Molecule ChEMBL ID
stringlengths 7
13
| Smiles
stringlengths 8
834
| Standard Relation
stringclasses 6
values | Standard Value
float64 0
2.25B
| Standard Units
stringclasses 3
values | Assay Description
stringlengths 17
193
| standardized_smiles
stringlengths 8
834
| logS
float64 -11.48
2
|
|---|---|---|---|---|---|---|---|
CHEMBL5090015 | COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O | '=' | 85,000 | nM | Aqueous solubility of the compound incubated for 18 hrs at pH 7.4 by UV spectrum based analysis | COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O | -4.070581 |
CHEMBL288114 | O=C(O)c1cc(O)c(O)c(O)c1 | '=' | 70,000,000 | nM | Aqueous solubility of compound assessed as Cmax incubated for 3 days by UV spectrophotometer based shake-flask method | O=C(O)c1cc(O)c(O)c(O)c1 | -1.154902 |
CHEMBL5083608 | COc1cc(F)ccc1-c1nc(Nc2cc(F)cc(CS(=N)(=O)CCCN)c2)ncc1F | '=' | 294 | ug.mL-1 | Aqueous solubility of the compound at pH 6.5 for 24 hrs by HPLC-MS/MS | COc1cc(F)ccc1-c1nc(Nc2cc(F)cc(CS(=N)(=O)CCCN)c2)ncc1F | -3.199573 |
CHEMBL5269390 | CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccncc1 | '=' | 133,000 | nM | Aqueous solubility of compound at pH 7.4 measured for 1 hr by UV-plate reader analysis | CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccncc1 | -3.876148 |
CHEMBL3414621 | CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 | '=' | 3 | ug.mL-1 | Aqueous solubility of the compound | CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 | -5.280844 |
CHEMBL5086985 | CCOP(=O)(Cc1cnc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)cn1)OCC | '=' | 161 | ug.mL-1 | Aqueous solubility of the compound at pH 6.5 using amorphous form of sample | CCOP(=O)(Cc1cnc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)cn1)OCC | -3.576808 |
CHEMBL5092846 | CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)C(C)C)cc3)cc(OC(C)C)c2)n1)OCC | '=' | 3 | ug.mL-1 | Aqueous solubility of the compound at pH 6.5 using amorphous form of sample | CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)C(C)C)cc3)cc(OC(C)C)c2)n1)OCC | -5.296401 |
CHEMBL5077438 | CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)nn3)cc(OC(C)C)c2)n1)OCC | '=' | 409 | ug.mL-1 | Aqueous solubility of the compound at pH 6.5 using amorphous form of sample | CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)nn3)cc(OC(C)C)c2)n1)OCC | -3.146097 |
CHEMBL5173644 | CC[C@H]1C(=O)N(CC)c2ccc(F)cc2N1C(=O)c1ccc(O)cc1O | '>' | 100 | ug.mL-1 | Aqueous solubility of the compound at pH 7.4 | CC[C@H]1C(=O)N(CC)c2ccc(F)cc2N1C(=O)c1ccc(O)cc1O | -3.55433 |
CHEMBL5194957 | O=C1CC(C23CC4CC(CC(C4)C2)C3)=NN1c1ccc(Cl)cc1Cl | '=' | 1,900 | nM | Solubility in PBS at pH 7.4 | O=C1CC(C23CC4CC(CC(C4)C2)C3)=NN1c1ccc(Cl)cc1Cl | -5.721246 |
CHEMBL19980 | C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1 | '<' | 1,000 | ug.mL-1 | Solubility of the compound in saline/PEG400 (95/5% V/V) at pH 7.4 | C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1 | -2.447722 |
CHEMBL19980 | C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1 | '<' | 1,000 | ug.mL-1 | Solubility of the compound in saline/PEG400 (80/20% V/V) at pH 7.4 | C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1 | -2.447722 |
CHEMBL5203121 | C[C@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CO | '=' | 29,000 | nM | Aqueous solubility of compound in buffer at pH 6.8 by HPLC analysis | C[C@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CO | -4.537602 |
CHEMBL4870906 | O=C(c1ccc(Sc2cccc(C(F)(F)F)c2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1 | '<' | 0.001 | ug.mL-1 | Aqueous solubility of compound at 1 mg/ml incubated for 24 hrs by LC-MS/MS analysis | O=C(c1ccc(Sc2cccc(C(F)(F)F)c2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1 | -8.702014 |
CHEMBL5169784 | 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](N)Cc1ccccc1)C(C)C)C(C)(C)C | '>' | 1,630 | ug.mL-1 | Aqueous solubility of compound at pH 4 by UPLC analysis | 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](N)Cc1ccccc1)C(C)C)C(C)(C)C | -2.77376 |
CHEMBL5193881 | 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](N)C(C)C)C(C)(C)C)C(C)(C)C | '<' | 1 | ug.mL-1 | Aqueous solubility of compound at pH 6.5 by UPLC analysis | 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](N)C(C)C)C(C)(C)C)C(C)(C)C | -5.970414 |