lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccc(F)cc2)CC1
InChIKey: QVROIEXRBSTOIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 336.39, ALogP 1.19, HBA 5, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccccc2F)CC1
InChIKey: BTRGXXLRTXHSFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4335 nM (pChEMBL 5.360000133514404)
Descriptors: MW 336.39, ALogP 1.19, HBA 5, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: KERVCQQPIQCZTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 387.29, ALogP 2.36, HBA 5, HBD 1, PSA 79.53, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(c2ccncc2S(N)(=O)=O)CC1
InChIKey: NKDFYJLFMUNEAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 348.43, ALogP 1.06, HBA 6, HBD 1, PSA 88.76, QED 0.89
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3ccncc3S(N)(=O)=O)CC2)c1
InChIKey: GHVYIQQILVQRTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5335 nM (pChEMBL 5.269999980926514)
Descriptors: MW 346.46, ALogP 1.67, HBA 5, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccccn2)CC1
InChIKey: VCAZFWVXVKEZAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 319.39, ALogP 0.45, HBA 6, HBD 1, PSA 92.42, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ncccn2)CC1
InChIKey: DNYJMYWRVNNZKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.38, ALogP -0.15, HBA 7, HBD 1, PSA 105.31, QED 0.84
Compound (SMILES): CC(C)c1ccc(O)c(Cn2c(-c3ccccc3)nc3c(O)c(O)c(O)cc3c2=O)c1
InChIKey: UGGKGLCTXKBKQS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Mcl-1 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 418.45, ALogP 4.06, HBA 7, HBD 4, PSA 115.81, QED 0.37
Compound (SMILES): CCCCNC(=O)c1cc(O)c(O)c(O)c1NC(=O)c1ccccc1
InChIKey: IWZMHFXKLAUBEP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Mcl-1 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.37, ALogP 2.59, HBA 5, HBD 5, PSA 118.89, QED 0.31
Compound (SMILES): O=C(Nc1c(C(=O)NCc2ccccc2)cc(O)c(O)c1O)c1ccccc1
InChIKey: VYQFVFZWQVNTIH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Mcl-1 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 2816 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.38, ALogP 2.99, HBA 5, HBD 5, PSA 118.89, QED 0.35
Compound (SMILES): O=C(Nc1c(C(=O)NCCCc2ccccc2)cc(O)c(O)c1O)c1ccccc1
InChIKey: DINUCAJXYUJGEX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Mcl-1 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 406.44, ALogP 3.42, HBA 5, HBD 5, PSA 118.89, QED 0.23
Compound (SMILES): O=c1[nH]cnc2c(O)c(O)c(O)cc12
InChIKey: RNUPWQDKOJAKGW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Mcl-1 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 5981 nM (pChEMBL 5.21999979019165)
Descriptors: MW 194.15, ALogP 0.04, HBA 5, HBD 4, PSA 106.44, QED 0.44
Compound (SMILES): O=c1c2cc(O)c(O)c(O)c2nc(-c2ccccc2)n1Cc1ccccc1
InChIKey: JQFLKAJQKGNCSW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Mcl-1 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 1214 nM (pChEMBL 5.920000076293945)
Descriptors: MW 360.37, ALogP 3.23, HBA 6, HBD 3, PSA 95.58, QED 0.49
Compound (SMILES): Cc1ccc(O)c(Cn2c(-c3ccccc3)nc3c(O)c(O)c(O)cc3c2=O)c1
InChIKey: SYEGIOUDEHFYQT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid BH3 peptide from recombinant Mcl-1 (unknown origin) expressed in Escherichia coli BL21 after 10 mins by fluorescence polarization assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 390.4, ALogP 3.24, HBA 7, HBD 4, PSA 115.81, QED 0.4
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccccc4)cc3c2)c1F
InChIKey: YERVPYFXYVVHNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.5, ALogP 4.91, HBA 4, HBD 3, PSA 103.95, QED 0.36
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(F)cc4)nc3c2)c1F
InChIKey: ZNWOITVVCOGPSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 489.48, ALogP 4.45, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)c1F
InChIKey: AQYIPUNRXLBLNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 488.49, ALogP 5.05, HBA 4, HBD 3, PSA 103.95, QED 0.34
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C)nc3c2)c1F
InChIKey: HYIMLVNDPJGSTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.42, ALogP 2.95, HBA 5, HBD 3, PSA 116.84, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(CC)nc3c2)c1F
InChIKey: GQGOEWVTTWLKJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 423.45, ALogP 3.2, HBA 5, HBD 3, PSA 116.84, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C(C)C)nc3c2)c1F
InChIKey: OOGRUVCBNCZRCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 437.47, ALogP 3.76, HBA 5, HBD 3, PSA 116.84, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C(C)(C)C)nc3c2)c1F
InChIKey: WYMUKRFOLZTYHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.5, ALogP 3.94, HBA 5, HBD 3, PSA 116.84, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(C4CCC4)nc3c2)c1F
InChIKey: IKOQWROYZGPRAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 449.48, ALogP 3.91, HBA 5, HBD 3, PSA 116.84, QED 0.51
Compound (SMILES): CNc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1
InChIKey: BZVIIPOKCSDKTI-PSASIEDQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) assessed as reduction of EPO-induced STAT5 phosphorylation by cell based assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 284.32, ALogP 1.46, HBA 6, HBD 3, PSA 106.49, QED 0.79
Compound (SMILES): N#C[C@H]1CCC[C@H]1Nc1nc(N2CCCCC2)nc2c(=O)[nH]ccc12
InChIKey: ZNXONFKMMRQSLC-TZMCWYRMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) assessed as reduction of EPO-induced STAT5 phosphorylation by cell based assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 338.42, ALogP 2.41, HBA 6, HBD 2, PSA 97.7, QED 0.89
Compound (SMILES): N#C[C@H]1CCC[C@H]1Nc1nc(N2CCOCC2)nc2c(=O)[nH]ccc12
InChIKey: MKNPBUAZNCDUDL-DGCLKSJQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) assessed as reduction of IL6-induced STAT3 phosphorylation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.39, ALogP 1.26, HBA 7, HBD 2, PSA 106.93, QED 0.87
Compound (SMILES): CN(CCO)c1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1
InChIKey: YVNDUIDRVJBLLW-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) assessed as reduction of IL6-induced STAT3 phosphorylation by cell based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.38, ALogP 0.85, HBA 7, HBD 3, PSA 117.93, QED 0.74
Compound (SMILES): N#C[C@H]1CCC[C@H]1Nc1nc(-c2ccccc2)nc2c(=O)[nH]ccc12
InChIKey: KGDNLTPRJGUGQS-UKRRQHHQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) assessed as reduction of EPO-induced STAT5 phosphorylation by cell based assay
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 331.38, ALogP 3.09, HBA 5, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): N#C[C@H]1CCC[C@H]1Nc1nc(-c2cn[nH]c2)nc2c(=O)[nH]ccc12
InChIKey: VQNBXWDMQVKMEV-BXKDBHETSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) assessed as reduction of EPO-induced STAT5 phosphorylation by cell based assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.34, ALogP 1.81, HBA 6, HBD 3, PSA 123.14, QED 0.68
Compound (SMILES): CCc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1
InChIKey: OUAYPLUHINPFJL-MWLCHTKSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) assessed as reduction of EPO-induced STAT5 phosphorylation by cell based assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 283.34, ALogP 1.98, HBA 5, HBD 2, PSA 94.46, QED 0.9
Compound (SMILES): O=c1[nH]ccc2c(NC3CCCCC3)ncnc12
InChIKey: FCTPOQHJQPWBOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 244.3, ALogP 2.06, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): CC(C)(C)Nc1ncnc2c(=O)[nH]ccc12
InChIKey: QONFCENWNQHGBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 218.26, ALogP 1.53, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CC(C)(C)CNc1ncnc2c(=O)[nH]ccc12
InChIKey: XYNMUFIACWVBMZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 232.29, ALogP 1.78, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): O=c1[nH]ccc2c(NC3CCC3)ncnc12
InChIKey: CSPBKPJPMBZXKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 216.24, ALogP 1.28, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): O=c1[nH]ccc2c(NC3CCCC3)ncnc12
InChIKey: HVKBYSFMLDDMKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 230.27, ALogP 1.67, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): O=c1[nH]ccc2c(NC3CCCCCC3)ncnc12
InChIKey: MNEVDPBBWUHFOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 258.32, ALogP 2.45, HBA 4, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): O=c1[nH]ccc2c(N[C@@H]3C[C@H]4CC[C@@H]3C4)ncnc12
InChIKey: MNJLBCWEFFQOSP-IQJOONFLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 256.31, ALogP 1.92, HBA 4, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): O=c1[nH]ccc2c(NCC3CCCC3)ncnc12
InChIKey: UQLWNPSDHWQMOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 244.3, ALogP 1.92, HBA 4, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): O=c1[nH]ccc2c(NCCC3CCCCC3)ncnc12
InChIKey: ZVLZMVFWUJAKFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 272.35, ALogP 2.7, HBA 4, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): O=c1[nH]ccc2c(NC3CCOCC3)ncnc12
InChIKey: VDBUOVXDBCARAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 246.27, ALogP 0.91, HBA 5, HBD 2, PSA 79.9, QED 0.82
Compound (SMILES): O=c1[nH]ccc2c(N[C@@H]3CCCOC3)ncnc12
InChIKey: IEOKLAOBGKUVKG-MRVPVSSYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 246.27, ALogP 0.91, HBA 5, HBD 2, PSA 79.9, QED 0.82
Compound (SMILES): O=c1[nH]ccc2c(NCc3ccccc3)ncnc12
InChIKey: OBEFENCSQOARKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 252.28, ALogP 1.93, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=c1[nH]ccc2c(Nc3ccc(Cl)cc3)ncnc12
InChIKey: UFZCOMBPDHFAQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 272.7, ALogP 2.72, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): CN(c1ncnc2c(=O)[nH]ccc12)C1CCCC1
InChIKey: PULLAMAVGIYLFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 244.3, ALogP 1.7, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): O=c1[nH]ccc2c(N3CCCCC3)ncnc12
InChIKey: JKSNPHPFZXMPDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 230.27, ALogP 1.31, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): O=c1[nH]ccc2c(OC3CCCC3)ncnc12
InChIKey: JLMAFHZOZRSRJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 231.25, ALogP 1.64, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=c1[nH]ccc2c(NC3CCCC3O)ncnc12
InChIKey: SKAIRGYGYSGPOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 246.27, ALogP 0.64, HBA 5, HBD 3, PSA 90.9, QED 0.72
Compound (SMILES): O=c1[nH]ccc2c(NC3CCCC3CO)ncnc12
InChIKey: IRKDTUWFUKMFCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 260.3, ALogP 0.89, HBA 5, HBD 3, PSA 90.9, QED 0.76
Compound (SMILES): O=c1[nH]ccc2c(NC3(CO)CCCC3)ncnc12
InChIKey: BRTKCFSBXZGLGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 260.3, ALogP 1.04, HBA 5, HBD 3, PSA 90.9, QED 0.77
Compound (SMILES): CCOC(=O)[C@H]1CCC[C@H]1Nc1ncnc2c(=O)[nH]ccc12
InChIKey: YAUYCJIGEHJBEL-GXSJLCMTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 302.33, ALogP 1.46, HBA 6, HBD 2, PSA 96.97, QED 0.83
Compound (SMILES): N#C[C@H]1CCC[C@H]1Nc1ncnc2c(=O)[nH]ccc12
InChIKey: RSGDPBGFGVDKNP-PSASIEDQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) assessed as reduction of EPO-induced STAT5 phosphorylation by cell based assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 255.28, ALogP 1.42, HBA 5, HBD 2, PSA 94.46, QED 0.85
Compound (SMILES): N#C[C@@H]1CCC[C@H]1Nc1ncnc2c(=O)[nH]ccc12
InChIKey: RSGDPBGFGVDKNP-WCBMZHEXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 255.28, ALogP 1.42, HBA 5, HBD 2, PSA 94.46, QED 0.85
Compound (SMILES): N#CC1CCCC1Nc1ncnc2c(=O)[nH]ccc12
InChIKey: RSGDPBGFGVDKNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) assessed as reduction of IL6-induced STAT3 phosphorylation by cell based assay
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 255.28, ALogP 1.42, HBA 5, HBD 2, PSA 94.46, QED 0.85
Compound (SMILES): N#C[C@H]1CC[C@@H](Nc2ncnc3c(=O)[nH]ccc23)C1
InChIKey: DFQJASMSYQOPGG-DTWKUNHWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 255.28, ALogP 1.42, HBA 5, HBD 2, PSA 94.46, QED 0.85
Compound (SMILES): N#C[C@@H]1CC[C@@H](Nc2ncnc3c(=O)[nH]ccc23)C1
InChIKey: DFQJASMSYQOPGG-RKDXNWHRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 255.28, ALogP 1.42, HBA 5, HBD 2, PSA 94.46, QED 0.85
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(-c4cnc(N)nc4)c3c2)cc(OC)c1OC
InChIKey: GNZKXRXWADXJOQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of dextromethorphan metabolism by HPLC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.4, ALogP 3.29, HBA 7, HBD 2, PSA 108.17, QED 0.55
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cnc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: GOTKZROZHBWZJH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-L-stimulated wild type full length human FLT3 autophosphorylation expressed in MEF preincubated for 90 mins followed by FLT3-L stimulation measured after 5 mins by ELISA
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 422.54, ALogP 4.52, HBA 4, HBD 2, PSA 63.84, QED 0.45
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as inhibition of diclofenac metabolism by HPLC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc(-c2cnc3[nH]c(=O)n(-c4ccc5[nH]ccc5c4)c3n2)cc(OC)c1OC
InChIKey: NMMATNQHSAAIGY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human wild type LRRK2 by qPCR analysis
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 417.43, ALogP 3.28, HBA 7, HBD 2, PSA 107.05, QED 0.45
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cc(OC)c1OC
InChIKey: UQHKXSZPEUNUDH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of dextromethorphan metabolism by HPLC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.45, ALogP 5.4, HBA 4, HBD 2, PSA 72.16, QED 0.41
Compound (SMILES): Nc1ccc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cn1
InChIKey: YVKIJUOXNIWLHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 325.38, ALogP 4.36, HBA 3, HBD 3, PSA 83.38, QED 0.45
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(-c4ccc(N)nc4)c3c2)cc(OC)c1OC
InChIKey: DFBYFJSXUCUKLA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of dextromethorphan metabolism by HPLC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.42, ALogP 3.9, HBA 6, HBD 2, PSA 95.28, QED 0.55
Compound (SMILES): Nc1ncc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cn1
InChIKey: MPTRQLXNBJOFSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 326.36, ALogP 3.75, HBA 4, HBD 3, PSA 96.27, QED 0.46
Compound (SMILES): CCOC(=O)N1N=C(c2ccccc2O)CC1c1ccc(OC)cc1
InChIKey: YPWLBDNLFMHNDQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive reversible inhibition of human recombinant MAO-A expressed in baculovirus infected BT1 insect cells using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorimetric analysis
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.38, ALogP 3.71, HBA 5, HBD 1, PSA 71.36, QED 0.92
Compound (SMILES): CCOC(=O)N1N=C(c2ccccc2O)CC1c1ccc(C)cc1
InChIKey: NVVVWCDDUIMDQC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive reversible inhibition of human recombinant MAO-A expressed in baculovirus infected BT1 insect cells using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorimetric analysis
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 324.38, ALogP 4.01, HBA 4, HBD 1, PSA 62.13, QED 0.93
Compound (SMILES): CCOC(=O)N1N=C(c2ccccc2O)CC1c1ccc(Cl)cc1
InChIKey: ATBZGBKKYVKDCY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive reversible inhibition of human recombinant MAO-A expressed in baculovirus infected BT1 insect cells using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorimetric analysis
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 344.8, ALogP 4.35, HBA 4, HBD 1, PSA 62.13, QED 0.9
Compound (SMILES): CCOC(=O)N1N=C(c2ccccc2O)CC1c1ccccc1
InChIKey: HHYQMNSRTBZUSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive reversible inhibition of human recombinant MAO-A expressed in baculovirus infected BT1 insect cells using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorimetric analysis
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 310.35, ALogP 3.7, HBA 4, HBD 1, PSA 62.13, QED 0.94
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3O)=NN2C(=O)Oc2ccccc2)cc1
InChIKey: FCXZXEWDBADHAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive reversible inhibition of human recombinant MAO-B expressed in baculovirus infected BT1 insect cells using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorimetric analysis
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 372.42, ALogP 5.05, HBA 4, HBD 1, PSA 62.13, QED 0.7
Compound (SMILES): O=C(Oc1ccccc1)N1N=C(c2ccccc2O)CC1c1ccc(Cl)cc1
InChIKey: NUBQPTFUJLQVEB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive reversible inhibition of human recombinant MAO-A expressed in baculovirus infected BT1 insect cells using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorimetric analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 392.84, ALogP 5.4, HBA 4, HBD 1, PSA 62.13, QED 0.65
Compound (SMILES): CCn1c(C(=O)N[C@@H](C)CO)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: SLBBZSWGKDNDJZ-JINQPTGOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 472.67, ALogP 4.82, HBA 5, HBD 3, PSA 83.72, QED 0.44
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccc(C(F)(F)F)cc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: IXJVEHYKTSIFNX-FIHBIKDHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned kappa opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 496.53, ALogP 4.36, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@H]2O6)cc1
InChIKey: JMZGAHIKVXMRSE-QXTCFCJWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned kappa opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 458.56, ALogP 3.35, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: BDSJWYGNIYCHQA-PWGNIBDOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned kappa opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 473.53, ALogP 3.25, HBA 6, HBD 1, PSA 93.94, QED 0.31
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2ccccc2)C=C[C@H]3[C@H]1C5
InChIKey: HBGUKHSNIWDVFP-XUZRCCIISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse cloned kappa opioid receptor expressed in CHO cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 414.51, ALogP 3.04, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2ccc(Cl)cc2)C=C[C@H]3[C@H]1C5
InChIKey: YZMTWFVBOAETSA-YCGWHSRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned kappa opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 448.95, ALogP 3.69, HBA 4, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C=C[C@H]3[C@H]1C5
InChIKey: JYYKOIOZVZRBIF-YCGWHSRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned kappa opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 10.52 nM (pChEMBL 7.980000019073486)
Descriptors: MW 482.5, ALogP 4.05, HBA 4, HBD 2, PSA 61.8, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)cc1
InChIKey: STRYOGIFBUYJDA-FIHBIKDHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned kappa opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 444.53, ALogP 3.04, HBA 5, HBD 2, PSA 71.03, QED 0.56
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)C=C[C@H]3[C@H]1C5
InChIKey: CTGAOJLPCFKBDX-WBBZJJEJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned kappa opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 459.5, ALogP 2.94, HBA 6, HBD 2, PSA 104.94, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccccc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: IVPOHUDCDNUQNG-VXOIOZJFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned kappa opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 428.53, ALogP 3.34, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccc(Cl)cc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: NPGTVLMLLXCWIF-FIHBIKDHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-BNtxA from mouse cloned kappa opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 462.98, ALogP 3.99, HBA 4, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): CN(CCCCc1ccccc1)C(=S)NNC(=O)COc1ccc(Cl)cc1
InChIKey: NBPXKPSIJKWWDZ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.95, ALogP 3.58, HBA 3, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): O=C(NNC(=S)NCCCCC1CCCCC1)c1ccc(Cl)cc1
InChIKey: QISOBBHFYDPGMO-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 367.95, ALogP 4.2, HBA 2, HBD 3, PSA 53.16, QED 0.4
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NNC(=S)NCCCCC1CCCCC1
InChIKey: ASVLCJFACSELPH-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.63, ALogP 5.14, HBA 2, HBD 3, PSA 53.16, QED 0.31
Compound (SMILES): O=C(COc1cccc2ccccc12)NNC(=S)NCCCCC1CCCCC1
InChIKey: IOBCRLWDQPOVFD-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 413.59, ALogP 4.46, HBA 3, HBD 3, PSA 62.39, QED 0.34
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NCCCCC1CCCCC1
InChIKey: YDMFQFGWICWKSM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 408.52, ALogP 3.22, HBA 5, HBD 3, PSA 105.53, QED 0.25
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCCCCC1CCCCC1
InChIKey: JRAYHZWPXHIVJI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3 using NFF-2 as substrate after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.97, ALogP 3.96, HBA 3, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)cc1)NNC(=S)NCCCCC1CCCCC1
InChIKey: VFHNZPCBNRDGLE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 431.52, ALogP 4.33, HBA 3, HBD 3, PSA 62.39, QED 0.32
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCCCc1ccccc1
InChIKey: VHTYTQBZRUPCTE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.9, ALogP 2.85, HBA 3, HBD 3, PSA 62.39, QED 0.39
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCc1ccccc1-c1ccccc1
InChIKey: FCDMQPRDNBHPGY-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 425.94, ALogP 4.08, HBA 3, HBD 3, PSA 62.39, QED 0.41
Compound (SMILES): O=C(NNC(=S)NCc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: AFVPDILULRQOIN-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.92, ALogP 4.32, HBA 2, HBD 3, PSA 53.16, QED 0.45
Compound (SMILES): CNC(=O)N1CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1
InChIKey: FMXIIIZGXBOJGX-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylation after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.5, ALogP 0.64, HBA 7, HBD 3, PSA 98.41, QED 0.59
Compound (SMILES): CSCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: MVNFPFPRDFWBFM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 549.07, ALogP 7.46, HBA 7, HBD 2, PSA 72.21, QED 0.17
Compound (SMILES): C[S+]([O-])CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: FPCLOYOGYNGFSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 565.07, ALogP 6.47, HBA 7, HBD 2, PSA 95.27, QED 0.14
Compound (SMILES): CS(=O)(=O)NCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: OXIOISVYYZEXKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 596.08, ALogP 5.64, HBA 8, HBD 3, PSA 118.38, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.NS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: KUTYDKHFBHLRDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 582.06, ALogP 5.38, HBA 8, HBD 3, PSA 132.37, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)CC(F)(F)F
InChIKey: FQPKSGAZXOUBHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 649.07, ALogP 7.07, HBA 8, HBD 2, PSA 106.35, QED 0.11
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)OC2
InChIKey: SPTFSNWAKOEDBG-ULXKQSRTSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of IMPDH1 (unknown origin)
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 467.52, ALogP 3.46, HBA 6, HBD 3, PSA 122.16, QED 0.36
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](Cc1ccccc1)C(=O)O)C(=O)OC2
InChIKey: SPTFSNWAKOEDBG-YWMGUWEJSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of IMPDH1 (unknown origin)
Measurement: Ki = 4308 nM (pChEMBL 5.369999885559082)
Descriptors: MW 467.52, ALogP 3.46, HBA 6, HBD 3, PSA 122.16, QED 0.36
Compound (SMILES): COC(=O)CNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIKey: KQRHXJLBAGJUFU-VZUCSPMQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of IMPDH1 (unknown origin)
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 391.42, ALogP 1.94, HBA 7, HBD 2, PSA 111.16, QED 0.51
Compound (SMILES): COC(=O)[C@@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(C)C
InChIKey: OYQABFQINYYQSH-KRSRXSRCSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of IMPDH1 (unknown origin)
Measurement: Ki = 3771 nM (pChEMBL 5.420000076293945)
Descriptors: MW 433.5, ALogP 2.96, HBA 7, HBD 2, PSA 111.16, QED 0.45
Compound (SMILES): COC(=O)[C@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(C)C
InChIKey: OYQABFQINYYQSH-HBAHQKBISA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of IMPDH1 (unknown origin)
Measurement: Ki = 7723 nM (pChEMBL 5.110000133514404)
Descriptors: MW 433.5, ALogP 2.96, HBA 7, HBD 2, PSA 111.16, QED 0.45
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIKey: XOGCDZNQHQHLMG-DCINASHKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of IMPDH1 (unknown origin)
Measurement: Ki = 4362 nM (pChEMBL 5.360000133514404)
Descriptors: MW 481.55, ALogP 3.55, HBA 7, HBD 2, PSA 111.16, QED 0.39
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIKey: XOGCDZNQHQHLMG-IGEMGIOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of IMPDH1 (unknown origin)
Measurement: Ki = 5556 nM (pChEMBL 5.25)
Descriptors: MW 481.55, ALogP 3.55, HBA 7, HBD 2, PSA 111.16, QED 0.39
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCC(=O)O)C(=O)OC2
InChIKey: NKNUHEPVDKLHDF-ONNFQVAWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of IMPDH1 (unknown origin)
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.39, ALogP 1.85, HBA 6, HBD 3, PSA 122.16, QED 0.47
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)OC2
InChIKey: KGOFUHNHMOROMR-VQANOXKBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of IMPDH1 (unknown origin)
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 419.47, ALogP 2.87, HBA 6, HBD 3, PSA 122.16, QED 0.42
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](C(=O)O)C(C)C)C(=O)OC2
InChIKey: KGOFUHNHMOROMR-NORHQAJESA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of IMPDH1 (unknown origin)
Measurement: Ki = 2035 nM (pChEMBL 5.690000057220459)
Descriptors: MW 419.47, ALogP 2.87, HBA 6, HBD 3, PSA 122.16, QED 0.42
Compound (SMILES): Cc1ccc(-c2csc(=N)n2CC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: QPNYSIWOKUFJDJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 392.53, ALogP 3.35, HBA 5, HBD 1, PSA 52.33, QED 0.74
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: ISGVIWPJZIQAJO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: Ki = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 412.95, ALogP 3.7, HBA 5, HBD 1, PSA 52.33, QED 0.71
Compound (SMILES): N=c1scc(-c2ccccc2)n1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: FFEHZWWAKZFKGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: Ki = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 378.5, ALogP 3.04, HBA 5, HBD 1, PSA 52.33, QED 0.76
Compound (SMILES): CC(=O)N1CCN(C(=O)Cn2c(-c3ccc(C)cc3)csc2=N)CC1
InChIKey: ZIFWCHUSQIPOCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: Ki = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 358.47, ALogP 1.7, HBA 5, HBD 1, PSA 69.4, QED 0.91
Compound (SMILES): CC(=O)N1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)csc2=N)CC1
InChIKey: PIDHTUREIXPEFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: Ki = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 378.89, ALogP 2.04, HBA 5, HBD 1, PSA 69.4, QED 0.89
Compound (SMILES): Cc1ccc(-c2csc(=N)n2CC(=O)N2CCN(C)CC2)cc1
InChIKey: RVXLBYMWQICVBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: Ki = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 330.46, ALogP 1.78, HBA 5, HBD 1, PSA 52.33, QED 0.93
Compound (SMILES): CC(=O)N1CCN(C(=O)Cn2c(-c3ccccc3)csc2=N)CC1
InChIKey: UJTCLCSSFRMSEH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: Ki = 16770 nM (pChEMBL 4.78000020980835)
Descriptors: MW 344.44, ALogP 1.39, HBA 5, HBD 1, PSA 69.4, QED 0.91
Compound (SMILES): CN1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)csc2=N)CC1
InChIKey: AXKCLMARXPEYOI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: Ki = 15650 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.88, ALogP 2.12, HBA 5, HBD 1, PSA 52.33, QED 0.92
Compound (SMILES): Cc1ccc(-c2csc(=N)n2CC(=O)N2CCOCC2)cc1
InChIKey: MXCHJXBXBFDTNS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: Ki = 22940 nM (pChEMBL 4.639999866485596)
Descriptors: MW 317.41, ALogP 1.86, HBA 5, HBD 1, PSA 58.32, QED 0.94
Compound (SMILES): CN1CCN(C(=O)Cn2c(-c3ccccc3)csc2=N)CC1
InChIKey: XYYGTTPKVXBPPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: Ki = 41580 nM (pChEMBL 4.380000114440918)
Descriptors: MW 316.43, ALogP 1.47, HBA 5, HBD 1, PSA 52.33, QED 0.93
Compound (SMILES): N=c1scc(-c2ccccc2)n1CC(=O)N1CCOCC1
InChIKey: BPAPVVZKFSFVIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: Ki = 55290 nM (pChEMBL 4.260000228881836)
Descriptors: MW 303.39, ALogP 1.55, HBA 5, HBD 1, PSA 58.32, QED 0.94
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1CC(=O)N1CCOCC1
InChIKey: IHOGKRIRHORAHV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: Ki = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 337.83, ALogP 2.21, HBA 5, HBD 1, PSA 58.32, QED 0.93