lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C1CC1
InChIKey: ACXWUSNNWQQMLC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 366.48, ALogP 5.06, HBA 2, HBD 2, PSA 48.91, QED 0.64
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: CFDUSNZVLMAHPE-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 382.52, ALogP 5.7, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21
InChIKey: DGTKIMFDUXFOIV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.15, QED 0.58
Compound (SMILES): O=C1NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: HZZFBUZSKAVIOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 228.19, ALogP 0.03, HBA 5, HBD 1, PSA 106.38, QED 0.54
Compound (SMILES): [N-]=[N+]=Nc1ccc2c(c1)S(=O)(=O)NC2=O
InChIKey: XYCJRSXRKVUMQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 224.2, ALogP 1.06, HBA 4, HBD 1, PSA 112, QED 0.44
Compound (SMILES): O=C1NS(=O)(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc21
InChIKey: SQDYNGFEUZMJJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 326.34, ALogP 1.37, HBA 6, HBD 1, PSA 93.95, QED 0.77
Compound (SMILES): Cc1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1
InChIKey: ARHKFMAWHLNWAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 340.36, ALogP 1.67, HBA 6, HBD 1, PSA 93.95, QED 0.77
Compound (SMILES): O=C1NS(=O)(=O)c2cc(-n3cc(-c4ccccc4C(F)(F)F)nn3)ccc21
InChIKey: AXALTRSZNOOXDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 394.33, ALogP 2.39, HBA 6, HBD 1, PSA 93.95, QED 0.72
Compound (SMILES): COc1ccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)cc1
InChIKey: YCRQMZCTGOAPJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 356.36, ALogP 1.37, HBA 7, HBD 1, PSA 103.18, QED 0.76
Compound (SMILES): Cc1cc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)ccc1F
InChIKey: NXCMIBNKQSKHPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 358.35, ALogP 1.81, HBA 6, HBD 1, PSA 93.95, QED 0.75
Compound (SMILES): COc1ccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c(C)c1
InChIKey: KBKJPIPYSGMYRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.39, ALogP 1.68, HBA 7, HBD 1, PSA 103.18, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1
InChIKey: GLACIENDIGECHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 405.42, ALogP 0.01, HBA 8, HBD 2, PSA 154.11, QED 0.62
Compound (SMILES): O=C1NS(=O)(=O)c2cc(-n3cc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc21
InChIKey: CUFOYUJLNJPOJR-RSQMQNDGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 442.41, ALogP -2.98, HBA 12, HBD 5, PSA 193.33, QED 0.32
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccncc3)CC[C@@H]12
InChIKey: GCOQAARUFVDXHC-PMACEKPBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-N-methyl-citalopram from SERT in human platelets after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 376.5, ALogP 3.17, HBA 5, HBD 0, PSA 39.68, QED 0.75
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCOc3ccc(F)cc3)CC[C@@H]12
InChIKey: HQQJXCPFCHRCKP-SFTDATJTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-N-methyl-citalopram from SERT in human platelets after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 381.5, ALogP 3.72, HBA 4, HBD 0, PSA 18.95, QED 0.73
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCNC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: LYOXRYZFGVMNBM-PMACEKPBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-N-methyl-citalopram from SERT in human platelets after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 394.49, ALogP 2.68, HBA 4, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3noc4ccccc34)CC[C@@H]12
InChIKey: FINYFOYZAZLCFE-FPOVZHCZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 388.51, ALogP 3.89, HBA 5, HBD 0, PSA 35.75, QED 0.68
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3noc4cc(F)ccc34)CC[C@@H]12
InChIKey: ZJYUQATUAGWNGI-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.51, ALogP 4.03, HBA 5, HBD 0, PSA 35.75, QED 0.65
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCc3cc4c(cc3Cl)NC(=O)C4)CC[C@@H]12
InChIKey: OTDPJMWYRGSJQU-RXVVDRJESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-N-methyl-citalopram from SERT in human platelets after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 422.96, ALogP 3.51, HBA 4, HBD 1, PSA 38.82, QED 0.82
Compound (SMILES): CN1CCN2c3c(cccc31)[C@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: HOIIHACBCFLJET-RTWAWAEBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-N-methyl-citalopram from SERT in human platelets after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3)c1ccc(F)cc1
InChIKey: CSRUCKYTDYTZMI-VXKWHMMOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-N-methyl-citalopram from SERT in human platelets after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 378.49, ALogP 4.41, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3)c1ccc(F)cc1
InChIKey: DLXKEWOEEPMPHX-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 380.46, ALogP 3.86, HBA 4, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](CO)NC(=O)c1ccnc2ccccc12
InChIKey: PSQZNYNIMSKARP-BLLLJJGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 0.84, HBA 5, HBD 2, PSA 106.32, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C#N
InChIKey: CJZDFIOVUXAMNO-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.87, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): C[C@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C#N
InChIKey: CJZDFIOVUXAMNO-STQMWFEESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.87, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)C1(NC(=O)c2ccnc3ccccc23)CC1
InChIKey: QMSPXZINNSNSNF-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 2.01, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIKey: NLIXCGBSWRSMCZ-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.82, HBA 4, HBD 0, PSA 77.3, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN(C(=O)c1ccnc2ccccc12)C1CC1
InChIKey: SZHQMQDOBHYIJA-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 2.35, HBA 4, HBD 0, PSA 77.3, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccnc2ccccc12
InChIKey: ZVTXKOFGZCKPFO-IBGZPJMESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.91, ALogP 4.05, HBA 4, HBD 0, PSA 77.3, QED 0.61
Compound (SMILES): COCCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIKey: QIQBJVQENOLCBL-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 1.84, HBA 5, HBD 0, PSA 86.53, QED 0.78
Compound (SMILES): CC(C)CCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIKey: WLKJRDDXFQEKNZ-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 3.24, HBA 4, HBD 0, PSA 77.3, QED 0.77
Compound (SMILES): COCCN(CC(=O)N1CCC[C@H]1C#N)Cc1ccnc2ccccc12
InChIKey: KPKFBZFHTVBXOB-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.44, ALogP 2.2, HBA 5, HBD 0, PSA 69.46, QED 0.76
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1C#N)Cc1ccnc2ccccc12
InChIKey: HORGXJBYAFYHNY-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.39, ALogP 2.18, HBA 4, HBD 0, PSA 60.23, QED 0.87
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1C#N)CC(=O)N1CCC[C@H]1C#N
InChIKey: VHQNGIYGVDQVQD-STQMWFEESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.37, ALogP -0.05, HBA 5, HBD 0, PSA 91.44, QED 0.73
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2ccccc2)nn1
InChIKey: CXRDIYCIXJOTBY-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.32, ALogP 1.46, HBA 5, HBD 0, PSA 74.81, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2ccc(F)cc2)nn1
InChIKey: QYEKQOYAYJWVDT-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.31, ALogP 1.6, HBA 5, HBD 0, PSA 74.81, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(CCC(=O)N2Cc3ccccc3C2)nn1
InChIKey: KXWJQHHCYYJBCT-SFHVURJKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.44, ALogP 1.27, HBA 6, HBD 0, PSA 95.12, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2cccc3ccccc23)nn1
InChIKey: JEQIFYGURRYDHI-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 2.61, HBA 5, HBD 0, PSA 74.81, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccncc1
InChIKey: QNDFOEYFDNZPFT-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.28, ALogP 0.33, HBA 4, HBD 1, PSA 86.09, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Cl)c1
InChIKey: XWOCACGCHOXVHP-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.73, ALogP 0.98, HBA 4, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Br)c1
InChIKey: OBPHWPOFNKZVTB-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.18, ALogP 1.09, HBA 4, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(N)c1
InChIKey: LJJSDBXIIMKYCD-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.3, ALogP -0.09, HBA 5, HBD 2, PSA 112.11, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(-c2ccccc2)c1
InChIKey: XLDGEWVOCOXLNE-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 1.99, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1OC
InChIKey: PEIGQCUUABOKIO-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.43, ALogP 2.01, HBA 6, HBD 1, PSA 104.55, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1
InChIKey: NPTPMAMSSQKOKH-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.39, ALogP 1.86, HBA 5, HBD 1, PSA 109.88, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1ccncc1
InChIKey: QWDLZJWJBMCYCH-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.31, ALogP 0.25, HBA 4, HBD 1, PSA 86.09, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)C1CCNCC1
InChIKey: AAKIUXAGDURVCO-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP -0.38, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnnc1
InChIKey: UZLOJGKSOYCGNC-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.27, ALogP -0.28, HBA 5, HBD 1, PSA 98.98, QED 0.8
Compound (SMILES): Cn1cncc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZLOHMZQDNJLLNP-VIFPVBQESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP -0.34, HBA 5, HBD 1, PSA 91.02, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cnn[nH]1
InChIKey: AUGPBTYKMNUDPD-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.25, ALogP -0.95, HBA 5, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1nc[nH]n1
InChIKey: LTHNMKNDEOGPBM-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.25, ALogP -0.95, HBA 5, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1c[nH]cn1
InChIKey: SXYMSDCEMARUFK-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP -0.42, HBA 4, HBD 2, PSA 101.88, QED 0.77
Compound (SMILES): Cc1ncsc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PCAKJIOLXFXXJM-VIFPVBQESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.34, ALogP 0.7, HBA 5, HBD 1, PSA 86.09, QED 0.88
Compound (SMILES): Cc1ncoc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: UPQFPOMWLDEBGI-VIFPVBQESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.27, ALogP 0.23, HBA 5, HBD 1, PSA 99.23, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(N)cc1
InChIKey: IQIRBDLGQIDXDG-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.31, ALogP 0.51, HBA 4, HBD 2, PSA 99.22, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: ZCTZDRRIVCTEJP-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.32, ALogP 1.43, HBA 4, HBD 2, PSA 102.3, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2[nH]ccc12
InChIKey: VLLQATRRTWXIFV-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.32, ALogP 0.81, HBA 4, HBD 2, PSA 101.88, QED 0.87
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12
InChIKey: AIGXGABJOMVELA-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.39, ALogP 2.01, HBA 5, HBD 2, PSA 114.77, QED 0.7
Compound (SMILES): COc1ccc(-c2nc3c(C(=O)NCC(=O)N4CCC[C@H]4C#N)ccnc3[nH]2)cc1
InChIKey: KNEATCQGGFDGRB-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.43, ALogP 1.88, HBA 6, HBD 2, PSA 124, QED 0.67
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ncnn12
InChIKey: JYTXLAIYDQBXKG-VIFPVBQESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.29, ALogP -0.63, HBA 7, HBD 1, PSA 116.28, QED 0.81
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)n1sc2ccccc2c1=O
InChIKey: QZFUTELGYWUBNF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 908.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 355.42, ALogP 2.98, HBA 6, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): CN1C(=O)N(CCCCCN2CCN(c3ccccc3)CC2)C(C)(c2ccccc2)C1=O.Cl
InChIKey: GELFDQDYMKEZRK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P97717
Assay: Antagonist activity at alpha1B-adrenoceptor in Albino swiss mouse spleen assessed as inhibition of noradrenaline-induced contraction after 30 mins
Measurement: Kd = 48.75 nM (pChEMBL 7.309999942779541)
Descriptors: MW 434.58, ALogP 3.79, HBA 4, HBD 0, PSA 47.1, QED 0.47
Compound (SMILES): CN1C(=O)N(CCCCCN2CCN(c3ccccc3F)CC2)C(C)(c2ccccc2)C1=O.Cl
InChIKey: PRBFQLUJPVQDGH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A adrenoceptor in Wistar (Krf:(WI) WU) rat endothelium-denuded tail artery assessed as inhibition of noradrenaline-induced contraction after 30 mins
Measurement: Kd = 48.31 nM (pChEMBL 7.320000171661377)
Descriptors: MW 452.57, ALogP 3.93, HBA 4, HBD 0, PSA 47.1, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1)NO
InChIKey: OJIBZKCCZAUUJU-GLBTYYSXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 142.2 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455.51, ALogP 4.11, HBA 4, HBD 4, PSA 103.45, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2ccccc2)cc1)NO
InChIKey: QZYGGSWWGQVIME-UXZSZYKQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 143.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 469.54, ALogP 4.04, HBA 4, HBD 4, PSA 103.45, QED 0.16
Compound (SMILES): O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1)NO
InChIKey: WPUMMIJDKOEGAE-MNTLFOFUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 308.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 489.96, ALogP 4.76, HBA 4, HBD 4, PSA 103.45, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1)NO
InChIKey: HGSGBMMKQRFPCG-MNTLFOFUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 101.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 473.5, ALogP 4.25, HBA 4, HBD 4, PSA 103.45, QED 0.17
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2ccc(/C=C/C(=O)NO)cc2)Cc2c[nH]c3ccccc23)cc1
InChIKey: KSERMQYRUJVJJE-BODNZJIQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 185.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 485.54, ALogP 4.12, HBA 5, HBD 4, PSA 112.68, QED 0.15
Compound (SMILES): Cl.O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NCc2ccc(Cl)cc2)cc1)NO
InChIKey: DXFLOLJKXVTSTP-WALPPXACSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 293.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 475.98, ALogP 5.12, HBA 4, HBD 4, PSA 86.38, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)c1)NO
InChIKey: RIBPIJSYAFHOJA-SYZXBLONSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 164.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 489.96, ALogP 4.76, HBA 4, HBD 4, PSA 103.45, QED 0.15
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
InChIKey: MSHYQCFSRGHYAU-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC-10 using RHKK(Ac) as substrate
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.54, ALogP 2.59, HBA 8, HBD 5, PSA 165.23, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: CQZRHVILVDPGCV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant ErbB4 (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.79, ALogP 4.35, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(/C=C/CN1CC2CCC1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: WDQXCAKHPJSZET-OWOJBTEDSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant ErbB4 (unknown origin) using Poly(Glu:Tyr)4:1 after 60 mins by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 485.97, ALogP 4.78, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)c1
InChIKey: YQRGVYYHRJBSOR-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K6
Assay: Inhibition of human USP20 using Ub-rhodamine 110 as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 4.89, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cccc(F)c2)CC1
InChIKey: XJTWGMHOQKGBDO-GOSISDBHSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Human coronavirus NL63
UniProt: P0C6U6
Assay: Inhibition of human coronavirus NL63 PLP2 (amino acids 1565 to 1894) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction of AMC release using Z-RLRGG-AMC as substrate by multimode plate reader analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 390.5, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): COc1cc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)ccn1
InChIKey: MMIABLSMKGWQKD-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6-His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 (1524 to 1883 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate pretreated for 30 mins followed by substrate addition measured for 1 hr by TR-FRET analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 403.53, ALogP 4.33, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@H](C1)C2.Cl
InChIKey: PCRYQUXVYSHFOZ-CLSOAGJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot analysis
Measurement: Ki = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 692.26, ALogP 8.64, HBA 7, HBD 4, PSA 128.62, QED 0.08
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cnccc12
InChIKey: VLGXXWPDZBNZCC-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.33, ALogP 0.87, HBA 5, HBD 1, PSA 98.98, QED 0.91
Compound (SMILES): Cc1ccc2c(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccnc2c1
InChIKey: ZXCBAKXWAIOPLD-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.79, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): Cc1cccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c12
InChIKey: SPPRVRBKPIWARX-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.79, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(-c3ccccc3)ccc12
InChIKey: YUCQGCQXOAXMDQ-SFHVURJKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 3.15, HBA 4, HBD 1, PSA 86.09, QED 0.75
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(Nc3ccccc3)ccc12
InChIKey: JYZCEZUNDURZDS-SFHVURJKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.45, ALogP 3.22, HBA 5, HBD 2, PSA 98.12, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(-c3ccccc3)c12
InChIKey: KECCJDBJEXGJCW-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 3.15, HBA 4, HBD 1, PSA 86.09, QED 0.75
Compound (SMILES): COc1cccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c12
InChIKey: UYMLFTZHDJPISZ-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 1.49, HBA 5, HBD 1, PSA 95.32, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: ORRRPUSEMSKTEW-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.33, ALogP 1.43, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@@H](F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: ORRRPUSEMSKTEW-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.33, ALogP 1.43, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIKey: WVYNDXWJAOOXTA-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.35, ALogP 1.73, HBA 5, HBD 1, PSA 95.32, QED 0.88
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2cccc(Br)c12
InChIKey: OVPLVZCYQCLIBW-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.22, ALogP 2.49, HBA 4, HBD 1, PSA 86.09, QED 0.82
Compound (SMILES): N#Cc1cccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c12
InChIKey: HWHCDLSGDGKOSD-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.33, ALogP 1.6, HBA 5, HBD 1, PSA 109.88, QED 0.88
Compound (SMILES): O=C(NCC(=O)N1CCCC1)c1ccnc2ccccc12
InChIKey: HNILXENRYUEFQQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.33, ALogP 1.59, HBA 3, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccnc2ccccc12
InChIKey: KDSKSYZDLVUANF-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.15
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1C(=O)CCl)c1ccnc2ccccc12
InChIKey: DUYGEGPWDDIKKU-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.81, ALogP 1.76, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: BNMAWKODXGBMCG-MEMLXQNLSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 470.57, ALogP 6.53, HBA 3, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): COc1ccc(-c2ccccc2)cc1C(C)C#Cc1c(C)nc(N)nc1N
InChIKey: PFZXPVFWXCUAJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: J7IFZ2
Assay: Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aureus and S. pyogenes inhibition, and evaluated for mammalian cell toxicity.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: PWTPHMJTGGEKCZ-SJSXQSQASA-O
Target: E3 SUMO-protein ligase CBX4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00257
Assay: Binding affinity to CBX4 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 648.83, ALogP -0.91, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: CMAVMDKQDSBJEX-NELKFLMZSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to N-terminal His6-tagged human CBX7 (8 to 62) expressed in Escherichia coli BL21 using FITC-peptide-3 as competitive binding probe by fluorescence polarization assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 698.84, ALogP -1, HBA 8, HBD 8, PSA 229.05, QED 0.06
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCC4CCN(C(C)=O)CC4)ccc1c23
InChIKey: DRBVUHJDRZINML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 415.52, ALogP 2.36, HBA 4, HBD 1, PSA 86.79, QED 0.81
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(NC(C)=O)cc4)ccc1c23
InChIKey: HQYQJCSODDOMTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 89760 nM (pChEMBL 4.050000190734863)
Descriptors: MW 409.47, ALogP 3.58, HBA 4, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SVWSKJCJNAIKNH-MJZUAXFLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma counting
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 2138.59
Compound (SMILES): CN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCCc3cccs3)cc21
InChIKey: YXLLQNMKIDBOGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 410.52, ALogP 3.48, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(F)cc3)cc21
InChIKey: VPRRPJPYZLZPNF-PMERELPUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.48, ALogP 3.9, HBA 3, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(C#N)cc3)cc21
InChIKey: VUTNNUCTOQWFCV-HKBQPEDESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.5, ALogP 3.64, HBA 4, HBD 1, PSA 96.26, QED 0.64
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)N[C@H](C)c3ccc(Br)cc3)cc21
InChIKey: PGBIKSUFINVTHD-QLCIJSRNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 497.41, ALogP 5.09, HBA 3, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): CCN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)N[C@H](C)c3ccc4ccccc4c3)cc21
InChIKey: IGIPSUCYDDNAQY-JTYJAPAGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 468.58, ALogP 5.48, HBA 3, HBD 1, PSA 72.47, QED 0.4
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3ccc(Br)cc3)cc21
InChIKey: NXRNOJKUXYWBIA-LJAQVGFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 469.36, ALogP 4.14, HBA 3, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: RANRSXNHVJZBGA-NDEPHWFRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 391.45, ALogP 2.77, HBA 4, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCCN3CCCC3)cc21
InChIKey: PYVFEIJTIUOBFF-NDEPHWFRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 397.5, ALogP 2.27, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CN1C(=O)c2ccccc2[S@+]([O-])c2ccc(C(=O)NCCc3cccs3)cc21
InChIKey: YXLLQNMKIDBOGH-NDEPHWFRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 410.52, ALogP 3.48, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CN1C(=O)c2ccccc2[S@@+]([O-])c2ccc(C(=O)NCCc3cccs3)cc21
InChIKey: YXLLQNMKIDBOGH-MUUNZHRXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.52, ALogP 3.48, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc(N2CCC[C@@H](C(=O)NCCc3ccc(C#N)cc3)C2)n1
InChIKey: JUZFKXCBDWBAPH-JOCHJYFZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.59, ALogP 1.98, HBA 7, HBD 1, PSA 88.39, QED 0.72