lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Cc2cc3onc(CCC4CCN(Cc5ccccc5)CC4)c3cc2N1
InChIKey: GDDBSWQWOFNCSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of Acetylcholinesterase from human erythrocytes
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 375.47, ALogP 4.17, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): CN1C(=O)Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc21.CS(=O)(=O)O
InChIKey: FWGBNMSZIJHEBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of Acetylcholinesterase from human erythrocytes
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 389.5, ALogP 4.19, HBA 4, HBD 0, PSA 49.58, QED 0.66
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C1Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1
InChIKey: CTYSKGVFLJLGGX-BTJKTKAUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of Acetylcholinesterase from human erythrocytes
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 375.47, ALogP 4.17, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3ccnc(C)c3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: ACFHSVNVQHUVJC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 528.48, ALogP 5.97, HBA 5, HBD 1, PSA 63.69, QED 0.37
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)NCCCCCCOc2ccc(Cl)cc2CN1
InChIKey: AJEASRLDZKLAGW-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 544.48, ALogP 4.39, HBA 7, HBD 3, PSA 97.28, QED 0.44
Compound (SMILES): CC1Cc2c(SCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)Cc2nnn[nH]2)n3Cc2ccc(Cl)cc2)S1
InChIKey: BFCKURJEBJHCHO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 651.31, ALogP 9.06, HBA 7, HBD 1, PSA 72.28, QED 0.15
Compound (SMILES): CCCn1cc(CC(C)N)c2cc(OC)ccc21
InChIKey: DAGLCFOMYRIMJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 246.35, ALogP 2.95, HBA 3, HBD 1, PSA 40.18, QED 0.88
Compound (SMILES): O=C(O)CCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: QPRXYFJEAJPNQE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 312.32, ALogP 2.64, HBA 4, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCN(C)C)c3ccccc32)n1
InChIKey: ARRVINKHLMOECL-SQHAQQRYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 489.58, ALogP 2.37, HBA 7, HBD 2, PSA 107.89, QED 0.5
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCN3CCOCC3)c3ccccc32)n1
InChIKey: RUXNEULYFPIVIB-UHSQPCAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 531.61, ALogP 2.14, HBA 8, HBD 2, PSA 117.12, QED 0.45
Compound (SMILES): [N-]=[N+]=NC1CCCc2nc3ccccc3c(N)c21
InChIKey: JFTHICFHSKQEAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 239.28, ALogP 3.5, HBA 3, HBD 1, PSA 87.67, QED 0.47
Compound (SMILES): c1ccc(C2=NC3CCCc4nc5ccccc5c(c43)N2)cc1
InChIKey: CJBUKDOMILOKST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.38, ALogP 4.48, HBA 3, HBD 1, PSA 37.28, QED 0.72
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: RGUYQWOEKYEDNB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1 receptor from rabbit aorta
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 711.21, ALogP 7.84, HBA 7, HBD 1, PSA 103.06, QED 0.14
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: FNGNUUQIAIQKKJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 669.12, ALogP 6.88, HBA 7, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): COC(=O)c1ccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: MHZFPYMEACEGKL-NSJVFKKDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 566.61, ALogP 3.79, HBA 8, HBD 2, PSA 130.95, QED 0.31
Compound (SMILES): Clc1ccc(C2CN3CCCC3c3ccccc32)c(Cl)c1
InChIKey: INONMKPUSJMMRO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: GFAORPLVFWRVNE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1ccc(OC[C@H]2CN(C)CC[C@@H]2c2ccccc2)cc1
InChIKey: OJSFTALXCYKKFQ-YLJYHZDGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 311.43, ALogP 3.81, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1Cc2ccccc2C1
InChIKey: HOUBYLHOXLBMIT-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 269.35, ALogP 1.26, HBA 3, HBD 1, PSA 56.13, QED 0.9
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: XGUISSUADLAFHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 569.13, ALogP 8.04, HBA 5, HBD 1, PSA 64.35, QED 0.19
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3cccc(C)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: DWRQMVBEIBBSTC-PPTMTGTBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 552.63, ALogP 4.32, HBA 7, HBD 2, PSA 113.88, QED 0.33
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3cccc(Cl)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: FRQPGCPVRMZTNE-MVSFAKPFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 573.05, ALogP 4.67, HBA 7, HBD 2, PSA 113.88, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: KNQWYXQXPFOTAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 384.26, ALogP 2.42, HBA 3, HBD 2, PSA 89.26, QED 0.48
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc(Cl)c(Cl)cc21
InChIKey: OKEMOMYHVKJOQR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity for glycine site-NMDA receptor was determined by the ability to displace [3H]glycine in rat cortical membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 289.07, ALogP 1.08, HBA 4, HBD 2, PSA 92.16, QED 0.81
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(Cl)c(OCCc2ccc(Cl)cc2Cl)c1
InChIKey: OJUQZWAQJCEVIB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 518.87, ALogP 6.31, HBA 4, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(Cl)c(OCCc2ccc(Cl)cc2)c1
InChIKey: HGCZXLJPRIDMSF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.43, ALogP 5.66, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): COc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1C
InChIKey: CRHWKPQYKCDTLK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.48, ALogP 5.97, HBA 5, HBD 1, PSA 63.69, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: ABBWIVYVXSNIFS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 298.29, ALogP 2.25, HBA 4, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)n1
InChIKey: GBYVJKRBUNPVLB-ILFWFZRHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 584.68, ALogP 5.67, HBA 6, HBD 2, PSA 104.65, QED 0.24
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: XTQWVERKWAYRLX-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 347.46, ALogP 3.31, HBA 3, HBD 1, PSA 56.13, QED 0.78
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCO)c3ccccc32)n1
InChIKey: TUTZGEFUGWQBKP-RDGATRHJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 462.51, ALogP 1.8, HBA 7, HBD 3, PSA 124.88, QED 0.49
Compound (SMILES): CC(C)(Cc1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: OJMOEYSKCJLXLI-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 285.39, ALogP 2.11, HBA 3, HBD 1, PSA 56.13, QED 0.9
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cc3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: KYKKJLOEMLBQSE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 596.19, ALogP 9.28, HBA 4, HBD 1, PSA 51.46, QED 0.18
Compound (SMILES): CC1Cc2c(OCc3cccc(-c4ccccc4)n3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: SYQXGAHLSODHJW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 597.18, ALogP 8.67, HBA 5, HBD 1, PSA 64.35, QED 0.18
Compound (SMILES): CC(C)N1CCC(CC(O)CCc2ccccc2C(=O)NC(C)(C)C)=C(C(=O)NC(C)(C)C)C1
InChIKey: RWTXFFKCVUPPAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV PR in HIV-1 infected CEM-SS cell lines
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 471.69, ALogP 4.22, HBA 4, HBD 3, PSA 81.67, QED 0.53
Compound (SMILES): CC1=NC2CCCc3nc4ccccc4c(c32)N1
InChIKey: SJZMSTAIWFGFOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.31, ALogP 3.46, HBA 3, HBD 1, PSA 37.28, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)c1cc(C(C)(C)C)ccc1CCC(O)Cc1ccc2ccccc2c1C(=O)NC(C)(C)C
InChIKey: UKBXETHUEAFLAY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV PR in HIV-1 infected CEM-SS cell lines
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 530.75, ALogP 6.73, HBA 3, HBD 3, PSA 78.43, QED 0.32
Compound (SMILES): Cc1cc(C)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)c1
InChIKey: SDXSGUVLSFVWRF-BHYZAODMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 560.57, ALogP 5.63, HBA 4, HBD 2, PSA 78.87, QED 0.31
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)s1
InChIKey: SFNUIOHIVSABQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 389.29, ALogP 1.52, HBA 6, HBD 3, PSA 127.07, QED 0.32
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)N2N=C(c3ccccc3)CCC2=O)cc1
InChIKey: JUHIPORUSRAFDF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 533.61, ALogP 4.11, HBA 7, HBD 1, PSA 114.37, QED 0.49
Compound (SMILES): COc1ccc(OC)c(C2=NN(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)C(=O)CC2)c1
InChIKey: JNESLWRACVNCNX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 593.66, ALogP 4.13, HBA 9, HBD 1, PSA 132.83, QED 0.39
Compound (SMILES): COC(=O)c1cc(-c2ccc(Cl)cc2)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: VDRAHESOMILLRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 461.73, ALogP 6.46, HBA 3, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(C(C)(C)C)cc3)c3ccccc32)n1
InChIKey: GEKLWHMKKGCLLE-HKFHRXRESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 564.69, ALogP 5.3, HBA 6, HBD 2, PSA 104.65, QED 0.31
Compound (SMILES): CCCCc1ccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: LTFMLNPARFSYNA-FJQKOURKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 564.69, ALogP 5.35, HBA 6, HBD 2, PSA 104.65, QED 0.27
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(C(=O)O)cc3)c3ccccc32)n1
InChIKey: RITJHYCZRLLXJJ-JOMNFKBKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 552.59, ALogP 3.7, HBA 7, HBD 3, PSA 141.95, QED 0.3
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3cccc(F)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: KIJALYSAGLYTQO-MVSFAKPFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 556.59, ALogP 4.15, HBA 7, HBD 2, PSA 113.88, QED 0.33
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCc1ccccc1
InChIKey: GUAUWCMBKUFPRX-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 257.34, ALogP 1.33, HBA 3, HBD 1, PSA 56.13, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCc1cccc2ccccc12
InChIKey: RDQRWMUDEUUSTI-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 293.37, ALogP 2.44, HBA 3, HBD 1, PSA 56.13, QED 0.94
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1CC[C@H](O)CN1CCC[C@H]1C(=O)NC(C)(C)C
InChIKey: OYUBDSMYTODQPW-ICSRJNTNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV PR in HIV-1 infected CEM-SS cell lines
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.59, ALogP 2.89, HBA 4, HBD 3, PSA 81.67, QED 0.64
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2N1CCOCC1
InChIKey: CJHXIILUIKWHTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.37, ALogP 2.53, HBA 4, HBD 1, PSA 51.38, QED 0.87
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCCOc2ccc(Cl)cc2CN1
InChIKey: BKMLZHDSJSJXNS-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 544.48, ALogP 4.04, HBA 7, HBD 3, PSA 97.28, QED 0.45
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: VRSKDQFILRKSHK-MVSFAKPFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 538.6, ALogP 4.01, HBA 7, HBD 2, PSA 113.88, QED 0.35
Compound (SMILES): CN1CCOc2ccccc2CNC(=O)Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)C1
InChIKey: WULQCAKBMUKJFS-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 539.04, ALogP 1.68, HBA 8, HBD 3, PSA 117.59, QED 0.45
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCOCCOc2ccccc2CN1
InChIKey: AVJHADKKBIXATH-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 512.01, ALogP 2.23, HBA 8, HBD 3, PSA 106.51, QED 0.48
Compound (SMILES): COc1ccc(C2SCC(=O)N2CCN2C(=O)CSC2c2ccc(OC)cc2)cc1
InChIKey: MEIHFWBAEBWTRG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition activity against cyclooxygenase 1 with the compound dissolved in DMSO
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 444.58, ALogP 3.55, HBA 6, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1CC[C@@H](O)CN1CCC[C@H]1C(=O)NC(C)(C)C
InChIKey: OYUBDSMYTODQPW-QUCCMNQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV PR in HIV-1 infected CEM-SS cell lines
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.59, ALogP 2.89, HBA 4, HBD 3, PSA 81.67, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIKey: HESBNIVSCLSQHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 494.81, ALogP 1.97, HBA 5, HBD 4, PSA 161.45, QED 0.29
Compound (SMILES): CC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HQOYMPPRYNULSG-FZCBKRAZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 717.83, ALogP 2.37, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SCMBDULKOAKNSG-SSNHPIBPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 751.91, ALogP 1.91, HBA 7, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ULBOINVSOBKOSI-ZXYZSCNASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 701.85, ALogP 0.76, HBA 7, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2c1
InChIKey: WQMKRGQVCNMUGS-VYSQGZTMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV protease
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)Cc1ccccc1
InChIKey: NQLWBXAFDHOBEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 588.79, ALogP 4.91, HBA 5, HBD 3, PSA 101.31, QED 0.25
Compound (SMILES): Cc1ccc(CC(O)CCc2ccccc2C(=O)N(CCO)C(C)(C)c2ccccc2)c(C(=O)N(CCO)C(C)(C)c2ccccc2)c1
InChIKey: LIQUANAIMCXRJS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 650.86, ALogP 6.27, HBA 5, HBD 3, PSA 101.31, QED 0.14
Compound (SMILES): C#Cc1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: YPFCCQUUZJDQAM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 273.38, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Clc1ccccc1C1CN2CCC[C@@H]2c2ccccc21
InChIKey: KWMNBUDYCCTHHL-UHUGOGIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2N1CCN(c2ccccc2)CC1
InChIKey: FDSMRKVPFKEAPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.49, ALogP 4.02, HBA 4, HBD 1, PSA 45.39, QED 0.75
Compound (SMILES): CCNC1CCCc2nc3ccccc3c(N)c21
InChIKey: ASJZMSBXFBKBDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 241.34, ALogP 2.8, HBA 3, HBD 2, PSA 50.94, QED 0.85
Compound (SMILES): CCOC1CCCc2nc3ccccc3c(N)c21
InChIKey: WWSLHLXLZRNWKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 242.32, ALogP 3.23, HBA 3, HBD 1, PSA 48.14, QED 0.88
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1CCC(O)Cc1ccc2ccccc2c1C(=O)NC(C)(C)C
InChIKey: JQNYODUTAJVBKZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV PR in HIV-1 infected CEM-SS cell lines
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 474.65, ALogP 5.43, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(F)c(F)c3F)c3ccccc32)n1
InChIKey: FYPZYGLVQHCNCC-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 562.55, ALogP 4.42, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(F)c(F)c3)c3ccccc32)n1
InChIKey: HTKNCJNRSZJTJH-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 544.56, ALogP 4.28, HBA 6, HBD 2, PSA 104.65, QED 0.36
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(OC(F)(F)F)cc3)c3ccccc32)n1
InChIKey: MHHROYOBQSBUEV-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 592.57, ALogP 4.9, HBA 7, HBD 2, PSA 113.88, QED 0.3
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(C(F)(F)F)cc3)c3ccccc32)n1
InChIKey: XAJNNLNUOAQGQO-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 576.58, ALogP 5.02, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): Cc1cc(C)c(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)c(C)c1
InChIKey: YFGVPMLVIXUCGP-NDKRRWIDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 550.66, ALogP 4.93, HBA 6, HBD 2, PSA 104.65, QED 0.34
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis
Measurement: EC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): Cc1cc(C)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)c1
InChIKey: GQTAIGFWINAVHA-BHYZAODMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 559.04, ALogP 6.01, HBA 4, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3cccc(-c4ccccc4)c3)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)n1
InChIKey: VEMZPXZQLOLLKQ-ILFWFZRHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 638.65, ALogP 6.09, HBA 6, HBD 2, PSA 104.65, QED 0.21
Compound (SMILES): CSc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc(-c4ccccc4)cn3)cc12
InChIKey: WLNOLZDPUZYGMV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 571.14, ALogP 8.36, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1CCN(C(=O)C2CCCCC2)CC1
InChIKey: WJPNKZMGJQCQFD-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 346.48, ALogP 1.66, HBA 4, HBD 1, PSA 76.44, QED 0.84
Compound (SMILES): Fc1cncc(OC[C@@H]2CCN2)c1
InChIKey: OOOZWMGIROYQGT-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(Cl)c(OCCc2ccc(Cl)cn2)c1
InChIKey: AKPBXRZTJLYEEN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 485.42, ALogP 5.05, HBA 5, HBD 1, PSA 67.35, QED 0.48
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Cl)cc2Cl)c1
InChIKey: WKMDLCMGKOYKFG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.42, ALogP 5.8, HBA 4, HBD 1, PSA 54.46, QED 0.42
Compound (SMILES): CCCCOC1CCCc2nc3ccccc3c(N)c21
InChIKey: KZNCQJGBGFXMDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 270.38, ALogP 4.01, HBA 3, HBD 1, PSA 48.14, QED 0.85
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3[nH]c(CC(C)(C)C(=O)O)c(c23)S1
InChIKey: QYOPGSAXHNKRFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 472.61, ALogP 6.5, HBA 4, HBD 2, PSA 75.21, QED 0.32
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: HKBSINOBYAPKIH-GDCJLLJVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 287.41, ALogP 1.92, HBA 3, HBD 1, PSA 56.13, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: GFJBFJGNXDVDDX-QFBCABTNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 287.41, ALogP 2.06, HBA 3, HBD 1, PSA 56.13, QED 0.86
Compound (SMILES): CCc1nc2cc(OC)c(OC)c(OC)c2c(-c2ccc(OC)c(OC)c2)c1C
InChIKey: KBPOENRHZNWTIJ-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro for inhibition of [14C]taurocholate uptake in baby hamster kidney cells transfected with the cDNA of human Bile acid transporter (H14 cells)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.47, ALogP 4.82, HBA 6, HBD 0, PSA 59.04, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(CCC(C)C)nc3cc(OC)c(OC)c(OC)c23)cc1OC
InChIKey: SYRKEPOKMUBGKH-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro for inhibition of [14C]taurocholate uptake in baby hamster kidney cells transfected with the cDNA of human Bile acid transporter (H14 cells)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 425.53, ALogP 5.53, HBA 6, HBD 0, PSA 59.04, QED 0.45
Compound (SMILES): CCCCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3c(C)cc(C)cc3C)c3ccccc32)c1
InChIKey: WFGXYWSSRLHSJI-BLPFIKBVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 606.77, ALogP 6.27, HBA 6, HBD 2, PSA 104.65, QED 0.22
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)cccc3F)c3ccccc32)n1
InChIKey: JHOHFSMURHXTHA-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 544.56, ALogP 4.28, HBA 6, HBD 2, PSA 104.65, QED 0.36
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)CC(=O)NS(=O)(=O)C(F)(F)F)n3Cc2ccc(Cl)cc2)S1
InChIKey: JKCOCNLIEKGRBN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 742.29, ALogP 8.95, HBA 7, HBD 1, PSA 90.29, QED 0.15
Compound (SMILES): O=C(CCCN1CCN(CCC2CCc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: WGYPNYKGDVKOAN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor in rat striatal membrane.
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 422.54, ALogP 4.24, HBA 4, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: UUKHUELBYRLVFI-PKTZIBPZSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.57, ALogP 3.12, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCCS(=O)(=O)F
InChIKey: QIVFMUVBIHIZAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat histidine tagged FAAH expressed in Escherichia coli by coumarin ester substrate fluorescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 308.5, ALogP 5.77, HBA 2, HBD 0, PSA 34.14, QED 0.28
Compound (SMILES): O=C(CNC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)N1CCCC1
InChIKey: GBHSLOVYKKLKNI-HCSGYOBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 262.4, ALogP 2.17, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: VWAZBFLLAFBCKP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 327.45, ALogP 3.37, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): COc1cc(OC)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)n1
InChIKey: IGKCOJUPPUGBIE-QPPBQGQZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 464.48, ALogP 1.84, HBA 8, HBD 2, PSA 123.11, QED 0.54
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCOCCOc2ccc(Cl)cc2CN1
InChIKey: SFGQHQOPLLWNCX-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 546.46, ALogP 2.89, HBA 8, HBD 3, PSA 106.51, QED 0.45
Compound (SMILES): CN1CCCCCOc2ccc(Cl)cc2CNC(=O)Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C1
InChIKey: PWVZGBVCDDZZNQ-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 558.51, ALogP 4.38, HBA 7, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1CCCCCCC1
InChIKey: MZMNEBTVUNZBRR-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 263.38, ALogP 2.2, HBA 3, HBD 1, PSA 56.13, QED 0.85
Compound (SMILES): C#Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
InChIKey: MNYODOURDCENAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity measured on human cytochrome P450 2C9 (CYP2C9) enzyme
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 300.34, ALogP 2.18, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): C#Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: IHVDVZPOENSTCW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity measured on human cytochrome P450 2C9 (CYP2C9) enzyme
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.37, ALogP 1.86, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BSYLKYWBLKSLBJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.03, ALogP 6.96, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): NC(=O)c1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: RAVOKSWRPDYRAE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 527.45, ALogP 4.76, HBA 5, HBD 2, PSA 97.55, QED 0.42
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NO)cc1
InChIKey: FNRFZJFDQHKMHF-SNVBAGLBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.35, ALogP 0.26, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CCC(=O)NC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: CCUMEUHJKHEFOT-SDHOMARFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 538.65, ALogP 2.26, HBA 6, HBD 4, PSA 142.7, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CNC(=O)C(C)C
InChIKey: JVDCFJJMCFAUNO-GSDHBNRESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 552.67, ALogP 2.51, HBA 6, HBD 4, PSA 142.7, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CNC(=O)C(F)(F)F
InChIKey: DVYDVLADMAVBLX-VABKMULXSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 578.59, ALogP 2.42, HBA 6, HBD 4, PSA 142.7, QED 0.25
Compound (SMILES): CSc1ccccc1C1CN2CCCC2c2ccccc21
InChIKey: UJOZKCHRUXUTNB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1CC(O)CSc1ccccc1C(=O)NC(C)(C)C
InChIKey: XXMWJVHFFWXJGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV PR in HIV-1 infected CEM-SS cell lines
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 442.63, ALogP 4.44, HBA 4, HBD 3, PSA 78.43, QED 0.55
Compound (SMILES): CC(C)(C)CC(C)(C)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BMHOLQXEBLCYQU-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 265.4, ALogP 2.31, HBA 3, HBD 1, PSA 56.13, QED 0.85
Compound (SMILES): CCC(C)(C)NCC(=O)N1CCC[C@H]1C#N
InChIKey: DXLCUOPSMUWYFG-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 223.32, ALogP 1.28, HBA 3, HBD 1, PSA 56.13, QED 0.78
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C#N
InChIKey: DAQJYQUHXSBGJM-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 209.29, ALogP 0.89, HBA 3, HBD 1, PSA 56.13, QED 0.73
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCc3nnc(C)n3-c3ccccc32)n1
InChIKey: XMLFZKYJSPXNGH-RDGATRHJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 456.51, ALogP 2.86, HBA 8, HBD 2, PSA 115.05, QED 0.47