lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XOGDITZCAXDMCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 368.46, ALogP 3.53, HBA 4, HBD 2, PSA 81.42, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1
InChIKey: LQYZOJLODAHKHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 347.22, ALogP 2.96, HBA 4, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): CN(C)c1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LTKHAOIYRFOKFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 305.4, ALogP 2.01, HBA 4, HBD 2, PSA 75.43, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc4c(c3)CCCC4)ccc2=O)cc1
InChIKey: RUQTUXXDADUUIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 381.46, ALogP 2.43, HBA 5, HBD 1, PSA 95.05, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cc4ccccc4)cc3)ccc2=O)cc1
InChIKey: MLHPGRZXKSDTCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 417.49, ALogP 3.14, HBA 5, HBD 1, PSA 95.05, QED 0.54
Compound (SMILES): CCCc1ccc(-c2ccc(=O)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: GTUTZABHNNYXKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 369.45, ALogP 2.5, HBA 5, HBD 1, PSA 95.05, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc4c5c(cccc35)CC4)ccc2=O)cc1
InChIKey: FROJFHCODSNRJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 403.46, ALogP 2.8, HBA 5, HBD 1, PSA 95.05, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc4c(c3)CCC4)ccc2=O)cc1
InChIKey: ASVFSKMFGSPSTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 367.43, ALogP 2.04, HBA 5, HBD 1, PSA 95.05, QED 0.77
Compound (SMILES): CCOc1ccc(-c2ccc(=O)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: XYEWQCLAORPMAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 371.42, ALogP 1.95, HBA 6, HBD 1, PSA 104.28, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)ccc2=O)cc1
InChIKey: KGZZBTVPKLHNIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 419.46, ALogP 3.34, HBA 6, HBD 1, PSA 104.28, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(C4CCCCC4)cc3)ccc2=O)cc1
InChIKey: XBXATBPOUKZARK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 409.51, ALogP 3.59, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(I)cc3)ccc2=O)cc1
InChIKey: NTTWKWJVMNAIGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 453.26, ALogP 2.15, HBA 5, HBD 1, PSA 95.05, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)ccc2=O)cc1
InChIKey: RVTCKLNSMDIZLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 345.36, ALogP 1.69, HBA 5, HBD 1, PSA 95.05, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Br)cc3)ccc2=O)cc1
InChIKey: WNJFYNRNBYCFGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 5.45 nM (pChEMBL 8.260000228881836)
Descriptors: MW 406.26, ALogP 2.31, HBA 5, HBD 1, PSA 95.05, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)c(F)c3)ccc2=O)cc1
InChIKey: CPIAZPLWSSWLEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 363.35, ALogP 1.83, HBA 5, HBD 1, PSA 95.05, QED 0.77
Compound (SMILES): CC(C)C[C@H](OC(=O)C(C)(C)C)C(=O)NC1(C(=O)N[C@@H](CCc2ccccc2)C(=O)OC(C)(C)C)CCCC1
InChIKey: DTAABNYDKJLOPO-ZEQRLZLVSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant 6His-tagged DAGT1 expressed in fall armyworm Sf9 cells using diolein and oleoyl-CoA incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 544.73, ALogP 4.88, HBA 6, HBD 2, PSA 110.8, QED 0.38
Compound (SMILES): CC(C)C[C@H](OC(=O)C(C)(C)C)C(=O)NC1(C(=O)N[C@@H](CCc2ccccc2)c2nc(C3CC3)no2)CCCC1
InChIKey: ZLXDMPCZBDUFQA-ZEQRLZLVSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant 6His-tagged DAGT1 expressed in fall armyworm Sf9 cells using diolein and oleoyl-CoA incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 552.72, ALogP 5.17, HBA 7, HBD 2, PSA 123.42, QED 0.35
Compound (SMILES): CCOC[C@H](CCc1ccccc1)NC(=O)C1(NC(=O)CC2C3CC4CC(C3)CC2C4)CCCC1
InChIKey: UOJNSBOIOALWPI-PAFHFTLBSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant 6His-tagged DAGT1 expressed in fall armyworm Sf9 cells using diolein and oleoyl-CoA incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 480.69, ALogP 5.03, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): CCOC[C@H](CCc1ccccc1)NS(=O)(=O)c1cccc(NC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C)c1
InChIKey: GFBVEHZZTCTYAR-AHWVRZQESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant 6His-tagged DAGT1 expressed in fall armyworm Sf9 cells using diolein and oleoyl-CoA incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.73, ALogP 4.95, HBA 6, HBD 2, PSA 110.8, QED 0.32
Compound (SMILES): CC1(C(=O)NC(C)(C)C(=O)Nc2nc(C(C)(C)C)n(-c3ccc(F)cc3)n2)CC1
InChIKey: XCKXIXPSSYFKAF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant 6His-tagged DAGT1 expressed in fall armyworm Sf9 cells using diolein and oleoyl-CoA incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 3.34, HBA 5, HBD 2, PSA 88.91, QED 0.8
Compound (SMILES): CC(C)(NC(=O)C1(C(F)(F)F)CC1)C(=O)Nc1nc(C(C)(C)C)n(-c2ccc(F)cc2)n1
InChIKey: WBGGCMUJJLXITR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant 6His-tagged DAGT1 expressed in fall armyworm Sf9 cells using diolein and oleoyl-CoA incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 455.46, ALogP 3.88, HBA 5, HBD 2, PSA 88.91, QED 0.67
Compound (SMILES): CC(C)(NC(=O)c1ccc(F)cc1)C(=O)Nc1nc(C(C)(C)C)n(-c2ccc(F)cc2)n1
InChIKey: RSYQKKCSSTUCAH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant 6His-tagged DAGT1 expressed in fall armyworm Sf9 cells using diolein and oleoyl-CoA incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 441.48, ALogP 3.99, HBA 5, HBD 2, PSA 88.91, QED 0.63
Compound (SMILES): CC(C)(NC(=O)C1(C(F)(F)F)CC1)C(=O)Nc1nc(C(C)(C)c2ccc(F)cc2)n(-c2ccc(F)cc2)n1
InChIKey: MOASSYGDODTDOS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant 6His-tagged DAGT1 expressed in fall armyworm Sf9 cells using diolein and oleoyl-CoA incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 535.52, ALogP 5.05, HBA 5, HBD 2, PSA 88.91, QED 0.41
Compound (SMILES): CC(C)(NC(=O)C1(C(F)(F)F)CC1)C(=O)Nc1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1
InChIKey: FHONMXXMJLOINN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant 6His-tagged DAGT1 expressed in fall armyworm Sf9 cells using diolein and oleoyl-CoA incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 493.44, ALogP 4.39, HBA 5, HBD 2, PSA 88.91, QED 0.5
Compound (SMILES): Cc1cc(F)ccc1-n1nc(NC(=O)C(C)(C)NC(=O)C2(C(F)(F)F)CC2)nc1-c1ccc(F)cc1
InChIKey: YOWNMXFCRZXCLX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant 6His-tagged DAGT1 expressed in fall armyworm Sf9 cells using diolein and oleoyl-CoA incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 507.46, ALogP 4.7, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2ccccc2)cc1)NO
InChIKey: AEIVDBATQVVQFS-RCCKNPSSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 353.42, ALogP 3.26, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): Cc1ccccc1-c1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1
InChIKey: KZOLDOJCWPFTDL-PXLXIMEGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.45, ALogP 3.57, HBA 4, HBD 3, PSA 90.79, QED 0.27
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2ccccn2)cc1)NO
InChIKey: JIUXQGFMZKHYME-KGENOOAVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 354.41, ALogP 2.65, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2cccnc2)cc1)NO
InChIKey: SOSXJHXYTVYMTE-FYJGNVAPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 354.41, ALogP 2.65, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2ccncc2)cc1)NO
InChIKey: DZJZQNLBLZSWDQ-KGENOOAVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 354.41, ALogP 2.65, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2cncnc2)cc1)NO
InChIKey: IMLRCIJPRAFHAV-UFFVCSGVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 355.4, ALogP 2.05, HBA 6, HBD 3, PSA 116.57, QED 0.28
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2cccs2)cc1)NO
InChIKey: MSBSKEZZBZJPHP-CPNJWEJPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 359.45, ALogP 3.32, HBA 5, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): COc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)NO)c1
InChIKey: QCPBJKRCLFMXLT-LICLKQGHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 386.25, ALogP 2.36, HBA 5, HBD 3, PSA 100.02, QED 0.26
Compound (SMILES): COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCC(=O)NO
InChIKey: BLFYTNNCLMBCJO-LICLKQGHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 353.38, ALogP 1.32, HBA 7, HBD 4, PSA 129.48, QED 0.22
Compound (SMILES): O=C(CCCCCCC(=O)N/N=C/c1ccc(-c2ccccc2)cc1)NO
InChIKey: BRWRMTIGOLBNCP-CJLVFECKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 367.45, ALogP 3.65, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): O=C(CCCCC(=O)N/N=C/c1ccc(-c2ccccc2)cc1)NO
InChIKey: JFEZCHSJOLHFSK-XSFVSMFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 339.4, ALogP 2.87, HBA 4, HBD 3, PSA 90.79, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3ccc(C)c(Cl)c3)c(C)s2)cc1OC1CCCC1
InChIKey: VNKJXNDLRNRPNV-UHFFFAOYSA-N
Target: SUMO-activating enzyme subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant GST-fused SUMO E1 (unknown origin) using RanGAP1 as substrate after 2 hrs by immunoblot analysis
Measurement: IC50 = 92600 nM (pChEMBL 4.03000020980835)
Descriptors: MW 472.01, ALogP 7.05, HBA 5, HBD 2, PSA 72.48, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2nc(-c3ccc(C)c(Cl)c3)c(C)s2)cc1
InChIKey: ZYHIWKGAPILEBV-UHFFFAOYSA-N
Target: Threonine aspartase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6P5
Assay: Inhibition of recombinant Taspase1 (unknown origin) using FRPR as substrate preincubated with compound followed by substrate addition by fluorescence spectrometry
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.96, ALogP 4.9, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): COc1cc(NC(=O)Nc2nc(-c3nc4ccccc4s3)cs2)cc(OC)c1OC
InChIKey: LUQXQUHPHVVGPJ-UHFFFAOYSA-N
Target: SUMO-activating enzyme subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant GST-fused SUMO E1 (unknown origin) using RanGAP1 as substrate after 2 hrs by immunoblot analysis
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 442.52, ALogP 5.09, HBA 8, HBD 2, PSA 94.6, QED 0.43
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc3c(c2)OCO3)n1
InChIKey: WJRGPYNPFGAEOB-UHFFFAOYSA-N
Target: SUMO-activating enzyme subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant GST-fused SUMO E1 (unknown origin) using RanGAP1 as substrate after 2 hrs by immunoblot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.45, ALogP 3.56, HBA 7, HBD 3, PSA 123.16, QED 0.43
Compound (SMILES): C[C@@H](Nc1ncnc2sc(-c3ccccc3C(N)=O)cc12)c1ccccc1
InChIKey: PLKYPQUBIRABHS-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 374.47, ALogP 4.63, HBA 5, HBD 2, PSA 80.9, QED 0.53
Compound (SMILES): COc1cccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c1OC
InChIKey: NUBFTMKPGIRNJM-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 391.5, ALogP 5.55, HBA 6, HBD 1, PSA 56.27, QED 0.47
Compound (SMILES): COc1cc(F)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIKey: IPSJVIXRVFIWCU-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 379.46, ALogP 5.68, HBA 5, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): COc1ccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c(OC)c1
InChIKey: VAYRHCIGDOYPGO-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.5, ALogP 5.55, HBA 6, HBD 1, PSA 56.27, QED 0.47
Compound (SMILES): COc1cccc(OC)c1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIKey: GINFBUYQPIZQEZ-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.5, ALogP 5.55, HBA 6, HBD 1, PSA 56.27, QED 0.47
Compound (SMILES): C[C@@H](Nc1ncnc2sc(-c3ccc(C(=O)NCCN(C)C)cc3)cc12)c1ccccc1
InChIKey: YKXZIJJSMKNGPV-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.59, ALogP 4.82, HBA 6, HBD 2, PSA 70.15, QED 0.41
Compound (SMILES): C[C@@H](Nc1ncnc2sc(-c3cccc(C(=O)NCCN(C)C)c3)cc12)c1ccccc1
InChIKey: UMLZOFUYBPNPTG-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 445.59, ALogP 4.82, HBA 6, HBD 2, PSA 70.15, QED 0.41
Compound (SMILES): COc1cc(C(N)=O)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIKey: ITWPODZEFMSAEW-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.5, ALogP 4.64, HBA 6, HBD 2, PSA 90.13, QED 0.49
Compound (SMILES): COc1c(C=O)cccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIKey: LXNKSHBXVPQHPU-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 389.48, ALogP 5.35, HBA 6, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): COc1c(CO)cccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIKey: SQUQAWDKEWMOOC-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 391.5, ALogP 5.03, HBA 6, HBD 2, PSA 67.27, QED 0.48
Compound (SMILES): COC(=O)c1cccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c1OC
InChIKey: IMFSRMUJOCEGFM-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.51, ALogP 5.33, HBA 7, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): COc1c(C(=O)NCCN(C)C)cccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIKey: NRGHKVNPTSPJAS-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.62, ALogP 4.83, HBA 7, HBD 2, PSA 79.38, QED 0.36
Compound (SMILES): COC(=O)c1ccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c(OC)c1
InChIKey: TVCOOUOSYRSXSU-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.51, ALogP 5.33, HBA 7, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): COc1cc(C(=O)NCCN(C)C)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIKey: LHAORNIMHMDHKB-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 475.62, ALogP 4.83, HBA 7, HBD 2, PSA 79.38, QED 0.36
Compound (SMILES): COc1ccc(C=O)cc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIKey: CKCCUWSFMHCHHH-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.48, ALogP 5.35, HBA 6, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): COc1ccc(CO)cc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIKey: AGJONGDBGKWFFN-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.5, ALogP 5.03, HBA 6, HBD 2, PSA 67.27, QED 0.48
Compound (SMILES): COC(=O)c1ccc(OC)c(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c1
InChIKey: AARBVSHAOOSSTN-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.51, ALogP 5.33, HBA 7, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NCCN(C)C)cc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIKey: DXLAGRLIXBCIQY-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 475.62, ALogP 4.83, HBA 7, HBD 2, PSA 79.38, QED 0.36
Compound (SMILES): COC(=O)c1cc(OC)c(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c(OC)c1
InChIKey: TVZHKACIUDGIDJ-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.53, ALogP 5.34, HBA 8, HBD 1, PSA 82.57, QED 0.38
Compound (SMILES): COc1cc(C(=O)NCCN(C)C)cc(OC)c1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1
InChIKey: ZKSWWQOGYYSNIO-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 505.64, ALogP 4.84, HBA 8, HBD 2, PSA 88.61, QED 0.32
Compound (SMILES): OCc1cccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3s2)c1
InChIKey: LQVPYKCHIWPATB-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.47, ALogP 4, HBA 6, HBD 3, PSA 78.27, QED 0.47
Compound (SMILES): COc1cccc(OC)c1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1
InChIKey: SIQIYGQLUVVWAO-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 407.5, ALogP 4.52, HBA 7, HBD 2, PSA 76.5, QED 0.47
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3s2)cc1
InChIKey: ZYJYGLABXXBPIS-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.59, ALogP 3.8, HBA 7, HBD 3, PSA 90.38, QED 0.35
Compound (SMILES): COc1cc(C(N)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1
InChIKey: DWBMTUNNALZVLR-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 420.49, ALogP 3.61, HBA 7, HBD 3, PSA 110.36, QED 0.42
Compound (SMILES): OC[C@@H](Nc1ncnc2sc(-c3ccccc3)cc12)c1ccccc1
InChIKey: GKSZBFDMOQFVCQ-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Z -LYTE assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 347.44, ALogP 4.5, HBA 5, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC/C=C(\C)C(=O)OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O
InChIKey: SVAOKUCSYGOWSM-KJQUAOOJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase after 30 mins by microplate reader-based Ellman's method
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 516.59, ALogP 3.22, HBA 9, HBD 2, PSA 124.66, QED 0.29
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc(C(C)(C)C)cc2)n1
InChIKey: LZLBEEITDGAXLM-UHFFFAOYSA-N
Target: SUMO-activating enzyme subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant GST-fused SUMO E1 (unknown origin) using RanGAP1 as substrate after 2 hrs by immunoblot analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 456.55, ALogP 5.13, HBA 5, HBD 3, PSA 104.7, QED 0.39
Compound (SMILES): COc1cc(NC(=O)Nc2cc(-c3ccccc3)nn2-c2nc(C)cc(=O)[nH]2)cc(OC)c1
InChIKey: ZEBABPXRKDFXPV-UHFFFAOYSA-N
Target: SUMO-activating enzyme subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant GST-fused SUMO E1 (unknown origin) using RanGAP1 as substrate after 2 hrs by immunoblot analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 446.47, ALogP 3.59, HBA 7, HBD 3, PSA 123.16, QED 0.42
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(-c3ccccc3)cc2NC(=O)Nc2ccc3c(c2)OCO3)n1
InChIKey: JNUHIXVJDOWOGL-UHFFFAOYSA-N
Target: SUMO-activating enzyme subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant GST-fused SUMO E1 (unknown origin) using RanGAP1 as substrate after 2 hrs by immunoblot analysis
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 430.42, ALogP 3.3, HBA 7, HBD 3, PSA 123.16, QED 0.46
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1C(F)(F)F
InChIKey: JAGKQDVFEZAXDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3579 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.31, ALogP 3.05, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): Cc1cccc(CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIKey: HAFRNJXLJDDRRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1503 nM (pChEMBL 5.820000171661377)
Descriptors: MW 287.34, ALogP 2.34, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(C(F)(F)F)c1
InChIKey: JDOORKUZGBSKNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.31, ALogP 3.05, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: KPSNSIQILVDOIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.34, ALogP 2.34, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: XPJXJBMDXCUVRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 341.31, ALogP 3.05, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIKey: AEXZCDSGHARLRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2479 nM (pChEMBL 5.610000133514404)
Descriptors: MW 291.3, ALogP 2.17, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)cc1
InChIKey: AWMOAZTUTVLRFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2361 nM (pChEMBL 5.630000114440918)
Descriptors: MW 307.76, ALogP 2.68, HBA 3, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(Br)cc1
InChIKey: HEMLKQMQAFHMID-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.21, ALogP 2.79, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FEEPYZGZJFLONU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 318.31, ALogP 1.94, HBA 5, HBD 0, PSA 97.59, QED 0.64
Compound (SMILES): COc1cccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIKey: MOSTYHKYQCUWGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 331.35, ALogP 1.72, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): CC1=CC(=O)N(Cc2ccc(F)cc2)S(=O)(=O)O1
InChIKey: QTGYNOVFUHWAHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.27, ALogP 1.33, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): CC1=CC(=O)N(Cc2ccc(Cl)cc2)S(=O)(=O)O1
InChIKey: NGJPMPYTTZGOQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.72, ALogP 1.85, HBA 4, HBD 0, PSA 63.68, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Cc2ccc([N+](=O)[O-])cc2)S(=O)(=O)O1
InChIKey: GOGAOWVWSWUKHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.28, ALogP 1.1, HBA 6, HBD 0, PSA 106.82, QED 0.61
Compound (SMILES): COc1cccc(C(=O)CN2C(=O)C=C(C)OS2(=O)=O)c1
InChIKey: HZWYPJUCFNEDNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.32, ALogP 0.89, HBA 6, HBD 0, PSA 89.98, QED 0.77
Compound (SMILES): CC1=CC(OCC(=O)c2ccc(Br)cc2)=NS(=O)(=O)O1
InChIKey: OXPGWGBPMSFWIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9717 nM (pChEMBL 5.010000228881836)
Descriptors: MW 360.19, ALogP 2.23, HBA 5, HBD 0, PSA 82.03, QED 0.77
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)O1
InChIKey: AYFURZQJXAYOBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2047 nM (pChEMBL 5.690000057220459)
Descriptors: MW 326.29, ALogP 0.78, HBA 7, HBD 0, PSA 123.89, QED 0.45
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2ccc(C#N)cc2)S(=O)(=O)O1
InChIKey: KDBRIXOWSMBZML-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 306.3, ALogP 0.75, HBA 6, HBD 0, PSA 104.54, QED 0.76
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2ccc(-c3ccccc3)cc2)S(=O)(=O)O1
InChIKey: FTDYLXKSXXTXOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 2.54, HBA 5, HBD 0, PSA 80.75, QED 0.79
Compound (SMILES): CC1=CC(OCC(=O)c2ccc(Cl)cc2Cl)=NS(=O)(=O)O1
InChIKey: GIXCAZJKYIVDFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.18, ALogP 2.77, HBA 5, HBD 0, PSA 82.03, QED 0.78
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Sc1ccccc1[N+](=O)[O-]
InChIKey: XTEABMFZLAEEKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.35, ALogP 2.45, HBA 6, HBD 0, PSA 97.59, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1
InChIKey: JXJJQOHWSVYHLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 433.3, ALogP 2.75, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n[nH]1
InChIKey: APJUZAGRSMLTLK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 321.42, ALogP 3.44, HBA 3, HBD 3, PSA 57.78, QED 0.52
Compound (SMILES): O=C(NCCCCCCS)c1ccn[nH]1
InChIKey: OJQALHBLSWWPHJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 227.33, ALogP 1.63, HBA 3, HBD 3, PSA 57.78, QED 0.49
Compound (SMILES): O=C(NCCCCCCS)c1cc(C2CCCCC2)n[nH]1
InChIKey: IZLZQCGILASHEY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 309.48, ALogP 3.68, HBA 3, HBD 3, PSA 57.78, QED 0.51
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccccc2)n[nH]1
InChIKey: SZTCVPCNBUBKBA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 303.43, ALogP 3.3, HBA 3, HBD 3, PSA 57.78, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCCCCCS)[nH]n2)cc1
InChIKey: OOUYKJDOCDQJBU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 333.46, ALogP 3.31, HBA 4, HBD 3, PSA 67.01, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCCCCCS)[nH]n2)cc1OC
InChIKey: KATIKUFCGSOWFA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 363.48, ALogP 3.31, HBA 5, HBD 3, PSA 76.24, QED 0.45
Compound (SMILES): COc1cc(-c2cc(C(=O)NCCCCCCS)[nH]n2)cc(OC)c1OC
InChIKey: HIUNIEQHYXYXSL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.51, ALogP 3.32, HBA 6, HBD 3, PSA 85.47, QED 0.4
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1
InChIKey: NUVBVOUKGLEFEW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 379.53, ALogP 4.96, HBA 3, HBD 3, PSA 57.78, QED 0.36
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2cccc3ccccc23)n[nH]1
InChIKey: DMZKVNPCIQQAQC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 353.49, ALogP 4.45, HBA 3, HBD 3, PSA 57.78, QED 0.41
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc3ccccc3c2)n[nH]1
InChIKey: IHZUFYDWUXKHAA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 353.49, ALogP 4.45, HBA 3, HBD 3, PSA 57.78, QED 0.41
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccncc2)n[nH]1
InChIKey: KYZMEJZVXICXQX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 304.42, ALogP 2.69, HBA 4, HBD 3, PSA 70.67, QED 0.52
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2cccnc2)n[nH]1
InChIKey: UMHAIDYPJKYSES-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 304.42, ALogP 2.69, HBA 4, HBD 3, PSA 70.67, QED 0.52
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccccn2)n[nH]1
InChIKey: VRGLHLDCWONREK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 304.42, ALogP 2.69, HBA 4, HBD 3, PSA 70.67, QED 0.52
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2cnccn2)n[nH]1
InChIKey: GYWQCXUVPDWXRB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 305.41, ALogP 2.09, HBA 5, HBD 3, PSA 83.56, QED 0.51
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2c[nH]c3ccccc23)n[nH]1
InChIKey: QTJRTUWSBZMZMT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.47, ALogP 3.78, HBA 3, HBD 4, PSA 73.57, QED 0.37
Compound (SMILES): COc1ccc2ccc3occ(CNC(C)=O)c3c2c1
InChIKey: QPKNKIVHVXHLQH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 269.3, ALogP 3.23, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): COc1ccc2ccc3occ(CCNC(C)=O)c3c2c1
InChIKey: YKMQNVAWVSTIDM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 283.33, ALogP 3.27, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3oc(CNC(C)=O)cc3c2c1
InChIKey: OLPXPLWYIHZBLK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 269.3, ALogP 3.23, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): COc1ccc2ccc3oc(CCNC(C)=O)cc3c2c1
InChIKey: DSOPWFZZKUFORW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 283.33, ALogP 3.27, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3occ(CNC(=O)C4CC4)c3c2c1
InChIKey: SFKRKLDYEDLTLS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 295.34, ALogP 3.62, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3occ(CCNC(=O)C4CC4)c3c2c1
InChIKey: MEMHWYDEBRSNOK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 309.37, ALogP 3.66, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): COc1ccc2ccc3oc(CNC(=O)C4CC4)cc3c2c1
InChIKey: WEFKQHLHMUQVJD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 295.34, ALogP 3.62, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): COc1ccc2ccc3oc(CCNC(=O)C4CC4)cc3c2c1
InChIKey: VKYUOILGTCMHLV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 309.37, ALogP 3.66, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): COc1ccc2ccc3occ(CNC(=O)C(C)C)c3c2c1
InChIKey: PSTWWJGKGVTVBX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.35, ALogP 3.87, HBA 3, HBD 1, PSA 51.47, QED 0.8