lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1nc2sc(C)c(C)c2c(=O)o1
InChIKey: ZJAFVMZVKHJWBU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 239.3, ALogP 2.66, HBA 5, HBD 0, PSA 52.33, QED 0.83
Compound (SMILES): CCOc1nc2sc(C)c(C)c2c(=O)o1
InChIKey: KFXDNRNKZVPHCF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 225.27, ALogP 2.27, HBA 5, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): CCOC(=O)c1[nH]c(C=O)cc1C
InChIKey: NJOCLQRXCADRBX-UHFFFAOYSA-N
Target: Histidine biosynthesis bifunctional protein HisB (SINGLE PROTEIN), Escherichia coli O26:H11 str. CFSAN001629
UniProt: P06987
Assay: Inhibition of Escherichia coli imidazoleglycerol phosphate dehydratase using imidazole glycerol phosphate as substrate incubated for 30 min prior to substrate addition measured for 16 min by spectrophotometric analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 181.19, ALogP 1.31, HBA 3, HBD 1, PSA 59.16, QED 0.56
Compound (SMILES): CCOc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: BPYYNTNEBZGWKO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 251.31, ALogP 2.53, HBA 5, HBD 0, PSA 52.33, QED 0.82
Compound (SMILES): CSc1nc2sc(C)c(C)c2c(=O)o1
InChIKey: IUWYHADHVPRDPF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 227.31, ALogP 2.59, HBA 5, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccccc1-c1ccccc1
InChIKey: NCQQBBAXLMVSOY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5 [3H]-) AVP from isolated rat hepatic V1a receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 484.56, ALogP 6.01, HBA 4, HBD 1, PSA 67.23, QED 0.34
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc(F)cc1)CC(=O)C(=O)O
InChIKey: CQKYZZBUZNFHBT-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 315.3, ALogP 2.3, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc(Cl)cc1)CC(=O)C(=O)O
InChIKey: FOSFBOADBRDSKM-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 331.75, ALogP 2.82, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): CCOc1nc2scc(C(C)C)c2c(=O)o1
InChIKey: KNOQJYDLTDPLQU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 239.3, ALogP 2.77, HBA 5, HBD 0, PSA 52.33, QED 0.83
Compound (SMILES): Cc1sc2nc(OCC(C)C)oc(=O)c2c1C
InChIKey: JGEZDBLNWKUNQM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 253.32, ALogP 2.9, HBA 5, HBD 0, PSA 52.33, QED 0.84
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1cc(F)ccc1F
InChIKey: YIGSTWBNRYHWAC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5 [3H]-) AVP from isolated rat hepatic V1a receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 444.44, ALogP 4.62, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)N(c3ccccc3)C2)cc1
InChIKey: YQRPRWFATMATGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.46, ALogP 4.33, HBA 3, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CN(c3ccc(F)cc3)C2=O)cc1
InChIKey: WLWOWZLOWWPDRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.49, ALogP 4.2, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): CCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCCCC2)n1
InChIKey: BXKJJEHNPZBTMN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]oleolyl-CoA and microsomes isolated from the livers of cholesterol fed rats
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 538.83, ALogP 9.21, HBA 5, HBD 1, PSA 75.94, QED 0.22
Compound (SMILES): CCN(CC)C(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: CWALJOVPZNASNJ-ZEQRLZLVSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Binding affinity was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 495.62, ALogP 3.49, HBA 5, HBD 2, PSA 104.81, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2N2CCCC12
InChIKey: GWPNDQCLPKQEPD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 188.23, ALogP 1.61, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIKey: KQXVERRYBYGQJZ-WRPDIKACSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin in monkey plasma at pH 7.7
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 656.87, ALogP 2.52, HBA 8, HBD 7, PSA 191.69, QED 0.13
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C
InChIKey: HWFCKWSICMSWPT-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 773.07, ALogP 4.71, HBA 9, HBD 3, PSA 138.9, QED 0.14
Compound (SMILES): COC(=O)CSc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: VWNNYDTZUQQBBD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 311.38, ALogP 2.39, HBA 7, HBD 0, PSA 69.4, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)N(c3ccccc3)C2)cc1
InChIKey: SLWFGNQOCSTYTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Biochemical index for Prostaglandin G/H synthase 2 measured as, PGE-2 levels in lipopolysaccharide (LPS)-challenged human whole blood
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 407.47, ALogP 4.19, HBA 3, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCCCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: FPPLFRBWLIXLFC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 550.79, ALogP 7.29, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: SECFZHGJDQJKBR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 564.82, ALogP 7.68, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: HNKINIUXSPUALZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 536.76, ALogP 6.9, HBA 3, HBD 2, PSA 61.02, QED 0.21
Compound (SMILES): CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCc1nn[nH]n1)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: DKZVMSFPFHQYJP-VSGBNLITSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 545.55, ALogP 3.49, HBA 10, HBD 2, PSA 141.15, QED 0.3
Compound (SMILES): CCSc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: WCMUBORSIDUZES-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 267.37, ALogP 3.24, HBA 5, HBD 0, PSA 43.1, QED 0.78
Compound (SMILES): CSc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: YFVZFQLKGOVOTB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 253.35, ALogP 2.85, HBA 5, HBD 0, PSA 43.1, QED 0.73
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN1CCOCC1)C(C)C
InChIKey: GCPIUJCDMVUVPY-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 786.11, ALogP 4.67, HBA 9, HBD 4, PSA 141.7, QED 0.09
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3cccc(C)c3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
InChIKey: SOUGXVWDFHCYJK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Cholecystokinin-8 binding to Cholecystokinin type B receptor of guinea pig cerebral cortical membranes
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 581.69, ALogP 5.42, HBA 4, HBD 2, PSA 94.11, QED 0.42
Compound (SMILES): Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(Cl)c1)N=C2c1ccccc1F
InChIKey: XGNSCLPBNHJBDO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Cholecystokinin-8 binding to Cholecystokinin type B receptor of guinea pig cerebral cortical membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 602.11, ALogP 5.77, HBA 4, HBD 2, PSA 94.11, QED 0.39
Compound (SMILES): Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(Br)c1)N=C2c1ccccc1F
InChIKey: ODWPMVMBQIAKRA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Cholecystokinin-8 binding to Cholecystokinin type B receptor of guinea pig cerebral cortical membranes
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 646.56, ALogP 5.88, HBA 4, HBD 2, PSA 94.11, QED 0.36
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccccc1Cl
InChIKey: PNKAHHOPMVBWPR-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 447.76, ALogP 6.06, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccc(OC(F)(F)F)cc1
InChIKey: YFLSKYOIMHZIRS-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.31, ALogP 6.3, HBA 3, HBD 2, PSA 58.56, QED 0.42
Compound (SMILES): CCOc1ccc2c(c1)[C@H](c1cc(OC)c(OC)c(OC)c1OCC(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: OMYYOJQBOHJVSD-KAYWLYCHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 581.57, ALogP 3.88, HBA 10, HBD 2, PSA 142.45, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2c(C(O)(C(F)(F)F)C(F)(F)F)ccc3ccccc23)cc1
InChIKey: MMGFUZDMDRFXTM-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 443.34, ALogP 5.41, HBA 3, HBD 2, PSA 58.56, QED 0.53
Compound (SMILES): CCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIKey: JFFFWDJPJJEHDO-NDEPHWFRSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 549.68, ALogP 6.36, HBA 6, HBD 2, PSA 102.04, QED 0.2
Compound (SMILES): CCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)OC)cc1
InChIKey: WNAPGRJNFOIIOH-LJAQVGFWSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 563.7, ALogP 6.45, HBA 7, HBD 1, PSA 91.04, QED 0.19
Compound (SMILES): CCCCc1nc2c(C)cccc2n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIKey: OCUKDZGOFYXWOT-LJAQVGFWSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 534.66, ALogP 6.66, HBA 5, HBD 2, PSA 89.15, QED 0.2
Compound (SMILES): CCCCc1nc(-n2cccc2)c(C(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIKey: GLOSNRHUTKBLFC-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 579.66, ALogP 5.69, HBA 7, HBD 3, PSA 131.38, QED 0.16
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N1CCCN(C)CC1)C(C)C
InChIKey: RUGHFXHNZVGBJM-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 757.07, ALogP 5.43, HBA 8, HBD 2, PSA 120.88, QED 0.17
Compound (SMILES): O=C(O)C(CCN1C(=O)c2cc3ccccc3cc2C1=O)CC1(C(=O)NCCN2CCOCC2)CCCCC1
InChIKey: CQVBBFZRWCKZHN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 535.64, ALogP 3.32, HBA 6, HBD 2, PSA 116.25, QED 0.45
Compound (SMILES): CC(C)S(=O)(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: GIVSZGXJNKGHCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.39, ALogP 2.9, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): C#CC[C@@H](N)C(=O)O
InChIKey: DGYHPLMPMRKMPD-SCSAIBSYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: CSE In Vitro Assay: Test compounds (from DMSO stock solutions) were added to (final concentrations) 20 ug/ml enzyme solution (human, mouse or rat recombinant CSE) plus 50 uM PLP in assay buffer (100 mM potassium phosphate pH 7.6) in 96 well plates in total volume of 190 ul. Plates were incubated for 30 minutes at room temperature before the addition of 10 ul of 200 mM (20× final in assay buffer) DL-Homocysteine substrate to each well. Plates were incubated at 37° C. for 3 hours. 50 ul 20 mM DMPDA in 7.2N HCl was added to each well followed by 50 ul 30 mM FeCl3 in 1.2N HCl. Plates were incubated for 10 minutes with shaking at room temperature and then absorbance at 671 nm read in Promega GloMax microplate reader.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 113.12, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): O=C(c1ccccc1)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: XTVGVJYZJSLBHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.36, ALogP 4, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CCCCC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: GHFCLDOTGDMEKT-LJADHVKFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 710.96, ALogP 5.11, HBA 7, HBD 6, PSA 174.54, QED 0.12
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCN(C)C)C(C)C
InChIKey: NFLVODFJRVXRRV-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 746.05, ALogP 4.88, HBA 9, HBD 4, PSA 141.7, QED 0.12
Compound (SMILES): CCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1OCc1nn[nH]n1)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: DKZVMSFPFHQYJP-IZLXSDGUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.55, ALogP 3.49, HBA 10, HBD 2, PSA 141.15, QED 0.3
Compound (SMILES): CCCCCCCCCCCCn1nnc(N(CCCCCCC)C(=O)Nc2c(OC)cc(OC)cc2OC)n1
InChIKey: OSIVRVBHAFDGOZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Liver Acyl coenzyme A:cholesterol acyltransferase inhibitory activity was determined in vitro using [1-14C]oleolyl-CoA and microsomes isolated from the livers of cholesterol fed rats
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 560.78, ALogP 7.63, HBA 8, HBD 1, PSA 103.63, QED 0.15
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC[N+]1([O-])CCOCC1)C(C)C
InChIKey: NAPFNQVXEMRWMJ-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 803.09, ALogP 5.11, HBA 9, HBD 3, PSA 158.72, QED 0.06
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCn1ccnc1)C(C)C
InChIKey: YVBYQUBEKLSQSW-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 767.07, ALogP 5.24, HBA 9, HBD 4, PSA 147.05, QED 0.08
Compound (SMILES): C#CC[C@H](N)C(=O)O
InChIKey: DGYHPLMPMRKMPD-BYPYZUCNSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: CSE In Vitro Assay: Test compounds (from DMSO stock solutions) were added to (final concentrations) 20 ug/ml enzyme solution (human, mouse or rat recombinant CSE) plus 50 uM PLP in assay buffer (100 mM potassium phosphate pH 7.6) in 96 well plates in total volume of 190 ul. Plates were incubated for 30 minutes at room temperature before the addition of 10 ul of 200 mM (20× final in assay buffer) DL-Homocysteine substrate to each well. Plates were incubated at 37° C. for 3 hours. 50 ul 20 mM DMPDA in 7.2N HCl was added to each well followed by 50 ul 30 mM FeCl3 in 1.2N HCl. Plates were incubated for 10 minutes with shaking at room temperature and then absorbance at 671 nm read in Promega GloMax microplate reader.
Measurement: IC50 < 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 113.12, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NS(C)(=O)=O)C(C)C
InChIKey: MYFOCTHUUISVJA-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 709.99, ALogP 4.56, HBA 8, HBD 3, PSA 143.5, QED 0.16
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](N)C(C)C
InChIKey: KFNQOAHGORLHKC-LJADHVKFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 631.9, ALogP 4.97, HBA 7, HBD 3, PSA 123.35, QED 0.18
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCc1ccccn1)C(C)C
InChIKey: SECKIHGGZQDWLE-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 781.05, ALogP 6.38, HBA 9, HBD 3, PSA 148.55, QED 0.11
Compound (SMILES): CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCC(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: IJOSJBQROXKMOT-VSGBNLITSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 521.52, ALogP 3.87, HBA 8, HBD 2, PSA 123.99, QED 0.41
Compound (SMILES): O=C(O)C(CCN1C(=O)c2cc3ccccc3cc2C1=O)CC1(C(=O)NCc2ccccc2)CCCCC1
InChIKey: PZVUUGVWSTZNBB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 512.61, ALogP 5.18, HBA 4, HBD 2, PSA 103.78, QED 0.38
Compound (SMILES): CCS(=O)(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: PDYPVKDXXRYGPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.37, ALogP 2.51, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCC(=O)O)N(C(=O)C(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: IRLDCHQLFYENIF-CLJLJLNGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 535.51, ALogP 3.39, HBA 8, HBD 2, PSA 141.06, QED 0.41
Compound (SMILES): N[C@H](CCl)C(=O)O
InChIKey: ASBJGPTTYPEMLP-UWTATZPHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 123.54, ALogP -0.36, HBA 2, HBD 2, PSA 63.32, QED 0.49
Compound (SMILES): CC(C)C(I)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIKey: WBGGDMQSCCCVLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration for 50% inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.25, ALogP 4.58, HBA 2, HBD 1, PSA 32.34, QED 0.3
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccc(Cl)cc1
InChIKey: WTTVVKWEIRRULU-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 447.76, ALogP 6.06, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccc(F)cc1
InChIKey: SORBRPHLFXAGON-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.31, ALogP 5.54, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): Cc1c(C=O)[nH]c(C=O)c1C
InChIKey: OBJSCIPKJZMQMD-UHFFFAOYSA-N
Target: Histidine biosynthesis bifunctional protein HisB (SINGLE PROTEIN), Escherichia coli O26:H11 str. CFSAN001629
UniProt: P06987
Assay: Inhibition of Escherichia coli imidazoleglycerol phosphate dehydratase using imidazole glycerol phosphate as substrate incubated for 30 min prior to substrate addition measured for 16 min by spectrophotometric analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 151.16, ALogP 1.26, HBA 2, HBD 1, PSA 49.93, QED 0.65
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCCN(C)C)C(C)C
InChIKey: OKGWEDTXLAFHHQ-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 761.06, ALogP 5.69, HBA 9, HBD 3, PSA 138.9, QED 0.09
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2)C3=O)CC1
InChIKey: HGFLDVQTDYSNRS-BOPFTXTBSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin B activated Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.4, ALogP 3.52, HBA 5, HBD 2, PSA 70, QED 0.81
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cc2ccccc2s1
InChIKey: OUWXFDFRZJGRRH-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.41, ALogP 6.62, HBA 3, HBD 2, PSA 49.33, QED 0.33
Compound (SMILES): CCC(CC1(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)NC)CCCCC1)C(=O)O
InChIKey: PWXIZQFLNHSFIK-NNBQYGFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.53, ALogP 2.92, HBA 4, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: QEYNQJBCFCUMCK-KAYWLYCHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 461.51, ALogP 4.79, HBA 6, HBD 1, PSA 77.46, QED 0.52
Compound (SMILES): CCOc1ccc2c(c1)[C@H](c1ccc(OC)c(OC)c1OCC(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: AEBFVYQCTDATBZ-SXOMAYOGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 551.55, ALogP 3.87, HBA 9, HBD 2, PSA 133.22, QED 0.36
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-OBNAOPLASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration against human Melanocortin 1 receptor (hMC1R)
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1095.28
Compound (SMILES): CN1CCN(c2cc(-c3ccccn3)nc3ccccc23)CC1
InChIKey: XYSNLULENDDWAK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 304.4, ALogP 3.05, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): O=C(N[C@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1
InChIKey: WKJDXKWFGJWGAS-XMMPIXPASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Cholecystokinin-8 binding to Cholecystokinin type B receptor of guinea pig cerebral cortical membranes
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 438.46, ALogP 3.8, HBA 3, HBD 2, PSA 77.56, QED 0.51
Compound (SMILES): CC(C)Nc1nc2sccc2c(=O)o1
InChIKey: MSGVUZLZWOKYJX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 210.26, ALogP 2.07, HBA 5, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): Cc1sc2nc(NC(C)C)oc(=O)c2c1C
InChIKey: MJQHQQKZXCQQQS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 238.31, ALogP 2.69, HBA 5, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): O=Cc1[nH]c(C(=O)OCc2ccccc2)c(Cc2ccccc2)c1Cc1ccccc1
InChIKey: YMNXQSFLXVQYBZ-UHFFFAOYSA-N
Target: Histidine biosynthesis bifunctional protein HisB (SINGLE PROTEIN), Escherichia coli O26:H11 str. CFSAN001629
UniProt: P06987
Assay: Inhibition of Escherichia coli imidazoleglycerol phosphate dehydratase using imidazole glycerol phosphate as substrate incubated for 30 min prior to substrate addition measured for 16 min by spectrophotometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.49, ALogP 5.37, HBA 3, HBD 1, PSA 59.16, QED 0.31
Compound (SMILES): CCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1C
InChIKey: WPKKEQCPXUTCDZ-UHFFFAOYSA-N
Target: Histidine biosynthesis bifunctional protein HisB (SINGLE PROTEIN), Escherichia coli O26:H11 str. CFSAN001629
UniProt: P06987
Assay: Inhibition of Escherichia coli imidazoleglycerol phosphate dehydratase using imidazole glycerol phosphate as substrate incubated for 30 min prior to substrate addition measured for 16 min by spectrophotometric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 253.25, ALogP 1.49, HBA 5, HBD 1, PSA 85.46, QED 0.63
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccccc1
InChIKey: IHBHLIHHUAHVAF-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 413.32, ALogP 5.4, HBA 2, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2Cl)C3=O)CC1
InChIKey: BXCQAEHFWJFGAT-YVLHZVERSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin B activated Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.85, ALogP 4.18, HBA 5, HBD 2, PSA 70, QED 0.76
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc(S(N)(=O)=O)cc2)C3=O)CC1
InChIKey: GOWOIXBMOFKIQJ-YVLHZVERSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin B activated Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.48, ALogP 2.17, HBA 7, HBD 3, PSA 130.16, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(OC(=O)NN2CCc3ccccc3C2)cc1
InChIKey: IDMNLAYMNLOJLR-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.45, ALogP 4.1, HBA 5, HBD 2, PSA 79.9, QED 0.83
Compound (SMILES): C=CCN1CCN(/C(=N\c2ccccc2Cl)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: JQSHOKDBXPSCMM-PNHLSOANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 439, ALogP 4.7, HBA 3, HBD 0, PSA 39.15, QED 0.36
Compound (SMILES): C=CCN1CCN(/C(=N\c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: MGYOMHQXYCGMCP-LCUIJRPUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 404.56, ALogP 4.05, HBA 3, HBD 0, PSA 39.15, QED 0.4
Compound (SMILES): CCCN1CCN(/C(=N\c2cccc(Cl)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: XBHQEKCYPMBRCT-PNHLSOANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane.
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 441.02, ALogP 4.93, HBA 3, HBD 0, PSA 39.15, QED 0.45
Compound (SMILES): O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccc(Br)cc1
InChIKey: ACXPVVYEQNNZBX-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 492.21, ALogP 6.17, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): CSc1cccc(NC(=O)NC2N=C(c3ccccc3F)c3cccc(C)c3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
InChIKey: QNMTZUPOXOWWHH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Cholecystokinin-8 binding to Cholecystokinin type B receptor of guinea pig cerebral cortical membranes
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 613.76, ALogP 5.84, HBA 5, HBD 2, PSA 94.11, QED 0.34
Compound (SMILES): CC(C)Nc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: LPEJWKTWRFIRAS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 264.35, ALogP 2.95, HBA 5, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CC1Cc2ccccc2CN1NC(=O)Oc1ccc(Cl)cc1
InChIKey: XVUYQSKVQHAPSJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 316.79, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: QAANZVLFRHSOOU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.02, ALogP 5.55, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CC(C)OC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: XSSONDGRICYENW-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 395.3, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): O=C(NN1CCOCC1)Oc1ccc(Cl)cc1
InChIKey: CJKVBAQMCNYASH-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 256.69, ALogP 1.68, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): O=C(NN1CCCCC1)Oc1ccc(Cl)cc1
InChIKey: XSMSBOQKEHISJT-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 254.72, ALogP 2.83, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1OCC(=O)O)N(C(=O)C(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: IRLDCHQLFYENIF-FTJBHMTQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.51, ALogP 3.39, HBA 8, HBD 2, PSA 141.06, QED 0.41
Compound (SMILES): O=C(NN1CCc2ccccc2C1)Oc1ccc(Cl)cc1
InChIKey: WEXVNYXVEKRXAG-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 302.76, ALogP 3.4, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2cccs2)n2cccc2)cc1
InChIKey: FUKJLFAEUAUNJO-NRFANRHFSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 511.05, ALogP 5.91, HBA 6, HBD 2, PSA 89.15, QED 0.26
Compound (SMILES): COC(=O)CSc1nc2sc(C)c(C)c2c(=O)o1
InChIKey: TZWXOUDLZLPWIP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Steady state inhibition constant for Human Leukocyte Elastase inhibition
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 285.35, ALogP 2.13, HBA 7, HBD 0, PSA 69.4, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIKey: ZMFJOSFCIPKJCH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 225.24, ALogP 1.59, HBA 4, HBD 1, PSA 68.39, QED 0.79
Compound (SMILES): O=P(O)(O)CC(O)Cn1cncn1
InChIKey: ZXKJPBBOMRHTCH-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 207.13, ALogP -1.18, HBA 5, HBD 3, PSA 108.47, QED 0.54
Compound (SMILES): O=C(Cc1ccc(OC(=O)NN2CCOCC2)cc1)OCc1ccccc1
InChIKey: IZCYYNSKMIJEPV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.41, ALogP 2.31, HBA 6, HBD 1, PSA 77.1, QED 0.79
Compound (SMILES): CCOc1ccc2c(c1)[C@H](c1cc(OC)c(OC)c(OC)c1)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: JBMMQCZBDFDLEC-SXOMAYOGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 507.54, ALogP 4.42, HBA 8, HBD 1, PSA 95.92, QED 0.45
Compound (SMILES): O=C(NN1CCc2ccccc2C1)Oc1ccc(Cc2ccccc2)cc1
InChIKey: HAJCLASHJZNQGN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 358.44, ALogP 4.34, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: LZGACSIEPSVAQK-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 351.25, ALogP 4.11, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): CCOc1ccc2c(c1)[C@@H](c1cc(OC)c(OC)c(OC)c1)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: JBMMQCZBDFDLEC-KAYWLYCHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 507.54, ALogP 4.42, HBA 8, HBD 1, PSA 95.92, QED 0.45
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](O)/C=C/C1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: VGRCPALIWBYEPM-DNAHJEAESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity against Thromboxane A2 receptor in guinea pig trachea in the presence of 9,11-azo-PGH2
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.52, ALogP 4.7, HBA 3, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): COc1ccccc1OC(=O)NN1CCc2ccccc2C1
InChIKey: BXFMFAKZYJKRRY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 298.34, ALogP 2.76, HBA 4, HBD 1, PSA 50.8, QED 0.95
Compound (SMILES): CCOc1ccc2c(c1)[C@H](c1cccc(OC)c1OCC(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIKey: PBTQECKJFWIROQ-SXOMAYOGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant human Endothelin A receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 521.52, ALogP 3.87, HBA 8, HBD 2, PSA 123.99, QED 0.41
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCN1CCOCC1)C(C)C
InChIKey: WHSOTIMNSQAVOJ-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 789.07, ALogP 5.07, HBA 10, HBD 3, PSA 148.13, QED 0.13
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCN1CCCC1)C(C)C
InChIKey: JPETZYJYAGYUKG-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 773.07, ALogP 5.84, HBA 9, HBD 3, PSA 138.9, QED 0.12
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](NC(=O)OCCN(C)C)C(C)C
InChIKey: ZWBSQWCLSYAPRE-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro activity against human renin (pH 6.0)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 747.03, ALogP 5.3, HBA 9, HBD 3, PSA 138.9, QED 0.13
Compound (SMILES): C[C@@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: QDSWNDMHSBZXKX-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from cytosolic Androgen receptor derived from Sprague-Dawley rat prostate in presence of triamcinolone by competitive binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 371.11, ALogP 2.7, HBA 4, HBD 2, PSA 92.47, QED 0.48
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2ccc(C(=O)OCC)c2)cc1
InChIKey: VESYSDVDQKWOBT-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 591.11, ALogP 5.96, HBA 7, HBD 2, PSA 115.45, QED 0.18
Compound (SMILES): Cc1c(Oc2cccc(-c3ccccc3)c2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: UPCCRHLNXTXCBE-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 373.38, ALogP 5.84, HBA 3, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): Cc1c(Nc2ccccc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: ACHKFBFBVBODIP-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 296.3, ALogP 4.12, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)C13CCC(C)(C(=O)O1)C3(C)C)CC2
InChIKey: GYBKEYUKEQTTKB-LFSSYFFGSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 553.68, ALogP 4.69, HBA 8, HBD 1, PSA 100.16, QED 0.41