
| 501.635 | 5.1596 | 69.21 | 0.296296 |
COc1cc2[nH]c(-c3ccc(N4CCCCC4)cc3)c(C)c(=O)c2cc1F
| -5.69897 |
CHEMBL4093665
|
Aqueous solubility of compound
| 366.436 | 4.64152 | 45.33 | 0.318182 |
C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
| -3.207725 |
CHEMBL4103620
|
Aqueous solubility of the compound
| 419.468 | 5.2478 | 59 | 0.434783 |
Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CCO)ccc23)cc1Cl
| -5.664621 |
CHEMBL485377
|
Aqueous stability at pH 7.4
| 461.978 | 5.78378 | 86.76 | 0.125 |
C=Cc1cc(C(NC(=O)OC(C)(C)C)C(=O)Nc2ccc(C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)ccc1Oc1cc(OC)nc(-c2ccccc2)n1
| -4.431798 |
CHEMBL3125170
|
Solubility of the compound in phosphate buffered saline at pH 7.4 after 1 hr by LC-MS/MS analysis
| 803.816 | 7.9295 | 174.91 | 0.175 |
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN2CCOCC2)c(I)c1
| -7.823909 |
CHEMBL242397
|
Solubility in phosphate buffer at pH 7.4
| 659.302 | 5.9266 | 51.91 | 0.4 |
CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C)c1ccccc1
| -3.393619 |
CHEMBL2064562
|
Aqueous solubility of the compound
| 465.529 | 4.2913 | 90.56 | 0.32 |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3ccc(OC)cc3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
| -4.65318 |
CHEMBL2403730
|
Solubility of the compound after 24 hrs at pH 7.2
| 764.942 | 4.5576 | 169.44 | 0.55 |
CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OP(=O)(O)O)nc3)c(F)c([C@H]3CCCO3)c2[nH]1
| -0.831184 |
CHEMBL2221212
|
Aqueous solubility of the compound at pH 7
| 508.447 | 3.4963 | 171.58 | 0.428571 |
Cc1cc(Nc2ccc(SC(F)(F)F)cc2)n2ncnc2n1
| -5.30103 |
CHEMBL1784566
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5
| 325.319 | 3.78822 | 55.11 | 0.153846 |
CC(=O)OCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C
| -6.328865 |
CHEMBL3353968
|
Aqueous solubility of the compound at pH 7.4 by HPLC analysis
| 426.476 | 5.228 | 121.16 | 0.16 |
CNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
| -4.121414 |
CHEMBL2315663
|
Aqueous solubility of the compound in crystalline form at pH 6.5
| 436.443 | 1.8339 | 102.58 | 0.217391 |
C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NC/C(S)=N\C4CC4)ncnc32)[C@H](O)[C@@H]1O
| -4.739909 |
CHEMBL370011
|
Solubility in water at pH 7.4
| 439.541 | 2.64 | 104.79 | 0.409091 |
C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F
| -4.568636 |
CHEMBL4646118
|
Solubility of the compound at pH 7
| 667.506 | 4.718 | 128.7 | 0.521739 |
COc1cc(/C=N/Nc2nccs2)c2c(c1OCc1ccc(F)cc1)CN1CCc3cc4c(cc3C1C2)OCO4
| -3.174257 |
CHEMBL4175019
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 3 hrs by UV detection assay
| 558.635 | 5.7 | 77.44 | 0.266667 |
O=C(Nc1noc2ccccc12)N1CCN(c2nc(-c3ccccc3)ns2)CC1
| -6.654787 |
CHEMBL459152
|
Aqueous solubility of the compound in buffer at pH 6.8 by HPLC method
| 406.471 | 3.7004 | 87.39 | 0.2 |
CCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
| -4.408212 |
CHEMBL3769592
|
Solubility of compound in phosphate buffer at pH 7.4
| 314.86 | 4.0669 | 6.48 | 0.368421 |
CN(C)CCn1c(=O)c2c3cc4c(cc3n(CCN(C)C)c2c2ccc(Cl)cc21)OCO4
| -1.893048 |
CHEMBL4789468
|
Solubility in pH 4.0 phosphate buffer
| 454.958 | 3.6147 | 51.87 | 0.375 |
COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2.[Cl-]
| -3.831858 |
CHEMBL2401877
|
Solubility of the compound in phosphate buffer at pH 7.5 after 20 hrs by UV spectrophotometry
| 666.081 | 2.0558 | 105 | 0.272727 |
Cl.O=C(NCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CC2CCCCCC2)CC1
| -2.412523 |
CHEMBL1203017
|
Aqueous solubility
| 517.074 | 4.2566 | 106.61 | 0.576923 |
CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
| -3.730487 |
CHEMBL604712
|
Solubility at pH 7
| 376.407 | 3.5636 | 78.09 | 0.421053 |
Clc1ccc2c(NCCCCCCCCNc3ccnc(Cl)n3)ccnc2c1
| -5.617983 |
CHEMBL3116040
|
Solubility of the compound in octanol at pH 7.4 by HPLC analysis
| 418.372 | 6.1962 | 62.73 | 0.380952 |
NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
| -1.318759 |
CHEMBL32836
|
Solubility in Chloroform buffer at pH 7.4
| 547.543 | -2.4831 | 248.18 | 0.45 |
COc1ccccc1Nc1ncc(Cl)c(-c2ccc(C(N)=O)c(C(C)C)c2)n1
| -5.30103 |
CHEMBL4126413
|
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
| 396.878 | 4.7715 | 90.13 | 0.190476 |
NC(=O)N1C(=O)/C(=C(/OC(=O)/C=C/C(=O)O)c2cccs2)c2cc(F)c(Cl)cc21
| -4.260075 |
CHEMBL53685
|
Aqueous solubility
| 436.804 | 3.0182 | 127 | 0 |
C[C@H](N)C(=O)N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl.O
| -4.359731 |
CHEMBL1202636
|
Aqueous solubility
| 457.89 | 0.2079 | 162.05 | 0.473684 |
O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3c(Cl)cccc23)CC1
| -2.81774 |
CHEMBL4204762
|
Aqueous solubility of the compound
| 538.957 | 6.5639 | 65.54 | 0.178571 |
NC(=O)CN1CCN(c2nc(-c3cccnc3)nc3c2CN(Cc2ccccc2)CC3)CC1
| -3.806875 |
CHEMBL3745748
|
Solubility of the compound in 50 mM ammonium acetate buffer at 250 uM at pH 7.4 after 24 hrs by UPLC/UV/TOF-MS analysis
| 443.555 | 1.7042 | 91.48 | 0.36 |
c1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
| -4.49485 |
CHEMBL1834834
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 411.505 | 5.2223 | 55.41 | 0.192308 |
NC(=O)c1ccc(N[C@H]2CCCNC2)c2cc(-c3ccc(Cl)cc3)[nH]c12
| -3.49485 |
CHEMBL4105353
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer by LC-UV analysis
| 368.868 | 3.7511 | 82.94 | 0.25 |
CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2NC2CCCC2)cc1
| -3.580263 |
CHEMBL241737
|
Aqueous solubility of the compound
| 380.42 | 3.43958 | 87.78 | 0.411765 |
N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Br)cc3)c2c1
| -6 |
CHEMBL2420471
|
Aqueous solubility of the compound in buffer by turbidometric analysis
| 393.2 | 2.81298 | 91.54 | 0 |
Cn1ccnc1N1CCN(CC2CCN(c3nccc4[nH]c(-c5cc(F)cc(F)c5)nc34)CC2)CC1
| -3.869666 |
CHEMBL4745783
|
Aqueous solubility of compound in phosphate buffer saline at pH 6.5 incubated for 20 hrs under shaking condition by shake-flask method based HPLC-DAD analysis
| 492.578 | 3.6752 | 69.11 | 0.423077 |
Cc1cc(C2CCCN2C(=O)NCC23CC4CC(CC(C4)C2)C3)no1
| -3.279841 |
CHEMBL3633675
|
Solubility of compound in sodium phosphate buffer at pH 7.4
| 343.471 | 4.04592 | 58.37 | 0.8 |
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)OCOC(=O)[C@@H](C(C)C)N(C)C)C(C)(C)C
| -5.179021 |
CHEMBL4783928
|
Solubility of compound in phosphate buffer at pH 6.5
| 906.091 | 5.4594 | 216.06 | 0.510638 |
CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCOCC2)c(Cl)c1
| -5.39794 |
CHEMBL563816
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 436.401 | 4.2524 | 63.68 | 0.631579 |
COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CC(C)(C)O)c4)c(=O)n3c2)c1
| -4.022806 |
CHEMBL4873997
|
Solubility of the compound at pH 7.4 by HPLC/UV analysis
| 520.634 | 3.4822 | 106.15 | 0.392857 |
C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)Nc1ccc2[nH]ccc2c1
| -6.60795 |
CHEMBL4646379
|
Solubility of the compound in water
| 405.462 | 3.1551 | 120.49 | 0.333333 |
Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(CCc3ccccc3)CC2)c(=O)c1=O
| -3.196543 |
CHEMBL3427510
|
Equilibrium solubility of the compound in phosphate buffer by LC-MS analysis
| 443.525 | 2.53744 | 109.58 | 0.409091 |
O=C1CNC(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
| -2.900319 |
CHEMBL5194493
|
Solubility of compound in pH 7.4 buffer at 1 uM
| 331.372 | 0.8426 | 71.11 | 0.529412 |
Oc1ccc(I)c2nc3cc(Cl)c(Cl)cc3nc12
| -3.69897 |
CHEMBL3814051
|
Aqueous solubility of compound in media after 16 hrs
| 390.995 | 4.4 | 46.01 | 0 |
Cc1c2cc(NC(=O)NCCCCCCCCCNC(=O)Nc3ccc4c(c3)c(C)[n+](C)c3ccccc43)ccc2c2ccccc2[n+]1C.O=S(=O)([O-])O.O=S(=O)([O-])O
| 0.025306 |
CHEMBL1210590
|
Solubility of the compound in water
| 851.017 | 6.24834 | 244.88 | 0.317073 |
CC(C)C[C@H](NC(=S)Nc1ccc(F)cc1)C(=O)N[C@H]1CCOC1O
| -2.049056 |
CHEMBL211200
|
Aqueous solubility at pH 7 at 25 degreeC
| 369.462 | 1.7503 | 82.62 | 0.529412 |
CN(C)c1ccc(C(=O)N/N=C/c2ccc(C(=O)NO)cc2)cc1
| -4.823909 |
CHEMBL3764525
|
Aqueous solubility of the compound in buffer at pH 7.4 after 24 hrs by spectrophotometric method
| 326.356 | 1.6355 | 94.03 | 0.117647 |
CCOc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CCN(C)CC1
| -5.522879 |
CHEMBL481905
|
Aqueous solubility of the compound
| 474.392 | 4.5346 | 83.72 | 0.304348 |
Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@H](C)O)CC4)cc3)n2)n1C(C)C
| -3.431798 |
CHEMBL515311
|
Aqueous solubility at pH 7.4
| 449.559 | 3.00242 | 99.41 | 0.416667 |
Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1
| -3.361511 |
CHEMBL2071336
|
Aqueous solubility of the compound at pH 6.8 by high throughput equilibrium method
| 426.495 | 2.14272 | 122.46 | 0.352941 |
COC(C)(C)Cc1nc(-c2nnc(CC(C)(C)C(=O)O)o2)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(F)c1C(F)F
| -3.440093 |
CHEMBL4641039
|
Solubility of compound by pH 7
| 658.643 | 5.7867 | 144.51 | 0.52 |
C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1
| -2.137303 |
CHEMBL4297317
|
Solubility of the compound at pH 7.4
| 274.368 | 1.9816 | 97.79 | 0.466667 |
CCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
| -4.045757 |
CHEMBL401989
|
Solubility of compound in water
| 547.055 | 4.722 | 76.9 | 0.3 |
CN1CCN(CCCNc2nc(-c3cccnc3)nc3c2CN(Cc2ccccc2)CC3)CC1
| -3.630784 |
CHEMBL3746313
|
Solubility of the compound in 50 mM ammonium acetate buffer at 250 uM at pH 7.4 after 24 hrs by UPLC/UV/TOF-MS analysis
| 457.626 | 3.1463 | 60.42 | 0.444444 |
Cc1sc(N2CCCC2=O)cc1C(=O)Nc1nc2c(s1)CCC2
| -5.407823 |
CHEMBL4278371
|
Aqueous solubility of the compound in phosphate buffered saline at pH 7.4 at 8 to 2000 uM by nephelometric method
| 347.465 | 3.38082 | 62.3 | 0.4375 |
O=C(Nc1nc2c(Cl)cccc2s1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
| -4.337675 |
CHEMBL3354562
|
Solubility in pH 6.8 buffer by UPLC method
| 456.977 | 2.5931 | 99.68 | 0.5 |
COc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1
| -4.221951 |
CHEMBL262726
|
Aqueous solubility (25 degree C)
| 333.412 | 1.2369 | 103.53 | 0.090909 |
CC(C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1
| -5.221849 |
CHEMBL2086690
|
Solubility of the compound in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC by LC-UV analysis
| 420.477 | 2.54378 | 117.09 | 0.428571 |
CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)c(Cl)c4)c3c2)CC1
| -3.142668 |
CHEMBL480456
|
Aqueous solubility of the compound
| 430.339 | 4.1359 | 74.49 | 0.238095 |
O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CCc1ccc(Cl)cc1
| -5.494651 |
CHEMBL4748084
|
Aqueous solubility of compound
| 374.828 | 3.74199 | 55.09 | 0.117647 |
CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)CC1
| -2.052583 |
CHEMBL1209575
|
Aqueous solubility of the compound at citrate buffer of pH 5
| 383.536 | 4.0079 | 37.71 | 0.608696 |
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
| -4.931416 |
CHEMBL428647
|
Aqueous solubility of the compound
| 853.918 | 3.7357 | 221.29 | 0.446809 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCC1=[N+]3C(=Cc4cccn4[B-]3(F)F)C=C1)CC2
| -4.49485 |
CHEMBL505144
|
Solubility in phosphate buffer saline after 2 hrs
| 603.431 | 4.7341 | 91.03 | 0.28125 |
CCC[C@@H](NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1)c1ccccc1
| -3.464075 |
CHEMBL4435973
|
Solubility in pH 7.4 buffer using amorphous form
| 524.02 | 7.5197 | 95.08 | 0.129032 |
COC(=O)C1=C(CN2CCOCC2=O)NC(c2nccs2)=NC1(C)c1ccc(F)cc1
| -3.004407 |
CHEMBL4577902
|
Aqueous solubility in 50 mM phosphate buffer at pH 6.5 after overnight incubation by HPLC based lyophilized solubility assay
| 444.488 | 1.8333 | 93.12 | 0.333333 |
Cn1ccc(Nc2ncnc3ccc(Oc4ncccc4F)cc23)n1
| -4.823909 |
CHEMBL572842
|
Aqueous solubility of the compound
| 336.33 | 3.4333 | 77.75 | 0.058824 |
CCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
| -5.111087 |
CHEMBL1933280
|
Aqueous solubility of the compound at pH 7.4 after 16 to 18 hrs by spectrophotometry
| 387.443 | 3.3967 | 80.95 | 0.227273 |
Cc1cc(-c2cccc(Cl)c2)ncc1[C@H]1CCCN1C(=O)c1nccs1
| -3.94077 |
CHEMBL1808901
|
Aqueous solubility of the compound at pH 7.4
| 383.904 | 5.14422 | 46.09 | 0.25 |
COc1ccc2c(c1OC)C(C)(C)[N+]1=C(C2)c2cc3c(cc2CC1)OCO3.[Cl-]
| -0.695622 |
CHEMBL1823925
|
Aqueous solubility of compound in distilled water
| 401.89 | 0.2856 | 39.93 | 0.409091 |
COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCNCC4)nc23)cc1OC
| -4.327902 |
CHEMBL4640989
|
Aqueous solubility of compound at pH 6.8 incubated for 24 hrs by HPLC/UV analysis
| 445.523 | 3.7935 | 95.93 | 0.28 |
O=S(=O)(c1cnc[nH]1)N1CCc2[nH]c3ccccc3c2C1
| -3.781553 |
CHEMBL5202766
|
Solubility of compound in pH 6.5 phosphate buffer by nephelometry
| 302.359 | 1.638 | 81.85 | 0.214286 |
O=C(NC1Cc2ccccc2NC1=O)c1cc2cc(Cl)sc2[nH]1
| -6.481486 |
CHEMBL218287
|
Solubility in water
| 345.811 | 3.176 | 73.99 | 0.125 |
Cc1cccc(CN2CCn3cc(-c4nc(Nc5ccnn5C)ncc4C)cc3C2=O)n1
| -3.443697 |
CHEMBL4101072
|
Aqueous solubility of compound in pH 7.4 solution after 24 hrs
| 428.5 | 3.09004 | 93.76 | 0.26087 |
c1cncc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)c1
| -4.725842 |
CHEMBL4166390
|
Aqueous solubility of the compound
| 383.455 | 4.272 | 63.17 | 0.173913 |
CCc1ccc(C2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC(C)O)cc1
| -3.09691 |
CHEMBL1766601
|
Aqueous solubility of the compound in 10 mM phosphate buffer at pH 7.4 after 27 hrs
| 379.456 | 3.51652 | 77.84 | 0.304348 |
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -4.60206 |
CHEMBL449276
|
Aqueous solubility of the compound
| 645.722 | 4.207 | 130.16 | 0.5 |
CC(NC(=O)N(Cc1csc(C(C)C)n1)C1CC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
| -4.742753 |
CHEMBL155588
|
Solubility (buffer pH 4)
| 718.946 | 5.8017 | 145.78 | 0.432432 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)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
| -3.12436 |
CHEMBL374478
|
Equilibrium solubility of the compound in phosphate buffer by LC-MS analysis
| 822.953 | 4.33542 | 220.15 | 0.534884 |
O=C(c1cc2ccc(F)cc2[nH]1)N1C[C@]2(CCN(C3CCNC3)C2)c2ccccc21
| -5.107905 |
CHEMBL1933550
|
Aqueous solubility of compound at pH 6.5
| 404.489 | 3.2728 | 51.37 | 0.375 |
CN(C)C(=O)CCC1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O
| -2.338235 |
CHEMBL4238374
|
Aqueous solubility of the compound incubated for 72 hrs under shaking condition by HPLC method
| 387.842 | 3.5056 | 61.77 | 0.25 |
Fc1ccccc1-c1cc(CNCc2c(F)cccc2Cl)c2cnc3ccccc3n12
| -4.318689 |
CHEMBL4126476
|
Solubility of the compound in water at 500 ug/mL by HPLC method
| 433.889 | 6.3759 | 29.33 | 0.08 |
O=C(O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21
| -2.677781 |
CHEMBL232628
|
Solubility in water
| 397.818 | 2.5936 | 102.5 | 0.15 |
S=C(NCCCCCCCCNC(=S)NC1C2CC3CC(C2)CC1C3)NC1C2CC3CC(C2)CC1C3
| -4.60206 |
CHEMBL4126464
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 530.892 | 5.9046 | 48.12 | 0.933333 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.