lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nn1c(S)nnc1CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: VTJHHKHGCGCCJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 599.13, ALogP 3.5, HBA 13, HBD 4, PSA 158.53, QED 0.11
Compound (SMILES): Nn1c(S)nnc1CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: AZHUNESGDLNFRT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 567.08, ALogP 2.14, HBA 14, HBD 5, PSA 178.76, QED 0.1
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CO)CN1
InChIKey: COOIUYFEGMMANR-GUBZILKMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 223.28, ALogP -0.53, HBA 4, HBD 2, PSA 76.36, QED 0.66
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CCO)CN1
InChIKey: KIXNBKBVFSPHGP-DCAQKATOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 237.3, ALogP -0.14, HBA 4, HBD 2, PSA 76.36, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CC(=O)O)CN1
InChIKey: SRHYBZUQTPZUAN-UTLUCORTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 251.29, ALogP -0.05, HBA 4, HBD 2, PSA 93.43, QED 0.73
Compound (SMILES): CN(C)C(=O)[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: PIFUTIDFOAPUKO-DCAQKATOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 264.33, ALogP -0.43, HBA 4, HBD 1, PSA 76.44, QED 0.73
Compound (SMILES): CN(C)C(=O)C[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: JGLXVBJXUDJYPU-WOPDTQHZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 278.36, ALogP -0.04, HBA 4, HBD 1, PSA 76.44, QED 0.79
Compound (SMILES): CN(C)C(=O)CC[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: AGBIWTMALJDOQZ-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 292.38, ALogP 0.35, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(N)=O)CN1
InChIKey: JEJIFJCHFQDJJT-CIUDSAMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 236.27, ALogP -1.04, HBA 4, HBD 2, PSA 99.22, QED 0.64
Compound (SMILES): CNC(=O)[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: PLCDITAKLXTZNC-GUBZILKMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 250.3, ALogP -0.77, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): CCNC(=O)[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: XDXKQJGPKUSKOC-DCAQKATOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 264.33, ALogP -0.38, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CCCNC(=O)[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: IFJOYRUJMNSPOW-SRVKXCTJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 278.36, ALogP 0.01, HBA 4, HBD 2, PSA 85.23, QED 0.76
Compound (SMILES): CCN(C)C(=O)[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: HUYOEFVNKFTLQH-SRVKXCTJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 278.36, ALogP -0.04, HBA 4, HBD 1, PSA 76.44, QED 0.79
Compound (SMILES): CCN(CC)C(=O)[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1
InChIKey: XBJFPGFLOKJCIA-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 292.38, ALogP 0.35, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2CCC2)CN1
InChIKey: ZVPAQXJJHYPPRX-SRVKXCTJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 276.34, ALogP -0.29, HBA 4, HBD 1, PSA 76.44, QED 0.75
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CN1
InChIKey: IDEMNOKYHUVWIE-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 290.37, ALogP 0.1, HBA 4, HBD 1, PSA 76.44, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2CCCCC2)CN1
InChIKey: JZBGRCDVAIOSTN-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 304.39, ALogP 0.49, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2CCCCCC2)CN1
InChIKey: IQCOWROPCJZUPP-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 318.42, ALogP 0.88, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2CCCCCCC2)CN1
InChIKey: WXMOXVJRLOTECY-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.45, ALogP 1.27, HBA 4, HBD 1, PSA 76.44, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CN1
InChIKey: OKOUXIORXUYCOI-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 306.37, ALogP -0.66, HBA 5, HBD 1, PSA 85.67, QED 0.73
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2CCSCC2)CN1
InChIKey: NWZHZMDXCGTRIQ-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 322.43, ALogP 0.05, HBA 5, HBD 1, PSA 76.44, QED 0.78
Compound (SMILES): C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N(C)C
InChIKey: SWPBVLLEPCHDKU-BJDJZHNGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 278.36, ALogP -0.04, HBA 4, HBD 1, PSA 76.44, QED 0.77
Compound (SMILES): CCN(C)C(=O)[C@H]1C[C@@H](C(=O)N2CCC[C@H]2C#N)N[C@H]1C
InChIKey: RLOKWBOSZYNBBV-CYDGBPFRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 292.38, ALogP 0.35, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1CCC1
InChIKey: RNCZDVLFBBQNEB-CYDGBPFRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 290.37, ALogP 0.1, HBA 4, HBD 1, PSA 76.44, QED 0.78
Compound (SMILES): C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1CCCC1
InChIKey: WCZSMXSFLKVYSI-XUXIUFHCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 304.39, ALogP 0.49, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1CCCCC1
InChIKey: JPDZLQLTXXLIRW-AJNGGQMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 318.42, ALogP 0.88, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1CCOCC1
InChIKey: NTCLOEBLELUOQN-XUXIUFHCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 320.39, ALogP -0.27, HBA 5, HBD 1, PSA 85.67, QED 0.76
Compound (SMILES): C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1CCSCC1
InChIKey: BXCLQUOIEGWLBI-XUXIUFHCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 336.46, ALogP 0.44, HBA 5, HBD 1, PSA 76.44, QED 0.79
Compound (SMILES): C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1Cc2ccccc2C1
InChIKey: PUOWRBLUOASTIC-MGHWNKPDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 352.44, ALogP 1.41, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): CCCNC(=O)c1cccc(/C=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2Cl)c1
InChIKey: OOWVKBAYJHDSEH-VAWYXSNFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 583.94, ALogP 9.31, HBA 4, HBD 1, PSA 64.36, QED 0.19
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)c2)c(Cl)c1
InChIKey: WKVXRXCNQNNVCW-FMQUCBEESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity
Measurement: EC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 722.11, ALogP 12.02, HBA 4, HBD 0, PSA 55.57, QED 0.12
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: GPQQUGDDZSPLMM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 559.83, ALogP 7.95, HBA 5, HBD 2, PSA 101.66, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)N(C)c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: OQAKDJLSFYPIPF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 573.86, ALogP 7.98, HBA 5, HBD 1, PSA 92.87, QED 0.23
Compound (SMILES): CCCN(C(=O)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc1Cl)c1cccc(C(=O)O)c1
InChIKey: OXSYMQGQTUQXLF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 601.91, ALogP 8.76, HBA 5, HBD 1, PSA 92.87, QED 0.2
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)N(Cc2ccccc2)c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: IJXLNFOPUCHASQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 649.96, ALogP 9.55, HBA 5, HBD 1, PSA 92.87, QED 0.16
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)N(CCc2ccccc2)c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: QSCYLLOENUTJSA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 663.99, ALogP 9.59, HBA 5, HBD 1, PSA 92.87, QED 0.15
Compound (SMILES): CC(C)(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: IFMOAZDMPOYCDF-ZHACJKMWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 556.87, ALogP 9.05, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccccc3)cc2Cl)c1
InChIKey: CNZACFCLDVRZJS-OUKQBFOZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of FXR in HEK293 cells in presence of CDCA by GAL4 transactivation activity
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 576.86, ALogP 9.42, HBA 4, HBD 1, PSA 72.56, QED 0.19
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccc4ccccc4c3)cc2Cl)c1
InChIKey: UCUWYYXYNMNGTN-VAWYXSNFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of FXR in HEK293 cells in presence of CDCA by GAL4 transactivation activity
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 626.92, ALogP 10.57, HBA 4, HBD 1, PSA 72.56, QED 0.17
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccc(-c4ccccc4)cc3)cc2Cl)c1
InChIKey: UPQFDICVBVVYGX-OUKQBFOZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of FXR in HEK293 cells in presence of CDCA by GAL4 transactivation activity
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 652.96, ALogP 11.08, HBA 4, HBD 1, PSA 72.56, QED 0.16
Compound (SMILES): CC(C)(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: ZQFCMJUELRQQFZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 573.86, ALogP 8.13, HBA 5, HBD 2, PSA 101.66, QED 0.23
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccc4ccccc4c3)cc2Cl)c1
InChIKey: LFODZVYWAHZURL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of FXR in HEK293 cells in presence of CDCA by GAL4 transactivation activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 643.91, ALogP 9.65, HBA 5, HBD 2, PSA 101.66, QED 0.17
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccc(-c4ccccc4)cc3)cc2Cl)c1
InChIKey: MTKXOBLNUXRWGQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of FXR in HEK293 cells in presence of CDCA by GAL4 transactivation activity
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 669.95, ALogP 10.17, HBA 5, HBD 2, PSA 101.66, QED 0.16
Compound (SMILES): C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: WXMARHKAXWRNDM-GAMIEDRGSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to IL-2 (unknown origin)
Measurement: Kd = 0.0289 nM (pChEMBL 10.539999961853027)
Descriptors: MW 576.77, ALogP 3.54, HBA 8, HBD 4, PSA 117.84, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)c(O)c(O)c12
InChIKey: SPZXXUUDYMHBSG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.34
Compound (SMILES): CC1CCC2CCCCC2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YXBCRJFFPSUINZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.88, ALogP 4.07, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): C[C@@H]1CCC[C@@H](COC(=O)N2CCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQGCZQHDJLXOTG-ZBFHGGJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 400.93, ALogP 3.5, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQGCZQHDJLXOTG-GDBMZVCRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 400.93, ALogP 3.5, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): O=C(OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1
InChIKey: SEAJQOVPCNEQHJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 452.94, ALogP 4.22, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): C[C@@H]1CCC[C@@H](COC(=O)NCCCn2ccnc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RCOHZBMIMMGVAW-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.98, ALogP 3.28, HBA 6, HBD 1, PSA 93.53, QED 0.62
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)NCCCn2ccnc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RCOHZBMIMMGVAW-SJLPKXTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.98, ALogP 3.28, HBA 6, HBD 1, PSA 93.53, QED 0.62
Compound (SMILES): O=C(NCCCn1ccnc1)OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YYDLJWLXGUNJPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.99, ALogP 4, HBA 6, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): O=C(NCCCn1ccnc1)OCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OHFJICWVVWUTLZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 440.95, ALogP 2.9, HBA 6, HBD 1, PSA 93.53, QED 0.64
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCC(N(C)C3CCN(C)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WROVAGDTPCEDAQ-HYBUGGRVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 541.16, ALogP 3.9, HBA 6, HBD 0, PSA 73.4, QED 0.54
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MFAXLGACINNOJC-DENIHFKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.09, ALogP 4.36, HBA 5, HBD 0, PSA 70.16, QED 0.6
Compound (SMILES): CC[C@@H]1CCC[C@H](COC(=O)N2CCC(N(C)C3CCN(C)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNLCBJQKFPOUQX-RCZVLFRGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 555.19, ALogP 4.29, HBA 6, HBD 0, PSA 73.4, QED 0.5
Compound (SMILES): CC[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LFZXHYJFDCRIGT-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.12, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): CN1CCC(N(C)C2CCN(C(=O)OC[C@H]3CCC[C@@H](Cc4ccccc4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: XFFPXCKCDGMNFE-XZWHSSHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 617.26, ALogP 5.12, HBA 6, HBD 0, PSA 73.4, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: WKJIFFVPSGZRSA-WUFINQPMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 574.19, ALogP 5.58, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): CC1CN(C2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FMMQURLBVRREQY-SAPFGXBXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 574.19, ALogP 6.1, HBA 5, HBD 0, PSA 70.16, QED 0.42
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: YQXKNZRDPZBYEE-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 560.16, ALogP 5.71, HBA 5, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): CC1CN(CC2CC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZVFYYUNCJRTCOQ-WQWAHSDSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 546.13, ALogP 5.18, HBA 5, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: PIUIWUNTOBSJLS-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: MDCFFHONKSCJGV-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: KZPKWWGBJWPHLN-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): CC1CN(CC2CC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SECUIVXEQRIXKP-WLSNNGNMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 564.12, ALogP 5.32, HBA 5, HBD 0, PSA 70.16, QED 0.46
Compound (SMILES): CC1CC(N2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HCHVNBOTRLPDIE-ZEIVTJPGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.18, ALogP 6.24, HBA 5, HBD 0, PSA 70.16, QED 0.4
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SAJYZUZYZMJMOG-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: XRMGQEUJTZXKOW-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)ccc2F)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GUPYEUJDVZGHHN-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: ZIKGOADCTDQKTA-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): CC1CC(N2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XUGYKOAXOOAKME-LCDJUMEXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 610.17, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GENDGMJZVTUESB-IAPPQJPRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccc(F)c(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: AYPPOWPEGSXNSJ-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](c2ccc(F)c(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: CFQQVQBSOVDKEE-YWEHKCAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 596.14, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.41
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIKey: PEFNSGRTCBGNAN-QNDFHXLGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 12680 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.38, ALogP -0.24, HBA 11, HBD 7, PSA 190.28, QED 0.26
Compound (SMILES): O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: JPUKWEQWGBDDQB-QSOFNFLRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 448.38, ALogP -0.24, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: CQLRUIIRRZYHHS-LFXZADKFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 478.41, ALogP -0.24, HBA 12, HBD 7, PSA 199.51, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DVGGLGXQSFURLP-VWMSDXGPSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 594.53, ALogP 1.73, HBA 13, HBD 7, PSA 216.58, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: HTQBXNHDCUEHJF-XWLPCZSASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in CHO cells assessed as increase in cAMP production
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 4186.64
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)[C@H](CC(=O)N1CCC(CCN2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: CYXPUCDOLFKSHG-RWZYWKSYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 785.91, ALogP 6.68, HBA 6, HBD 1, PSA 102.5, QED 0.19
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12
InChIKey: CUVNEENHHCPUBW-SZMVWBNQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 495.49, ALogP 0.02, HBA 7, HBD 3, PSA 166.08, QED 0.45
Compound (SMILES): O=C(CN1CC=CC[C@H](NC(=O)c2nccc3ccccc23)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: CYSVWWKUFVYDKU-SOOSJGDTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 2935 nM (pChEMBL 5.53000020980835)
Descriptors: MW 438.44, ALogP -0.13, HBA 7, HBD 3, PSA 137.93, QED 0.44
Compound (SMILES): O=C(CN1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: DXXBCUNHPRDBPM-JOHXPNBHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 437.45, ALogP 0.48, HBA 6, HBD 3, PSA 125.04, QED 0.46
Compound (SMILES): O=C(CN1CC=CC[C@H](NC(=O)c2cc3ccccc3s2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: DOODRBLVSRYGPT-CFMHULJUSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 443.48, ALogP 0.54, HBA 7, HBD 3, PSA 125.04, QED 0.46
Compound (SMILES): O=C(CN1CC=CC[C@H](NC(=O)c2ccccc2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: KDNLIZPYTNRPDB-QKBJIULESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 4196 nM (pChEMBL 5.380000114440918)
Descriptors: MW 387.39, ALogP -0.68, HBA 6, HBD 3, PSA 125.04, QED 0.45
Compound (SMILES): COc1cccc(C(=O)N[C@H]2CC=CCN(CC(=O)N[C@H]3CC(=O)OC3O)C2=O)c1
InChIKey: SLGABFRYGUXTAX-HGUAOMBGSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 417.42, ALogP -0.67, HBA 7, HBD 3, PSA 134.27, QED 0.41
Compound (SMILES): O=C(CN1CC=CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: BVJPYRNBJAYLGE-QKBJIULESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 1957 nM (pChEMBL 5.710000038146973)
Descriptors: MW 455.39, ALogP 0.34, HBA 6, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): O=C(CN1CC=CC[C@H](NC(=O)c2cccc(Cl)c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: IHBANUFEZLBSNC-QKBJIULESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 421.84, ALogP -0.02, HBA 6, HBD 3, PSA 125.04, QED 0.45
Compound (SMILES): O=C(CN1CC=CC[C@H](NC(=O)c2cc(Cl)ccc2Cl)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: YAXZZOWMNVKCTF-QKBJIULESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 456.28, ALogP 0.63, HBA 6, HBD 3, PSA 125.04, QED 0.44
Compound (SMILES): C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O
InChIKey: CBORVVSGKICHTH-PKTPTRIFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 451.48, ALogP 0.87, HBA 6, HBD 3, PSA 125.04, QED 0.46
Compound (SMILES): C[C@H](C(=O)N[C@H]1CC(=O)OC1O)N1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O
InChIKey: CBORVVSGKICHTH-MMZZENOVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 451.48, ALogP 0.87, HBA 6, HBD 3, PSA 125.04, QED 0.46
Compound (SMILES): CC1=CC[C@H](NC(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: YQZRHLUUJJGANG-QHEXFSSWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.48, ALogP 0.87, HBA 6, HBD 3, PSA 125.04, QED 0.46
Compound (SMILES): O=C(CN1CC(CO)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: GLJXUMWCEIUJCI-QHEXFSSWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.48, ALogP -0.16, HBA 7, HBD 4, PSA 145.27, QED 0.34
Compound (SMILES): O=C(CN1CC(CSCc2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: MFLPCWJZGMOISU-WKEDTZOBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.67, ALogP 2.78, HBA 7, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): O=C(CN1CC(CNCc2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: IHEDPKWYVCBBNQ-WKEDTZOBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.62, ALogP 1.64, HBA 7, HBD 4, PSA 137.07, QED 0.23
Compound (SMILES): O=C(CN1CC(CNS(=O)(=O)c2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: UIYYZKYDLKUXII-IGSIKQDTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 606.66, ALogP 0.83, HBA 8, HBD 4, PSA 171.21, QED 0.2
Compound (SMILES): O=C(CN1CC(CNC(=O)c2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: DXEWLXOQDLTJTP-PIMKWFGFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 570.6, ALogP 1.28, HBA 7, HBD 4, PSA 154.14, QED 0.24
Compound (SMILES): COc1ccccc1C(=O)NCC1=CC[C@H](NC(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: YEUTYABUIBVFMW-OKHJTSFASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 3372 nM (pChEMBL 5.46999979019165)
Descriptors: MW 600.63, ALogP 1.29, HBA 8, HBD 4, PSA 163.37, QED 0.21
Compound (SMILES): COc1cccc(C(=O)NCC2=CC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N(CC(=O)N[C@H]3CC(=O)OC3O)C2)c1
InChIKey: VURUGTWAAZWTEC-URFMBUMFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 600.63, ALogP 1.29, HBA 8, HBD 4, PSA 163.37, QED 0.21
Compound (SMILES): COc1ccc(C(=O)NCC2=CC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N(CC(=O)N[C@H]3CC(=O)OC3O)C2)cc1
InChIKey: ZJOMIVVGRLRQHB-URFMBUMFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 600.63, ALogP 1.29, HBA 8, HBD 4, PSA 163.37, QED 0.21
Compound (SMILES): [Cl-].c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: FCFZKAVCDNTYID-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P28272
Assay: Inhibition of Saccharomyces cerevisiae DHOD
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccc2)c2ccccc2)c1O
InChIKey: SDUJCHJWBKZEPC-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 323.35, ALogP 3.04, HBA 5, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): c1ccc2c(c1)[nH]c1ccccc12
InChIKey: UJOBWOGCFQCDNV-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 167.21, ALogP 3.32, HBA 0, HBD 1, PSA 15.79, QED 0.53
Compound (SMILES): C1=Cc2ccccc2Nc2ccccc21
InChIKey: LCGTWRLJTMHIQZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 193.25, ALogP 3.91, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1O
InChIKey: ZKBILMWSVPPRAT-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 78800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2O)cc1
InChIKey: NXBNYUSXDBHELA-DHZHZOJOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccccc2O)cc1
InChIKey: NSBRMLGDDBWATL-FMIVXFBMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.33, ALogP 3.35, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.24, ALogP -1.13, HBA 4, HBD 4, PSA 121.1, QED 0.49
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2O)cc1OC
InChIKey: MFLSRHQHCDTOGH-VQHVLOKHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using Tyramine hydrochloride as substrate preincubated for 30 mins followed by substrate addition and measured for 1 hr by fluorometric method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1O
InChIKey: CWSQRPNIIOUPKK-FNORWQNLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 3.02, HBA 4, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccccc1O
InChIKey: RTGXXLFEOHIIBM-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 214.22, ALogP 2.88, HBA 3, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1
InChIKey: CGIBCVBDFUTMPT-RMKNXTFCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: CEBBHGDAHZDJTP-FNORWQNLSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 344.36, ALogP 3.32, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)c1c(O)cc(O)cc1O
InChIKey: MDRJIGPMMMALHB-DUXPYHPUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 288.25, ALogP 2.11, HBA 6, HBD 5, PSA 118.22, QED 0.44
Compound (SMILES): COc1ccc(C2CC(=O)c3ccccc3O2)cc1
InChIKey: QIUYUYOXCGBABP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.28, ALogP 3.4, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): CSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: NYNJGJOFSOTWCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 344.46, ALogP 3.66, HBA 5, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): CCSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: UOOQNTPEOIQCCB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 358.49, ALogP 4.05, HBA 5, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): CSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: MHDUPGXZSYTUOS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 362.45, ALogP 3.8, HBA 5, HBD 0, PSA 51.96, QED 0.66
Compound (SMILES): CCSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: CFMNRRZDZVEGLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.48, ALogP 4.19, HBA 5, HBD 0, PSA 51.96, QED 0.63
Compound (SMILES): CSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(Cl)cc1
InChIKey: PEUJPFUTHRBGQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 378.91, ALogP 4.32, HBA 5, HBD 0, PSA 51.96, QED 0.63
Compound (SMILES): COc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
InChIKey: YLZYAUCOYZKLMA-SJCJKPOMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.29, ALogP 3.03, HBA 5, HBD 0, PSA 46.15, QED 0.81
Compound (SMILES): CCSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(Cl)cc1
InChIKey: URNQTUOGQBOJDM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 392.93, ALogP 4.71, HBA 5, HBD 0, PSA 51.96, QED 0.59
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
InChIKey: HKQYGTCOTHHOMP-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78