lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3ccccc3)CCN(C)C2)cc1OC
InChIKey: GYBGSRCFWGEOKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 381.47, ALogP 3.58, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CN1CCC(c2ccccc2)=C(C(=O)OCCc2cccc3ccccc23)C1
InChIKey: KPAAMRKQCRIZJP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 371.48, ALogP 4.71, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CN1CCC(c2ccccc2F)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: MWFQIDNMZVEVKH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.45, ALogP 3.64, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3cccc(F)c3)CCN(C)C2)cc1OC
InChIKey: FWYPQEHHZLGOPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 399.46, ALogP 3.72, HBA 5, HBD 0, PSA 48, QED 0.66
Compound (SMILES): CN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: WEVVZJGQIWKFOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 363.46, ALogP 3.5, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: NVTIISFGYLGRFE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 377.48, ALogP 3.89, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCc2ccc(OC)cc2)C1
InChIKey: ZQHWFHCBXAHFCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 379.5, ALogP 4.35, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): CN(O)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: YWTXUGAXXGHUOR-RITPCOANSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from full length recombinant rat GluKA2(R) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 248.24, ALogP -0.88, HBA 5, HBD 4, PSA 141.16, QED 0.34
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: CYNWXFDDCZREMK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.57, ALogP 5.8, HBA 4, HBD 2, PSA 67.48, QED 0.35
Compound (SMILES): Nc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1
InChIKey: ZGHTVVBYVVYAHB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.59, ALogP 5.85, HBA 4, HBD 2, PSA 67.48, QED 0.27
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(OC)cc4)ccc2c13
InChIKey: BNTOBHKNATVJRV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.53, ALogP 5.44, HBA 4, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(OC)cc4)ccc2c13
InChIKey: KAVJRUFVDNKWQL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 442.58, ALogP 6.22, HBA 4, HBD 1, PSA 50.69, QED 0.4
Compound (SMILES): O=C1N=C2C(=C1NCCCc1ccccc1)c1ccc(Sc3ccc(OO)cc3)c3cccc2c13
InChIKey: OHUMWVDIZFUPRC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 478.57, ALogP 6.12, HBA 5, HBD 2, PSA 70.92, QED 0.18
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Oc4ccc(C(C)C)cc4)ccc2c13
InChIKey: RRAOKGXYLVNIAW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.52, ALogP 6.2, HBA 3, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Oc4ccc(C(C)C)cc4)ccc2c13
InChIKey: XWZAPHLZFDMUHL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 50.69, QED 0.37
Compound (SMILES): CC(C)c1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1
InChIKey: UQGNXYDWNJQPQF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 472.59, ALogP 7.03, HBA 3, HBD 1, PSA 50.69, QED 0.28
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: VWXKRYCZXIHSPX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.51, ALogP 3.84, HBA 4, HBD 1, PSA 44.7, QED 0.8
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: WIAHPNNINQUXBH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 405.57, ALogP 4.62, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): O=C1N=C2C(=C1NCCCc1ccccc1)c1ccc(N3CCSCC3)c3cccc2c13
InChIKey: UIMDYSCARYVYQT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.58, ALogP 4.67, HBA 4, HBD 1, PSA 44.7, QED 0.57
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: SGWMAESMAPTEEP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 399.52, ALogP 5.02, HBA 4, HBD 2, PSA 67.48, QED 0.45
Compound (SMILES): C[C@H](CCOc1cccnc1)N(C)C
InChIKey: CJOVRHGBQYDTNU-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 194.28, ALogP 1.8, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): C[C@H](CCOn1cccn1)N(C)C
InChIKey: GBAFYHSHUNTLNB-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 183.25, ALogP 0.65, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1
InChIKey: CTHZDJIEURVZQA-SNVBAGLBSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis AChBP linked to ion channel portion of 5-HT3A receptor expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 211.31, ALogP 1.45, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human 3:2 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOc1nccs1)N(C)C
InChIKey: YQLLVKHAIUKIIW-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 200.31, ALogP 1.86, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): C[C@H](CCOc1cnccn1)N(C)C
InChIKey: RQNVFRQAQKESBK-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 195.27, ALogP 1.2, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at human 2:3 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cccnc2c1
InChIKey: PYWVMKQJDLHKMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1
InChIKey: AROYESYOAIFFDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cncc2ccccc12
InChIKey: HNYKNGYYMXLUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin) in presence of ATP
Measurement: IC50 = 18620 nM (pChEMBL 4.730000019073486)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MASK (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MASK (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MASK (unknown origin) in presence of ATP
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): N[C@@H](C[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O
InChIKey: FOWLPLJQDVNWOP-NEPJUHHUSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 324.33, ALogP 0.81, HBA 5, HBD 4, PSA 138.95, QED 0.53
Compound (SMILES): NCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: APZMCUMLPRUVCO-RITPCOANSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGlu2 receptor expressed in HEK293 cells by [35S]GTP-gamma binding assay
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 204.23, ALogP -0.77, HBA 4, HBD 4, PSA 126.64, QED 0.43
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cccnc2c1
InChIKey: QLYYCUQQWPWCAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.43, ALogP 4.03, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1
InChIKey: UZRQUYOHSFAJFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): COc1ccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIKey: HBGOJLPUGWUXFV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: LZRGPVBUCASWQB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.88, ALogP 3.74, HBA 6, HBD 0, PSA 55.55, QED 0.53
Compound (SMILES): CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1
InChIKey: JHNQIJOFPJQWJX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Proximity Ligation Assay: Isolated cardiomyocytes were washed twice in PBS at room temperature, transferred to 4% paraformaldehyde (PFA) and gently shaken for 30 min, then washed twice again in PBS. The cardiomyocyte suspension was next transferred to 0.8 cm2 wells, each coated with 8 μg laminin (Invitrogen), and incubated at 37° C. for 2 h. PBS was replaced by 0.1% Triton X100 in PBS, and incubated for 10 min at 37° C. Proximity ligation assay was then performed with the Duolink II proprietary system (Olink Bioscience, Uppsala, Sweden), according to the manufacturer's protocol (Soderberg, O., et al., Direct observation of individual endogenous protein complexes in situ by proximity ligation. Nat Methods, 2006. 3(12): 995-1000).Cardiomyocytes were scanned on a Zeiss LSM 710 confocal microscope (excitation 543 nm HeNe laser, through a MBS 488/543 dichroic mirror, emission collected at 565-589 nm). ImageJ 1.44p software (http://imagej.nih.gov/ij) was used for analysis of single-cell intracellular fluorescence intensity by measuring whole cell mean gray value. Results were corrected for background fluorescence signal.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.82, ALogP 3.66, HBA 5, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): Cc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: VIZLOCIWSKXQJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Positive allosteric modulation of rat muscarinic M2 receptor assessed as acetylcholine response
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 295.8, ALogP 3.04, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: JXGIYKRRPGCLFV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 433.55, ALogP 5.27, HBA 4, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding affinity to human PDGFRbeata
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.56, ALogP 5.65, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: SDYGMEWQBSWSIW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding affinity to human PDGFRbeata
Measurement: Kd = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 479.52, ALogP 5.48, HBA 7, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1
InChIKey: DIMLYBUSJYNUFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding affinity to human PDGFRbeata
Measurement: Kd = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 461.53, ALogP 5.34, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: LEVUGJCIFKFWLI-ZMOGYAJESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 536.16, ALogP 4.38, HBA 4, HBD 2, PSA 78.76, QED 0.28
Compound (SMILES): C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: GKDCYDHTHCBRLI-RCCKNPSSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.86, ALogP 3.79, HBA 5, HBD 0, PSA 61.98, QED 0.45
Compound (SMILES): Cn1cccc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: VVDWLSQEGZBOBU-NBVRZTHBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.39, ALogP 2.18, HBA 4, HBD 0, PSA 23.77, QED 0.8
Compound (SMILES): O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Selectivity interaction (TOPFLASH reporter assay) EUB0000116c JUN
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.64, ALogP 4.27, HBA 4, HBD 2, PSA 93.19, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: BAKKPDUWEXRTIN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorescence assay
Measurement: IC50 = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 280.32, ALogP 1.72, HBA 4, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)NOCCCCCC(=O)NO)cc1C
InChIKey: XBQPEXDCROFSOE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorescence assay
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: VRYZCEONIWEUAV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorescence assay
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): COc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: HIASEHRDTBGCHW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of TAOK3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of TAOK3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3ccccc3)CCN(C)C2)cc1OC
InChIKey: GYBGSRCFWGEOKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.47, ALogP 3.58, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): Nc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1
InChIKey: ZGHTVVBYVVYAHB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 461.59, ALogP 5.85, HBA 4, HBD 2, PSA 67.48, QED 0.27
Compound (SMILES): CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Oc4ccc(C(C)C)cc4)ccc2c13
InChIKey: XWZAPHLZFDMUHL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 50.69, QED 0.37
Compound (SMILES): CCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: SGWMAESMAPTEEP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.52, ALogP 5.02, HBA 4, HBD 2, PSA 67.48, QED 0.45
Compound (SMILES): C[C@H](CCOc1cccnc1)N(C)C
InChIKey: CJOVRHGBQYDTNU-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 194.28, ALogP 1.8, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): C[C@H](CCOn1cccn1)N(C)C
InChIKey: GBAFYHSHUNTLNB-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 183.25, ALogP 0.65, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): Cc1cn(C)c(OCC[C@@H](C)N(C)C)n1
InChIKey: CTHZDJIEURVZQA-SNVBAGLBSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis AChBP linked to ion channel portion of 5-HT3A receptor expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 211.31, ALogP 1.45, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C[C@H](CCOc1nccn1C)N(C)C
InChIKey: VPQCJEWNIYWNLE-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at human 2:3 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 197.28, ALogP 1.14, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): C[C@H](CCOc1nccs1)N(C)C
InChIKey: YQLLVKHAIUKIIW-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 200.31, ALogP 1.86, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): C[C@H](CCOc1cnccn1)N(C)C
InChIKey: RQNVFRQAQKESBK-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 195.27, ALogP 1.2, HBA 4, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): C[C@H](CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-MRVPVSSYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis AChBP linked to ion channel portion of 5-HT3A receptor expressed in HEK293 cells after 4 hrs by scintillation counting analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cccnc2c1
InChIKey: PYWVMKQJDLHKMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1
InChIKey: AROYESYOAIFFDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cncc2ccccc12
InChIKey: HNYKNGYYMXLUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1
InChIKey: IHJZXCJKSRQJCM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKi (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.58, ALogP 3.28, HBA 7, HBD 3, PSA 91.41, QED 0.58
Compound (SMILES): CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIKey: PRAFFLMXUBGHGX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKi (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 477.44, ALogP 4.57, HBA 6, HBD 3, PSA 82.18, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIKey: SQKBBDOFPPNVCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Inhibition of MARK1 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.51, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2COC[C@H]2O)CC1
InChIKey: PIKLKDCPFVVYDK-QZTJIDSGSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Inhibition of MARK1 (unknown origin) in presence of ATP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.38, ALogP 2.52, HBA 8, HBD 4, PSA 111.64, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1
InChIKey: ZTSOUDMNSOYCTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Inhibition of MARK1 (unknown origin) in presence of ATP
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 461.4, ALogP 5.78, HBA 7, HBD 2, PSA 79.11, QED 0.48
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2cccnc2c1
InChIKey: QLYYCUQQWPWCAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 479.43, ALogP 4.03, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1
InChIKey: UZRQUYOHSFAJFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 after 1 hr
Measurement: Ki = 1331 nM (pChEMBL 5.880000114440918)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): COc1ccc(C(c2ccncc2)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIKey: HBGOJLPUGWUXFV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxy-corticosterone as substrate
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 370.45, ALogP 4.11, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: LZRGPVBUCASWQB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.88, ALogP 3.74, HBA 6, HBD 0, PSA 55.55, QED 0.53
Compound (SMILES): Cc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl
InChIKey: VIZLOCIWSKXQJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 295.8, ALogP 3.04, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: QJFSABGVXDWMIW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of Angiotensin-2 receptor (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 568.54, ALogP 4.71, HBA 11, HBD 1, PSA 155.59, QED 0.24
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human HepG2 cells assessed as decrease in ERK phosphorylation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.57, ALogP 5.36, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UAOCLDQAQNNEAX-ABMICEGHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 522.6, ALogP 2.51, HBA 11, HBD 3, PSA 141.73, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: VOQRPADEWLBEBT-GUBPWTFESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1306.54
Compound (SMILES): NCCCC[C@@H]1N[C@@H](Cc2cccs2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2C3CCCCC3C[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=O
InChIKey: MBPVODNFTHTIGK-KYLHHWQISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 747.97, ALogP 1.05, HBA 9, HBD 6, PSA 218.34, QED 0.09
Compound (SMILES): CN1CC(=O)N[C@@H](Cc2cccs2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2C3CCCCC3C[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C1=O
InChIKey: WSZUTSURXSTKCG-LNLYFYMVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 690.87, ALogP 0.9, HBA 7, HBD 4, PSA 183.53, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](Cc2cccs2)NC1=O
InChIKey: PBHZMYCALDXPJH-XRZLVPQGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 775.98, ALogP 0.4, HBA 8, HBD 9, PSA 251.72, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](Cc2cccs2)NC(=O)CNC1=O
InChIKey: WTVAGRLSKNGDBG-VCDHWJRKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 676.84, ALogP 0.77, HBA 7, HBD 6, PSA 189.82, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](Cc2cccs2)NC(=O)CCCNC1=O
InChIKey: CGDIWMYCJFDISA-AVRSUQBISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 704.9, ALogP 1.55, HBA 7, HBD 6, PSA 189.82, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: IDSBGVBZEIRGPI-BDXJZSPXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 670.82, ALogP 0.7, HBA 6, HBD 6, PSA 189.82, QED 0.15
Compound (SMILES): C[C@@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C1=O
InChIKey: UVXIBPIDZMHKGA-PCYKSRCGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 594.72, ALogP -0.73, HBA 6, HBD 5, PSA 192.32, QED 0.17
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C1=O
InChIKey: NQUPLELIUICDKF-VRSQJKFFSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 808.98, ALogP 1.26, HBA 7, HBD 7, PSA 237.21, QED 0.11
Compound (SMILES): C[C@@H]1NC(=O)CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](CO)NC1=O
InChIKey: SYAGZQGLKGUODK-KCFAWSOHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 709.85, ALogP -1.47, HBA 8, HBD 7, PSA 241.65, QED 0.11
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C1=O
InChIKey: IHAQOMVNCFIJEK-PTCQOWCPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 775.98, ALogP 0.84, HBA 8, HBD 6, PSA 221.42, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](CO)NC(=O)[C@H](c2ccccc2)NC(=O)CCCNC1=O
InChIKey: JGTMGDJDZINSCB-WHIHYVNVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 771.92, ALogP 0.09, HBA 8, HBD 8, PSA 239.15, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](CO)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCCNC1=O
InChIKey: JXXBOIMAFMXMBZ-ADBBAJODSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 797.96, ALogP 0.19, HBA 8, HBD 7, PSA 230.36, QED 0.12
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2cccs2)NC1=O
InChIKey: IBICZXAWQIYOEV-SDWZWAOTSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 777.95, ALogP -0.58, HBA 9, HBD 7, PSA 241.65, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2cccs2)NC(=O)CCCNC1=O
InChIKey: BSXXRIAENCZQGA-KYLHHWQISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 791.98, ALogP 0.02, HBA 9, HBD 8, PSA 239.15, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: QURWXBZNHXJZBE-SKXRKSCCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1304.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)C(C)C
InChIKey: LIQDTPYQUQZTGR-GCFINZEGSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 991.2, ALogP 2.27, HBA 11, HBD 11, PSA 331.45, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: ZLXFGUGFOLETFJ-POPCVQDUSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 804.99, ALogP 1.07, HBA 10, HBD 9, PSA 286.56, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@@H](C)C(=O)NCC(N)=O)C(C)C
InChIKey: QPGAIIGEIAEEEV-CHLMOITFSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 705.82, ALogP -1.67, HBA 9, HBD 10, PSA 303.35, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: OILQRSUIXCAKPE-GKKOWRRISA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 747.9, ALogP -0.65, HBA 9, HBD 10, PSA 303.35, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: ONHOINLCWRTXCR-DUNHVNQZSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 767.93, ALogP 2.62, HBA 9, HBD 7, PSA 222.16, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: HGMOIJOFHZHWKH-ZQGXUALKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 733.91, ALogP 2.42, HBA 9, HBD 7, PSA 222.16, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: QZSSZOWDSLCTPA-MAXJAHQXSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 797.95, ALogP 2.63, HBA 10, HBD 7, PSA 231.39, QED 0.08