lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(-c4cccs4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: MKKWTJYIBQUDHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 475.59, ALogP 5.62, HBA 5, HBD 1, PSA 63.99, QED 0.41
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cc(-c4cccs4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: MKKWTJYIBQUDHS-VVOJOOEHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 475.59, ALogP 5.62, HBA 5, HBD 1, PSA 63.99, QED 0.41
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4cccs4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: MKKWTJYIBQUDHS-LMTLIKQPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 475.59, ALogP 5.62, HBA 5, HBD 1, PSA 63.99, QED 0.41
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(-c4ccc(F)cc4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: GFBJGKXEZXIOQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 487.55, ALogP 5.7, HBA 4, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: GMRANXCAUYRGNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 459.52, ALogP 5.15, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: GMRANXCAUYRGNO-VVOJOOEHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 459.52, ALogP 5.15, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: GMRANXCAUYRGNO-LMTLIKQPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 459.52, ALogP 5.15, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): COc1ccc(-c2cnc3c(c2)cc(C(=O)NC2CCC(C)CC2)c(=O)n3CCN2CCOCC2)cc1
InChIKey: KATATUKOZWWQRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 504.63, ALogP 3.71, HBA 7, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(-c4cccs4)cnc3n(CCN3CCOCC3)c2=O)CC1
InChIKey: CTTQTSDKGFSVKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 480.63, ALogP 3.77, HBA 7, HBD 1, PSA 76.46, QED 0.58
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(-c4ccc(F)cc4)cnc3n(CCN3CCOCC3)c2=O)CC1
InChIKey: BMQLARNYHLEGGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 492.6, ALogP 3.84, HBA 6, HBD 1, PSA 76.46, QED 0.57
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(-c4ccco4)cnc3n(CCN3CCOCC3)c2=O)CC1
InChIKey: VRIXWKFEHIPSIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 464.57, ALogP 3.3, HBA 7, HBD 1, PSA 89.6, QED 0.6
Compound (SMILES): C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12
InChIKey: MPMKMQHJHDHPBE-RUZDIDTESA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against FFA2 receptor in human whole blood assessed as inhibition of sodium acetate-induced CD11b[AE] expression by flow cytometry
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 485.01, ALogP 5.05, HBA 4, HBD 1, PSA 77.92, QED 0.48
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccc(F)cc1
InChIKey: PAFOLWROQXCEBS-SMDDNHRTSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 309.34, ALogP 2.58, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCl
InChIKey: DEVCGVPOPQRLIR-NKWVEPMBSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 235.67, ALogP 1.05, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): CCCCC1(OC(=O)N[C@H]2C(=O)O[C@H]2C)COC1
InChIKey: DEYJKJWQUSDANQ-DTWKUNHWSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 257.29, ALogP 0.99, HBA 5, HBD 1, PSA 73.86, QED 0.74
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1(CCCCc2ccccc2)COC1
InChIKey: IDAKSOJOLRLRBX-DZGCQCFKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 333.38, ALogP 2.21, HBA 5, HBD 1, PSA 73.86, QED 0.61
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCC(C)(C)CCc1ccccc1
InChIKey: BNISXMVXUNNFDM-GXTWGEPZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 305.37, ALogP 2.69, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCC1CCCCC1
InChIKey: QEPPAKHKNZHDCV-WCQYABFASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 283.37, ALogP 2.78, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1CCCCC1
InChIKey: TVCFPQIDVAAYDG-IONNQARKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 227.26, ALogP 1.36, HBA 4, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCCCc1ccccc1
InChIKey: QUJMLARDPJOTKV-GOEBONIOSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 319.4, ALogP 3.22, HBA 4, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): Cc1ccc(CCOC(=O)N[C@H]2C(=O)O[C@H]2C)cc1
InChIKey: VLRVKKJHOTXLFJ-CMPLNLGQSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 263.29, ALogP 1.58, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCC#Cc1ccccc1
InChIKey: BTEZFOUZQQQYTM-CMPLNLGQSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 259.26, ALogP 1.08, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CNc1ccccc1-c1nc(C(=O)OC)cs1
InChIKey: GADWTAUYJRJWRT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive inhibition of recombinant human MAO-A using varying levels of kynuramine substrate after 5 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 248.31, ALogP 2.64, HBA 5, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: IJGQFZYYEHCCIZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 assessed as inhibition of menthol induced Ca2+ influx by cell-based assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 554.85, ALogP 5.75, HBA 5, HBD 1, PSA 96.8, QED 0.37
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: WECUMEJQVKOERZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 assessed as inhibition of menthol induced Ca2+ influx by cell-based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 488.85, ALogP 4.99, HBA 4, HBD 1, PSA 87.57, QED 0.49
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc3ccoc3c2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: IBAFYLAYVWMYGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 assessed as inhibition of menthol induced Ca2+ influx by cell-based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 510.88, ALogP 5.59, HBA 5, HBD 1, PSA 100.71, QED 0.36
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ncc(Cl)cc2Cl)cc1
InChIKey: CMSUMMIXTLRWFY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 assessed as inhibition of menthol induced Ca2+ influx by cell-based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 505.3, ALogP 5.5, HBA 4, HBD 1, PSA 87.57, QED 0.48
Compound (SMILES): Cc1c(N(Cc2ccc(C(F)(F)F)c(F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIKey: MRMGLSYPKLTVCT-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Functional Assay: The functional activity of compounds of the formula (I) was determined by measuring changes in intracellular calcium concentration using a Ca2+-sensitive fluorescent dye. The changes in fluorescent signal were monitored by a fluorescence plate reader, either a FLIPR (Molecular Devices) or FDSS (Hamamatsu). Increases in intracellular Ca2+ concentration were readily detected upon activation with icilin.At 24 hrs prior to assay, HEK293 cells stably expressing canine TRPM8 were seeded in culture medium in black wall, clear-base poly-D-lysine coated 384-well plates (BD Biosciences, NJ, USA) and grown overnight in 5% CO2 at 37° C. On assay day, growth media was removed and cells were loaded with Calcium 3 Dye (Molecular Devices) for 35 min at 37° C., under 5% CO2 and then for 25 min at room temperature and atmosphere. Subsequently, cells were tested for agonist-induced increases in intracellular Ca2+ levels using FLIPR or FDSS. Cells were challenged with a compound of the Formula (I) (at varying concentrations) and intracellular Ca2+ was measured for 5 min prior to the addition of icilin to all wells to achieve a final concentration that produces approximately an 80% maximal response. EC50 or IC50 values for compounds of the present invention were determined from eight-point dose-response studies.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 523.53, ALogP 6.46, HBA 4, HBD 1, PSA 74.68, QED 0.29
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)C1=O
InChIKey: ABOIZKMFUAANLN-FDDCHVKYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 420.6, ALogP 4.12, HBA 4, HBD 2, PSA 85.73, QED 0.7
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1=O
InChIKey: ABOIZKMFUAANLN-WZONZLPQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 420.6, ALogP 4.12, HBA 4, HBD 2, PSA 85.73, QED 0.7
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@@H]2CCCNC2)C1=O
InChIKey: SBFPKNQJSOXSGJ-MAUKXSAKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 320.48, ALogP 2.47, HBA 3, HBD 3, PSA 68.22, QED 0.73
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCCNC2)C1=O
InChIKey: SBFPKNQJSOXSGJ-CRAIPNDOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 320.48, ALogP 2.47, HBA 3, HBD 3, PSA 68.22, QED 0.73
Compound (SMILES): CCCCCN1CCC[C@H](C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)C1
InChIKey: AUMPRTPXAKYVDQ-NFBKMPQASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 390.62, ALogP 4.37, HBA 3, HBD 2, PSA 59.43, QED 0.57
Compound (SMILES): CCCNC(=O)N1CCC[C@H](C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)C1
InChIKey: CHOMXJPJPQZWET-XMSQKQJNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 405.59, ALogP 3.3, HBA 3, HBD 3, PSA 88.53, QED 0.61
Compound (SMILES): CCCCS(=O)(=O)N1CCC[C@H](C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)C1
InChIKey: ZHKOWSNDDCOBHT-DENIHFKCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.65, ALogP 3.31, HBA 4, HBD 2, PSA 93.57, QED 0.58
Compound (SMILES): CCCCC(=O)N1CCC[C@H](C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)C1
InChIKey: WHBVQJZRIGLEOT-AUSIDOKSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 404.6, ALogP 3.9, HBA 3, HBD 2, PSA 76.5, QED 0.64
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)cc1
InChIKey: AFITUONLJCEZNL-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 295.36, ALogP 3.76, HBA 3, HBD 1, PSA 49.66, QED 0.86
Compound (SMILES): CC(=O)c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: BKMOEJZMDGLWQN-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 321.4, ALogP 4.26, HBA 3, HBD 0, PSA 46.5, QED 0.63
Compound (SMILES): COC(=O)c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: AZLNFANHCDTUAJ-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.4, ALogP 3.84, HBA 4, HBD 0, PSA 55.73, QED 0.63
Compound (SMILES): COC(=O)/C=C/c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: QQJYJVZBMJQJJP-KTYKIUSQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 363.44, ALogP 4.24, HBA 4, HBD 0, PSA 55.73, QED 0.6
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(C(=O)O)cc3)S2)cc1
InChIKey: CGIUOSPARHYYCM-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 323.37, ALogP 3.75, HBA 3, HBD 1, PSA 66.73, QED 0.87
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(N)cc3)S2)cc1
InChIKey: UYZVZVJQSGBJEJ-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 294.38, ALogP 3.64, HBA 3, HBD 1, PSA 55.45, QED 0.68
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3cccc(S(N)(=O)=O)c3)S2)cc1
InChIKey: KMHMLDFWOJBOPC-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 358.44, ALogP 2.7, HBA 4, HBD 1, PSA 89.59, QED 0.85
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(S(C)(=O)=O)cc3)S2)cc1
InChIKey: ASRVXPYEGBBNRK-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 357.46, ALogP 3.46, HBA 4, HBD 0, PSA 63.57, QED 0.79
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3)S2)cc1
InChIKey: LAPQGKYQFVCTRH-RGEXLXHISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 364.47, ALogP 3.89, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(OCCN4CCOCC4)cc3)S2)cc1
InChIKey: HRVOYRKVVBFXSX-PGMHBOJBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 408.52, ALogP 3.77, HBA 5, HBD 0, PSA 51.13, QED 0.68
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)S2)cc1
InChIKey: GFCXIAXFJQKFIH-ZHZULCJRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 422.51, ALogP 3.29, HBA 5, HBD 0, PSA 68.2, QED 0.69
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(OC(=O)N4CCOCC4)cc3)S2)cc1
InChIKey: VUHNMFZQHQUXPV-RGEXLXHISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 408.48, ALogP 3.89, HBA 5, HBD 0, PSA 68.2, QED 0.72
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccncc3)S2)cc1
InChIKey: HTYBVRLQKJWKJS-UVTDQMKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 280.35, ALogP 3.45, HBA 3, HBD 0, PSA 42.32, QED 0.79
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3cccnc3)S2)cc1
InChIKey: GSRJEDXTENIVIZ-ZROIWOOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 280.35, ALogP 3.45, HBA 3, HBD 0, PSA 42.32, QED 0.79
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc[nH]3)S2)cc1
InChIKey: RHIMARAEDAPDSR-LCYFTJDESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 268.34, ALogP 3.38, HBA 2, HBD 1, PSA 45.22, QED 0.85
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3c[nH]c4ccccc34)S2)cc1
InChIKey: KSDKHWQGRAPYGV-YVLHZVERSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 318.4, ALogP 4.54, HBA 2, HBD 1, PSA 45.22, QED 0.71
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3cccs3)S2)cc1
InChIKey: VQTFUJSYXYRASE-LCYFTJDESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 285.39, ALogP 4.12, HBA 3, HBD 0, PSA 29.43, QED 0.78
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ncc[nH]3)S2)cc1
InChIKey: HVBIMCPPRSCAND-FLIBITNWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 269.33, ALogP 2.78, HBA 3, HBD 1, PSA 58.11, QED 0.85
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3[nH]cnc3C)S2)cc1
InChIKey: TYZLRTWQIUPZPF-QPEQYQDCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 14890 nM (pChEMBL 4.829999923706055)
Descriptors: MW 283.36, ALogP 3.09, HBA 3, HBD 1, PSA 58.11, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\SC(c3cccnc3)=NC2=O)cc1
InChIKey: HAPSPMBYAYCUKQ-ZROIWOOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 296.35, ALogP 3.15, HBA 4, HBD 0, PSA 51.55, QED 0.82
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccncc3)=NC2=O)cc1
InChIKey: DLONHLKKMZUTMA-UVTDQMKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.35, ALogP 3.15, HBA 4, HBD 0, PSA 51.55, QED 0.82
Compound (SMILES): COc1ccc(/C=C2\SC(c3cnccn3)=NC2=O)cc1
InChIKey: NZYRUZWTAXQKNI-JYRVWZFOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 297.34, ALogP 2.55, HBA 5, HBD 0, PSA 64.44, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc[n+](C)c3)=NC2=O)cc1.[I-]
InChIKey: LTBVCEJVGAZTPU-AZJSCORLSA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.39, ALogP 2.58, HBA 3, HBD 0, PSA 42.54, QED 0.65
Compound (SMILES): COc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1
InChIKey: JGOTVAXIWAWIIS-LFIBNONCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.33, ALogP 3.98, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\C=C(c3ccc(C)cc3)NC2=O)cc1
InChIKey: QXIRRPVQXYHRIQ-LFIBNONCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 10280 nM (pChEMBL 4.989999771118164)
Descriptors: MW 291.35, ALogP 3.56, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1ccc(/C=C2\N=C(c3ccc(C)cc3)NC2=O)cc1
InChIKey: FENKRCYGOGCBDE-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 292.34, ALogP 2.92, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): COc1ccc(/C=C2\OC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: BMMSXNQFZPRSAD-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 293.32, ALogP 3.35, HBA 3, HBD 0, PSA 47.89, QED 0.82
Compound (SMILES): COc1ccc(/N=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: YLVUWNDSFGUTBU-ZCXUNETKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 310.38, ALogP 3.75, HBA 4, HBD 0, PSA 51.02, QED 0.87
Compound (SMILES): COc1ccc(NC2(OC)SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: VZHUZWPVVYOYQG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.42, ALogP 3.44, HBA 5, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): COc1ccc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc1
InChIKey: BNMPPCXFOXHNKI-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 324.41, ALogP 3.9, HBA 4, HBD 1, PSA 50.69, QED 0.87
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: QDBYNJYDFDPHLN-LFIBNONCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.46, ALogP 4.41, HBA 4, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C)cc3)N(C)C2=O)cc1
InChIKey: XJNGIZBUDFODGB-ATVHPVEESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 325.43, ALogP 4.25, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccc(C(=C2SC(c3ccc(C)cc3)=NC2=O)c2ccc(OC)cc2)cc1
InChIKey: ZIQSKODUTZWAIV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 415.51, ALogP 5.49, HBA 4, HBD 0, PSA 47.89, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: NVNYEYCADLDCCB-ONCSWLTESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.43, ALogP 4.62, HBA 3, HBD 0, PSA 38.66, QED 0.77
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/C34CC5CC(CC(C5)C3)C4)S2)cc1
InChIKey: YTDGFNFTKLQXLO-PDGQHHTCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 337.49, ALogP 5.12, HBA 2, HBD 0, PSA 29.43, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(O)c(C=C3CCCCC3)s2)cc1
InChIKey: NTTQIJYMEATCRH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.41, ALogP 5.17, HBA 3, HBD 1, PSA 33.12, QED 0.83
Compound (SMILES): COC1CCC(=Cc2sc(-c3ccc(C)cc3)nc2O)CC1
InChIKey: UKMCUJVLUCRCMS-QBFSEMIESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 315.44, ALogP 4.8, HBA 4, HBD 1, PSA 42.35, QED 0.88
Compound (SMILES): COc1ccc(Cc2sc(-c3ccc(C)cc3)nc2O)cc1
InChIKey: DBOWHLIKKWWFLA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 311.41, ALogP 4.42, HBA 4, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): COc1ccc(-c2sc(-c3ccc(C)cc3)nc2O)cc1
InChIKey: UTTPBILEZSRFJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 297.38, ALogP 4.5, HBA 4, HBD 1, PSA 42.35, QED 0.77
Compound (SMILES): COc1ccc(-c2sc(-c3ccc(C)cc3)nc2C)cc1
InChIKey: PWZZZGYUAVPIFD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 295.41, ALogP 5.1, HBA 3, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): COc1ccc(Cc2sc(-c3ccc(Cl)cc3)nc2O)cc1
InChIKey: WWYUTGZPTVICCK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.82, ALogP 4.77, HBA 4, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): COc1ccc(-c2sc(-c3ccc(Cl)cc3)nc2O)cc1
InChIKey: CUHJHZKKCKDGCX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 317.8, ALogP 4.84, HBA 4, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): COc1ccc(/C=C2/SC(c3ccc(Cl)cc3)=NC2=O)cc1
InChIKey: BYPSEBXZQCBFIP-XNTDXEJSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 329.81, ALogP 4.41, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): COc1ccc(/C=C2/SC(c3cccc4ccccc34)=NC2=O)cc1
InChIKey: GEKFHRVQTFHTRF-CPNJWEJPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as product formation incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 345.42, ALogP 4.91, HBA 3, HBD 0, PSA 38.66, QED 0.63
Compound (SMILES): CCCCSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: JLINGBANGFPKNS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 258.35, ALogP 3.4, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: ZPDRDPNCESNTKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.38, ALogP 3.67, HBA 5, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): N#Cc1cccc(CSc2nnc3c(n2)[nH]c2ccccc23)c1
InChIKey: ZHTPBXDDWZAVCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.38, ALogP 3.67, HBA 5, HBD 1, PSA 78.25, QED 0.58
Compound (SMILES): Clc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIKey: XMZKPFHSMJBQKF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.81, ALogP 4.45, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: NIJADCSGFNKVBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.36, ALogP 3.71, HBA 6, HBD 1, PSA 97.6, QED 0.35
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1cccc(Br)c12
InChIKey: WHTVRROUSMIKQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.27, ALogP 4.43, HBA 5, HBD 1, PSA 78.25, QED 0.52
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIKey: QCMCIGZJKCZNEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 1553 nM (pChEMBL 5.809999942779541)
Descriptors: MW 407.5, ALogP 5.19, HBA 6, HBD 0, PSA 67.39, QED 0.38
Compound (SMILES): Fc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIKey: KJQCNIJHBGEUFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2R expressed in CHO cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 400.48, ALogP 5.46, HBA 5, HBD 0, PSA 43.6, QED 0.37
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3[N+](=O)[O-])c2n1
InChIKey: XQMKYOVHRBEPTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.5, ALogP 5.1, HBA 8, HBD 0, PSA 110.53, QED 0.2
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: DEQANNDTNATYII-JDBXKHNRSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity at somatostatin receptor 4 in transfected BHK cells using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 1904 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1019.26
Compound (SMILES): COC(=O)[C@@H]1CNCC[C@H]1c1ccc2ccccc2c1.Cl
InChIKey: XTORHVQSCDLXFX-IDVLALEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake by Serotonin transporter of rat midbrain or parietal synaptosomes
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 269.34, ALogP 2.71, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): C[C@@H]1O[C@H]([C@H]2CCCN2C)C[S@@+]1[O-]
InChIKey: FXAMBWMILDAFOW-RVBSWOSCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@H]1O[C@@H]([C@H]2CCCN2C)C[S@+]1[O-]
InChIKey: FXAMBWMILDAFOW-QARKVSRYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to cloned human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCCN2C)C[S@@+]1[O-]
InChIKey: FXAMBWMILDAFOW-MRCNFZFLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to cloned human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: NJOZFAFEQVQFJI-KAZBKCHUSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of human recombinant lysosomal alpha GAL-A using 4-methylberiilyl alpha-D-galactopyranoside as substrate at pH 7 after 15 mins by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 162.19, ALogP -3, HBA 5, HBD 5, PSA 98.74, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HFVDYVQLASNLPU-ODHRJBFFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Anti-vasopressor activity at V1a receptor
Measurement: Kd = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1126.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HFVDYVQLASNLPU-YCUONVSISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Anti-vasopressor activity at V1a receptor
Measurement: Kd = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1126.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZWVZXPFUQHTUKV-SZQHDTAUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Anti-vasopressor activity at V1a receptor
Measurement: Kd = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1075.33
Compound (SMILES): CCN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccc(O)cc1
InChIKey: WRLMWYFBMVMVFC-ZAQKXIPWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro activity for the anti-oxytocic activity with out Mg2+.
Measurement: Kd = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1136.41
Compound (SMILES): CN1C(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: IJPOCNNFPYKTHF-ZTYVOHGWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro activity was determined for the anti-oxytocic activity with 0.5 mM Mg2+.
Measurement: Kd = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1151.38