lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C2CC(CNCC(=O)N3CCC[C@H]3C#N)CC1C2
InChIKey: PSLVHAIZCYWVMW-BOADVZGGSA-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 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 289.42, ALogP 2.16, HBA 3, HBD 1, PSA 56.13, QED 0.86
Compound (SMILES): CC#CCC(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC2Oc3c(CCCC(=O)[O-])cccc3[C@@H]21.[Na+]
InChIKey: YTCZZXIRLARSET-CWUVNNRKSA-M
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Tested for inhibition of 3[H]-iloprost binding to human IP receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.5, ALogP 3.29, HBA 4, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@H](Cn1nc(C(c3ccccc3)c3ccccc3)ccc1=O)C2
InChIKey: FFRFCEJVGONUHG-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Tested for inhibition of 3[H]-iloprost binding to human IP receptor
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 480.56, ALogP 4.69, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): CN(O)C(=O)c1ccc(C(=O)c2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
InChIKey: UOTGLGVNKQTLOF-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.39, ALogP 2.93, HBA 6, HBD 3, PSA 115.14, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)NCC=O
InChIKey: ACNRTYKOPZDRCO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 159.18, ALogP 0.71, HBA 3, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3sccc3C2=O)CC1
InChIKey: YTHLLDFGENBEDV-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 receptor D1 in rat striatal membrane.
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.48, ALogP 4.23, HBA 4, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PAPCSVADGJFRFM-VYCPFJESSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Tested for binding affinity against Thermolysin
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.58, ALogP 3.37, HBA 4, HBD 5, PSA 131.52, QED 0.26
Compound (SMILES): CCCn1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC)n1
InChIKey: TXGAAWDMNDSBHY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 364.47, ALogP 4.08, HBA 6, HBD 2, PSA 85.25, QED 0.78
Compound (SMILES): COc1ccc(CCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIKey: GUSXECGCYPXWGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.188 nM (pChEMBL 9.729999542236328)
Descriptors: MW 359.44, ALogP 3.76, HBA 4, HBD 1, PSA 39.72, QED 0.73
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: OBMGXPJNZKYOQY-VIFPVBQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 215.29, ALogP 2.27, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): Cc1ccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: KRSWVPASAJDUGK-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 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.61, ALogP 4.31, HBA 6, HBD 2, PSA 104.65, QED 0.37
Compound (SMILES): CCCCCCN1C(=O)CN[C@](c2ccccc2)([C@H](Oc2nc(C)cc(C)n2)C(=O)O)c2ccccc21
InChIKey: YNFUBOJUAKNKLF-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 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 502.62, ALogP 4.39, HBA 6, HBD 2, PSA 104.65, QED 0.4
Compound (SMILES): Cc1cccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)c1C
InChIKey: XFJNCQIIGBHNMK-CYBMUJFWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 363.39, ALogP 2.03, HBA 5, HBD 2, PSA 109.77, QED 0.58
Compound (SMILES): CC(C)c1cccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)c1
InChIKey: UNRKIQWROXEVEE-OAHLLOKOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 377.42, ALogP 2.53, HBA 5, HBD 2, PSA 109.77, QED 0.54
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2c(C)cc(C)cc32)cc1OC
InChIKey: DBWVPJVRORRVEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]-ketanserin from rat 5-HT2B expressed in mouse NIH/3T3 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 350.46, ALogP 4.23, HBA 3, HBD 2, PSA 46.28, QED 0.74
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2cc(C)c(C)cc32)cc1OC
InChIKey: ODXWUVNDEWRVGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT 2A in rat stomach fundus
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 350.46, ALogP 4.23, HBA 3, HBD 2, PSA 46.28, QED 0.74
Compound (SMILES): CCC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)cc1
InChIKey: WFNAPEUNYSLBLF-FQNRMIAFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.45, ALogP 2.92, HBA 5, HBD 2, PSA 109.77, QED 0.5
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccccc3C)c3ccccc32)n1
InChIKey: ITICTHRGYDERJA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 522.61, ALogP 4.31, HBA 6, HBD 2, PSA 104.65, QED 0.37
Compound (SMILES): CC(C)(CNc1ccc(C#N)cn1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: CPYUYVRELYDHIL-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 326.4, ALogP 1.25, HBA 6, HBD 2, PSA 104.84, QED 0.81
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
InChIKey: YREVRIGMPLWYLA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 341.39, ALogP 2.88, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): C#Cc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIKey: RBVJXNCNDZWHBI-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 262.29, ALogP 1.77, HBA 4, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): C#Cc1ccc(C2(c3ccccc3)NC(=O)NC2=O)cc1
InChIKey: OLLQMBQGLMFUIZ-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 276.3, ALogP 1.75, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccn(C(C)C)n1
InChIKey: XTLXHNCAFBMIOM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.47, ALogP 4.25, HBA 6, HBD 2, PSA 85.25, QED 0.79
Compound (SMILES): CC(C)(C)C[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: BABQUZZMJCHKKX-VIFPVBQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 229.32, ALogP 2.51, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)N(C)C)cc1
InChIKey: RALWYNSHHMYKBY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 359.5, ALogP 4.7, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CCCn1ccc(CC(C)N)c1
InChIKey: VKORMZSTGMIZMP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 166.27, ALogP 1.79, HBA 2, HBD 1, PSA 30.95, QED 0.73
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2N1CCC(c2ccccc2)CC1
InChIKey: PGVCHVAHRSNQMJ-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 357.5, ALogP 5.07, HBA 3, HBD 1, PSA 42.15, QED 0.7
Compound (SMILES): CCCCn1c(CC(C)(C)C(=O)O)c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc31)CC(C)S2
InChIKey: VMSIESGTKJKYPT-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 528.72, ALogP 7.77, HBA 5, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2c(C)c(C)ccc32)cc1OC
InChIKey: HRQBRNSKRJHFLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT 2A in rat stomach fundus
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 350.46, ALogP 4.23, HBA 3, HBD 2, PSA 46.28, QED 0.74
Compound (SMILES): CC1Cc2c(OCc3ccc(C(=O)O)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: XYXZHIHCTXYGNY-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 565.09, ALogP 6.71, HBA 6, HBD 2, PSA 101.65, QED 0.23
Compound (SMILES): CC1Cc2c(OCc3ccc(C#N)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: TWUHVEQIFQPEPV-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 546.09, ALogP 6.88, HBA 6, HBD 1, PSA 88.14, QED 0.26
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCNc1ccccc1
InChIKey: WSKQLVLFGCDMSH-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 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 272.35, ALogP 1.2, HBA 4, HBD 2, PSA 68.16, QED 0.76
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3nn[nH]n3)c3ccccc32)n1
InChIKey: PQGJCQZVHZMJFI-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 500.52, ALogP 1.52, HBA 9, HBD 3, PSA 159.11, QED 0.34
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CC(=O)O)c3ccccc32)n1
InChIKey: JKNAAXSOIGHTLX-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.49, ALogP 1.89, HBA 7, HBD 3, PSA 141.95, QED 0.47
Compound (SMILES): CCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3ccc(OC)cc3)c3ccccc32)c1
InChIKey: FJHPXCQTPSEFDQ-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 566.66, ALogP 4.58, HBA 7, HBD 2, PSA 113.88, QED 0.3
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3cccc(OC)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: UMVOCHGUCRDMRD-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 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 568.63, ALogP 4.02, HBA 8, HBD 2, PSA 123.11, QED 0.31
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3cccc(C(F)(F)F)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: FQXLGGFHDJJJJO-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 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 606.6, ALogP 5.03, HBA 7, HBD 2, PSA 113.88, QED 0.29
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccc1)c1ccccc1
InChIKey: GCRYKXLRCQDDAD-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.36, ALogP 2.67, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): COc1ccc(CCNCCOc2cc(F)cc3c2OCCC3O)cc1
InChIKey: CGLIIBDLSLHMID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 361.41, ALogP 2.86, HBA 5, HBD 2, PSA 59.95, QED 0.71
Compound (SMILES): COc1ccc(CCCCCCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIKey: QEJMOIFWEGEFLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 8.99 nM (pChEMBL 8.050000190734863)
Descriptors: MW 415.55, ALogP 5.32, HBA 4, HBD 1, PSA 39.72, QED 0.48
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)NC(C)(C)C
InChIKey: XBTNCRZFWATKKT-PCCBWWKXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease was determined
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.65, ALogP 2.06, HBA 6, HBD 3, PSA 117.2, QED 0.44
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2c(s1)CCN(CCC1CCNCC1)C2=O
InChIKey: XJCXTPBGVGQFQE-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 534.66, ALogP 1.3, HBA 7, HBD 4, PSA 144.91, QED 0.36
Compound (SMILES): COc1ccc(CCCCCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIKey: UBWLZYQXDRBUDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 7.33 nM (pChEMBL 8.130000114440918)
Descriptors: MW 401.52, ALogP 4.93, HBA 4, HBD 1, PSA 39.72, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)C
InChIKey: WPLFGZNNAJGSRX-FKBYEOEOSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 559.66, ALogP 2.18, HBA 6, HBD 5, PSA 169.93, QED 0.27
Compound (SMILES): Cc1cccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)c1
InChIKey: WGYHYVIRSOCLFV-CYBMUJFWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 349.36, ALogP 1.72, HBA 5, HBD 2, PSA 109.77, QED 0.58
Compound (SMILES): C[C@@H]1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)[S+]1[O-]
InChIKey: AADUXTNZXBDKCQ-QZGPFWCRSA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 613.18, ALogP 7.69, HBA 5, HBD 1, PSA 87.41, QED 0.17
Compound (SMILES): COc1cccc(Cn2c(CC(C)(C)C(=O)O)c3c4c(c(OCc5ccc(-c6ccccc6)cn5)ccc42)CC(C)S3)c1
InChIKey: RBBJYTRZLITXEF-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 592.76, ALogP 8.03, HBA 6, HBD 1, PSA 73.58, QED 0.18
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2c1cccs1
InChIKey: HBDDCNMJHZAVIF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 280.4, ALogP 4.35, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): O=C(CCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2)NO
InChIKey: ITBWRPKQCXCWRI-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.34, ALogP 2.06, HBA 5, HBD 4, PSA 106.86, QED 0.43
Compound (SMILES): CSc1ccc(C2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-MUMRKEEXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C(=O)CN[C@](c2ccccc2)([C@H](Oc2ncccn2)C(=O)O)c2ccccc21
InChIKey: AJPNEAQSWFQACP-KNQAVFIVSA-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.43, ALogP 1.82, HBA 6, HBD 2, PSA 104.65, QED 0.67
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
InChIKey: QWCJHSGMANYXCW-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.37, ALogP 2.26, HBA 5, HBD 2, PSA 90.01, QED 0.72
Compound (SMILES): CCC(CC)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)cc1
InChIKey: PHDOKWQXJBJJPU-QGZVFWFLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 405.47, ALogP 3.31, HBA 5, HBD 2, PSA 109.77, QED 0.46
Compound (SMILES): CCc1cc(CC)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)n1
InChIKey: TVTJICVMTXUAKS-BVAGGSTKSA-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 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 460.53, ALogP 2.94, HBA 6, HBD 2, PSA 104.65, QED 0.56
Compound (SMILES): Cc1ccccc1Oc1ccccc1S(=O)(=O)N[C@H](C=O)C(=O)O
InChIKey: CFVLDTBVXROFMY-GFCCVEGCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.36, ALogP 1.72, HBA 5, HBD 2, PSA 109.77, QED 0.58
Compound (SMILES): O=C[C@@H](NS(=O)(=O)c1ccccc1Oc1ccccc1)C(=O)O
InChIKey: YFCXHJCDCADSFC-GFCCVEGCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 335.34, ALogP 1.41, HBA 5, HBD 2, PSA 109.77, QED 0.58
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCCC(=O)O)c3ccccc32)n1
InChIKey: BYBPPGGQNVVISN-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 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 504.54, ALogP 2.67, HBA 7, HBD 3, PSA 141.95, QED 0.4
Compound (SMILES): COc1ccc(CCNCCOc2cc(F)cc3c2OCCC3=O)cc1
InChIKey: NTUCKYNKXAWPFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 4.04 nM (pChEMBL 8.390000343322754)
Descriptors: MW 359.4, ALogP 3.01, HBA 5, HBD 1, PSA 56.79, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3sccc3s2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: SMBRIZZXTVLKIM-NKBKYVEPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of Human Immunodeficiency virus-1 protease
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 675.92, ALogP 4.14, HBA 9, HBD 4, PSA 118.03, QED 0.19
Compound (SMILES): Fc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1
InChIKey: ROKOFZNQCIIJMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK by non-radioactive immunosorbent assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 293.35, ALogP 4.16, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O
InChIKey: JSWZEAMFRNKZNL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 294.36, ALogP 2.41, HBA 3, HBD 1, PSA 53.92, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: GBBNFBBRGBONJW-ACRUOGEOSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 545.64, ALogP 1.97, HBA 6, HBD 6, PSA 192.71, QED 0.22
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: IKSMFLPUCVAYHQ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 672.77, ALogP 7.28, HBA 8, HBD 1, PSA 112.29, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: RIOADUKADKEGOS-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 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 648.68, ALogP 6.46, HBA 8, HBD 1, PSA 112.29, QED 0.21
Compound (SMILES): CCCCCC(=O)NC1CCCc2nc3ccccc3c(N)c21
InChIKey: JUTRHMRTBXPPIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 311.43, ALogP 3.89, HBA 3, HBD 2, PSA 68.01, QED 0.82
Compound (SMILES): CC1(C)Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: LUEKPNDPXYTKPW-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 611.21, ALogP 9.06, HBA 5, HBD 1, PSA 64.35, QED 0.18
Compound (SMILES): CCC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: CMXQSRSGZPVTSH-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 611.21, ALogP 9.06, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CC(C)CC(C/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: XKEOGEXDEKIDNA-NVMNQCDNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu from mouse recombinant PKCalpha expressed in Escherichia coli
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CC)ccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: AEPYFWHKXWJXGU-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 734.71, ALogP 7.43, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: NTNFBPMJUNSHFU-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 729.2, ALogP 7.97, HBA 7, HBD 1, PSA 103.06, QED 0.13
Compound (SMILES): COc1cnc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)nc1
InChIKey: WHEOLVDPGZPPSM-OFNKIYASSA-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 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 434.45, ALogP 1.83, HBA 7, HBD 2, PSA 113.88, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)no1
InChIKey: ANWRKPQVLGBTCG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 351.41, ALogP 5.41, HBA 4, HBD 2, PSA 76.39, QED 0.66
Compound (SMILES): O=C1CCOc2c(OCCNCCCCc3ccc(O)cc3)cc(F)cc21
InChIKey: PANSEUSOFQCKJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 373.42, ALogP 3.49, HBA 5, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2ccc(C)cc32)c(Br)c1OC
InChIKey: YYSJYFVNZQEQDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT 2A in rat stomach fundus
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 415.33, ALogP 4.69, HBA 3, HBD 2, PSA 46.28, QED 0.65
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2ccc(C)cc32)c(Cl)c1OC
InChIKey: NJLHHCITDFZZSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT 2A in rat stomach fundus
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 370.88, ALogP 4.58, HBA 3, HBD 2, PSA 46.28, QED 0.71
Compound (SMILES): O=C(O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: KZEKZKWYENEHMN-JYFHCDHNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 499.57, ALogP 1.74, HBA 5, HBD 4, PSA 127.42, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: OAPDNGRPTWKHJJ-AZGAKELHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 483.57, ALogP 2.21, HBA 4, HBD 3, PSA 107.19, QED 0.45
Compound (SMILES): COc1cccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)c1
InChIKey: DAEZIAWTFXOUTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 387.45, ALogP 3.79, HBA 5, HBD 1, PSA 56.79, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C=O)CCCC(F)(F)F
InChIKey: BVOZKOVKLLYNAM-QMMMGPOBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 269.26, ALogP 2.81, HBA 3, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): CCOc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)cc1
InChIKey: SACUASDNQZLHAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 401.48, ALogP 4.18, HBA 5, HBD 1, PSA 56.79, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C=O)CCC1CCCCC1
InChIKey: NGZWUIBSGQHSBF-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 269.38, ALogP 3.44, HBA 3, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): CCCCC(=O)Nc1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4cc(CC)ccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c1
InChIKey: KHWXAAJKLFETOS-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 nM (pChEMBL 9)
Descriptors: MW 762.76, ALogP 8.21, HBA 8, HBD 2, PSA 132.16, QED 0.11
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: VDUGRCGZQUBARG-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 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 692.62, ALogP 6.48, HBA 8, HBD 2, PSA 132.16, QED 0.16
Compound (SMILES): CC(=O)NC1CCCc2nc3ccccc3c(N)c21
InChIKey: TWNOKUVCEGFLLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase from rat striatal tissue
Measurement: IC50 = 64900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 255.32, ALogP 2.33, HBA 3, HBD 2, PSA 68.01, QED 0.82
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCOc2ccc(Cl)cc2CN1
InChIKey: XJAFWSHUDKSCOF-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 516.43, ALogP 3.26, HBA 7, HBD 3, PSA 97.28, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1SCC(O)Cc1ccc2ccccc2c1C(=O)NC(C)(C)C
InChIKey: DPXOXISAOYTUJS-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.69, ALogP 5.59, HBA 4, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): CCCCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)c1
InChIKey: AUSMSARLDRBCDW-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 617.12, ALogP 6.14, HBA 6, HBD 2, PSA 104.65, QED 0.22
Compound (SMILES): CCCCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)c1
InChIKey: XIKMSNPORKHQQQ-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 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 618.66, ALogP 5.77, HBA 6, HBD 2, PSA 104.65, QED 0.23
Compound (SMILES): O=C(Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2)NO
InChIKey: XCNJRZIVZYXXGV-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 299.28, ALogP 1.28, HBA 5, HBD 4, PSA 106.86, QED 0.42
Compound (SMILES): CCCCOc1ccc(CC(=O)NO)cc1
InChIKey: MXJWRABVEGLYDG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 223.27, ALogP 1.91, HBA 3, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): O=C(CCCN1CCN(CCC2Cc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: AFYKQUVNHCGGNK-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 receptor D1 in rat striatal membrane.
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 414.55, ALogP 3.91, HBA 5, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): Cc1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)cc1
InChIKey: VXGHRVSJKOHFFH-CYBMUJFWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.36, ALogP 1.72, HBA 5, HBD 2, PSA 109.77, QED 0.58
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1cccs1
InChIKey: IKNTVQNKRQLJJJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 338.45, ALogP 4.54, HBA 5, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1
InChIKey: KNOVVMIYEZBYPL-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 429.52, ALogP 0.88, HBA 5, HBD 4, PSA 127.42, QED 0.45
Compound (SMILES): CCCOc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)cc1
InChIKey: SDWLRSYUNGCIFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 415.51, ALogP 4.57, HBA 5, HBD 1, PSA 56.79, QED 0.51
Compound (SMILES): O=C1CCOc2c(OCCNCCCCc3ccccc3)cc(F)cc21
InChIKey: VVDDZQNEZFZTCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 357.43, ALogP 3.78, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCOc2ccc(Cl)cc2CN1
InChIKey: CMWNPSRVBDCXMR-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 502.4, ALogP 2.87, HBA 7, HBD 3, PSA 97.28, QED 0.5
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCCOc3ccccc32)n1
InChIKey: XCDNXPGYLFIOLD-OFNKIYASSA-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 = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 405.45, ALogP 2.85, HBA 6, HBD 2, PSA 93.57, QED 0.67
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CC3CC3)c3ccccc32)n1
InChIKey: QWIJRDPSRHJFIY-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 472.55, ALogP 3.22, HBA 6, HBD 2, PSA 104.65, QED 0.54
Compound (SMILES): O=C(CNC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)N1CCc2ccccc2C1
InChIKey: YESNXCWEVZVRKZ-IWGXEIINSA-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 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 324.47, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COCCOCN1C(=O)CN[C@](c2ccccc2)([C@H](Oc2nc(C)cc(C)n2)C(=O)O)c2ccccc21
InChIKey: WLXMNQFBLVMITG-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 506.56, ALogP 2.43, HBA 8, HBD 2, PSA 123.11, QED 0.4
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
InChIKey: BFGYSIVMWNGAOM-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.35, ALogP 3.16, HBA 5, HBD 3, PSA 111.9, QED 0.48
Compound (SMILES): CCc1nnc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC)s1
InChIKey: KVJQMCNBZWMWMW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.48, ALogP 3.89, HBA 7, HBD 2, PSA 93.21, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: MVUAEZFRJUUYIN-VABKMULXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 565.63, ALogP 1.78, HBA 6, HBD 6, PSA 192.71, QED 0.19
Compound (SMILES): CC#CC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: DHJDFHOSKBYZPS-VIFPVBQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 211.26, ALogP 1.49, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): C/C=C/C[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: RSBUTZZRCGSLFK-CYNONHLPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 213.28, ALogP 2.04, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(C1CCCCC1)C1CCCCC1
InChIKey: UMWNBHBGFUYYTJ-AHKZPQOWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 553.75, ALogP 4.54, HBA 5, HBD 3, PSA 116.42, QED 0.43
Compound (SMILES): C/C=C\C[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: RSBUTZZRCGSLFK-UDIARPCQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 213.28, ALogP 2.04, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: HQYHXZJKRHOYFK-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 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 701.77, ALogP 6.67, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(C3CC3)nc2)cc1
InChIKey: OTUSHXOQDWBQDY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.89, ALogP 4.74, HBA 4, HBD 0, PSA 59.92, QED 0.65
Compound (SMILES): CCc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: WRQFOMMHNDHSPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.88, ALogP 4.43, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): Cc1cncc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: LMVUBDIWWHZROU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2c(Br)c(C)ccc32)cc1OC
InChIKey: KYAIXXKUPQNRDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT 2A in rat stomach fundus
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 415.33, ALogP 4.69, HBA 3, HBD 2, PSA 46.28, QED 0.65
Compound (SMILES): O=C[C@@H](NS(=O)(=O)c1ccccc1-c1ccccc1)C(=O)O
InChIKey: JWXJHUBVKMEHLM-CYBMUJFWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.34, ALogP 1.28, HBA 4, HBD 2, PSA 100.54, QED 0.62
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCCCc3ccccc32)n1
InChIKey: FFTXFLYVZRLOGQ-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 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 403.48, ALogP 3.41, HBA 5, HBD 2, PSA 84.34, QED 0.68
Compound (SMILES): CCOC(=O)c1c(CCC(CC)CC)nc2cc(OC)c(OC)c(OC)c2c1-c1ccc(OC)c(OC)c1
InChIKey: ZIMBPCVXFGLLSJ-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 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 525.64, ALogP 6.49, HBA 8, HBD 0, PSA 85.34, QED 0.23