lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)c2ccc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1=O)C(=O)C(F)(F)F
InChIKey: NMFDRQRJXZTJHY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition constant (Ki) against human leukocyte elastase (HLE-catalyzed hydrolysis of MeO-Suc-Ala-Ala-Pro-Ala-pNA)
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 753.18, ALogP 4.36, HBA 9, HBD 3, PSA 177.58, QED 0.19
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2/C1=C\c1ccccc1)CCCN1C(=O)c2ccccc2/C1=C\c1ccccc1.[Br-].[Br-]
InChIKey: VKJNFFPFNCICIS-MRQGOGSISA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]- N-methyl-scopolamine ([3H]NMS) dissociation from porcine cardiac M2-receptors
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 696.98, ALogP 8.79, HBA 2, HBD 0, PSA 40.62, QED 0.08
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)c2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: YZFRFWFGIWBTRS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 535.54, ALogP 3.59, HBA 6, HBD 2, PSA 114.34, QED 0.43
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)c2c1CNc1ccccc1S2
InChIKey: XTDACJNTXWRVFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.36, ALogP 0.58, HBA 7, HBD 3, PSA 96.35, QED 0.56
Compound (SMILES): CN(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: NOVSYOAFPGEWMY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 546.48, ALogP 6.71, HBA 5, HBD 1, PSA 45.17, QED 0.27
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cc(F)cc(F)c2)c1)C(F)(F)F
InChIKey: NIJGBWORBOKMSG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.39, ALogP 6.92, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: PYGHQXYPUQRTOG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 548.41, ALogP 6.55, HBA 6, HBD 1, PSA 85.07, QED 0.17
Compound (SMILES): O=[N+]([O-])c1ccccc1Oc1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1
InChIKey: IBGWYQVCWCVNRF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 548.41, ALogP 6.55, HBA 6, HBD 1, PSA 85.07, QED 0.17
Compound (SMILES): Cc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1C
InChIKey: FZZIIAUJWUWYCF-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.84, ALogP 3.11, HBA 4, HBD 0, PSA 74.76, QED 0.77
Compound (SMILES): COc1cc(OC2CCN(Cc3cc(C)c[n+]([O-])c3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: VRMBQNHQLUQMBZ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586.69, ALogP 4.44, HBA 7, HBD 0, PSA 98.49, QED 0.3
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3C#N)cc2)c2c(N)ncnc21
InChIKey: VKCVHBODVYGOIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 369.43, ALogP 4.93, HBA 6, HBD 1, PSA 89.75, QED 0.55
Compound (SMILES): NC[C@@H]1CCC[C@H](CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC3(C=Cc4ccccc43)CC2)C1
InChIKey: DAMXHAMKVXERLM-QEGDFHJFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human sst2 receptor expressed in CHO-K1 cells
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 539.72, ALogP 4.73, HBA 3, HBD 4, PSA 103.25, QED 0.35
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-WXZPQSMWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human sst2 receptor expressed in CHO-K1 cells
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 1637.91
Compound (SMILES): CC(C)(C)[C@@H](CC(=O)Nc1ccccc1)C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YLIMGTGTLQYCAA-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 545.68, ALogP 4.69, HBA 5, HBD 4, PSA 116.76, QED 0.26
Compound (SMILES): CC(C)C(NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)(C)C)C(C)C
InChIKey: SCXIXUQUBGZHMQ-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 567.77, ALogP 4.85, HBA 5, HBD 4, PSA 116.76, QED 0.26
Compound (SMILES): CCN(CC)CCS/C(=N\O)c1nc(-c2cccc3ccccc23)no1
InChIKey: SIQPHTVCNYKRND-VZCXRCSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro reversible inhibition of eel acetylcholinesterase.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.48, ALogP 4.1, HBA 7, HBD 1, PSA 74.75, QED 0.29
Compound (SMILES): NCCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: XSTKTMFJIRQIMS-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human sst2 receptor expressed in CHO-K1 cells
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 485.63, ALogP 3.7, HBA 3, HBD 4, PSA 103.25, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCN(c3ccccc3)CC2)C1=O
InChIKey: YOPXOVJMPNZMEL-FGZHOGPDSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 497.64, ALogP 1.86, HBA 5, HBD 4, PSA 134.86, QED 0.18
Compound (SMILES): CCCc1sc(-c2ccccc2)nc1OC(=O)OCc1ccccc1
InChIKey: NQEGWFRYXLBHCF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.44, ALogP 5.48, HBA 5, HBD 0, PSA 48.42, QED 0.55
Compound (SMILES): CCCCCC(=O)Oc1nc(-c2ccccc2)sc1-c1ccccc1
InChIKey: HQKAVFKKTZEFLJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.47, ALogP 5.96, HBA 4, HBD 0, PSA 39.19, QED 0.39
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(F)ccc3s2)c(=O)c2cccnc12
InChIKey: QBCZSCGNGKKCPQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 370.37, ALogP 2.22, HBA 7, HBD 1, PSA 97.97, QED 0.59
Compound (SMILES): NCCCCCCCCCCCCN
InChIKey: QFTYSVGGYOXFRQ-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Concentration required against dynamin-1 GTPase activity of sheep brain.
Measurement: IC50 = 39650 nM (pChEMBL 4.400000095367432)
Descriptors: MW 200.37, ALogP 2.8, HBA 2, HBD 2, PSA 52.04, QED 0.5
Compound (SMILES): Clc1ccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: JEPRWWBGUMWLNR-HZHRSRAPSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 334.85, ALogP 5.38, HBA 2, HBD 0, PSA 15.6, QED 0.44
Compound (SMILES): CCCc1c(OCc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(C)=O)c1OC
InChIKey: RLDHABCWAOLRBS-NDENLUEZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 441.57, ALogP 4.92, HBA 6, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1
InChIKey: UKCYPBDXBICAOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 454.91, ALogP 6.29, HBA 4, HBD 3, PSA 83.12, QED 0.34
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)Nc3ccccn3)sc2c1
InChIKey: MKGDVCMJYVWAAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.91, ALogP 5.55, HBA 5, HBD 3, PSA 96.01, QED 0.39
Compound (SMILES): CN1CCN(C(=O)c2ccc(N3CC(=O)N(S(=O)(=O)c4ccc(Cl)cc4)C3=O)cc2)CC1
InChIKey: FPCATIWUNJFGBZ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 476.94, ALogP 1.89, HBA 6, HBD 0, PSA 98.31, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)CN(c3ccc(C)c(C)c3)C2=O)cc1OC
InChIKey: KLKUYQFIUYGVGO-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 404.44, ALogP 2.48, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c2ccccc12
InChIKey: IWLKYKZHECHQAM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 363.19, ALogP 3.61, HBA 3, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2cc3ccccc3cc12
InChIKey: OAIUSPVUOPBGKV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 441.26, ALogP 4.13, HBA 4, HBD 1, PSA 72.19, QED 0.48
Compound (SMILES): COc1cc(OC2CCN(Cc3c[n+]([O-])ccc3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: GYAHVWAMDVYWNR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 586.69, ALogP 4.44, HBA 7, HBD 0, PSA 98.49, QED 0.3
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: SKWSXDUHUVMPBT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 586.69, ALogP 4.44, HBA 7, HBD 0, PSA 98.49, QED 0.3
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: PSDWIGDAKCVFIN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 572.66, ALogP 4.13, HBA 7, HBD 0, PSA 98.49, QED 0.31
Compound (SMILES): O=C1CN(c2ccc(Cl)c(Cl)c2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LGVJLYPIQFOJHK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.67, ALogP 3.8, HBA 4, HBD 0, PSA 74.76, QED 0.71
Compound (SMILES): O=C1CN(c2ccccn2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PDGAULHTLZNEKY-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 351.77, ALogP 1.89, HBA 5, HBD 0, PSA 87.65, QED 0.79
Compound (SMILES): O=C1CN(C2CCCCC2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XSFFLANEUWQFRE-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 356.83, ALogP 2.63, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): CCCCc1nn(CC(O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ALBYDBQPQVBCCO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 495.59, ALogP 4.02, HBA 8, HBD 2, PSA 114.51, QED 0.3
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3[N+](=O)[O-])cc2)c2c(N)ncnc21
InChIKey: PWEMILVNKQAISL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 389.42, ALogP 4.96, HBA 7, HBD 1, PSA 109.1, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3O)cc1)cn2C1CCCC1
InChIKey: LYBNLOMPRHYDRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 386.46, ALogP 5.29, HBA 6, HBD 2, PSA 86.19, QED 0.5
Compound (SMILES): COc1ccccc1Oc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1
InChIKey: QHGOOYBPYMDOFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 400.48, ALogP 5.6, HBA 6, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)(C)C
InChIKey: IPFUGNDHFBFCLN-GFOCBTRVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 674.84, ALogP 2.77, HBA 7, HBD 6, PSA 192.61, QED 0.13
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnc2ccccc2n1)C(C)C)C(C)(C)C
InChIKey: MMXGPKYYNISCHB-XGJUSQGNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 660.86, ALogP 3.95, HBA 7, HBD 5, PSA 162.41, QED 0.16
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C)C(C)(C)C
InChIKey: VGAVLLKXJGUABN-MRBLKTHGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 659.87, ALogP 4.55, HBA 6, HBD 5, PSA 149.52, QED 0.15
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)c(C)c(=O)c2c(OC)c1OC
InChIKey: YEBUQFBWQMJVTA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.35, ALogP 3.21, HBA 7, HBD 2, PSA 98.36, QED 0.69
Compound (SMILES): CCCCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(O)c2c1=O
InChIKey: MRFQRUWZZGQEDT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of Arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 498.62, ALogP 7.06, HBA 7, HBD 3, PSA 109.36, QED 0.16
Compound (SMILES): CCCc1sc(-c2ccccc2)nc1OC(=O)OCC
InChIKey: FTMXZMODWYYZNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 291.37, ALogP 4.3, HBA 5, HBD 0, PSA 48.42, QED 0.77
Compound (SMILES): Oc1sc(-c2ccccc2)nc1-c1ccccc1
InChIKey: WLJXNEXRXHMACL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 253.33, ALogP 4.18, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): CCC1=C(c2ccc(O)cc2)C(CC)c2cc(O)ccc21
InChIKey: UITYJROEGAFMRK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional activation of estrogen receptor alpha in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 280.37, ALogP 4.93, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ncccc12
InChIKey: BWGDCBBYQOFUJM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 420.37, ALogP 3.1, HBA 7, HBD 1, PSA 97.97, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CO)s2)CC1
InChIKey: DGESRLVPERSCQG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from COS cell membranes expressing human Alpha-1A adrenergic receptor
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.44, ALogP 2.57, HBA 5, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): C/C(=N\N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChIKey: FHUDIMRYLOQOKX-FCDQGJHFSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.43, ALogP 5.11, HBA 2, HBD 0, PSA 15.6, QED 0.46
Compound (SMILES): O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ncccc12
InChIKey: XFFKMUMASJSILS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 392.18, ALogP 2.37, HBA 5, HBD 1, PSA 85.08, QED 0.74
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)Nc3ncccn3)sc2c1
InChIKey: DMGXEMSNGFFVDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 3125 nM (pChEMBL 5.505000114440918)
Descriptors: MW 438.9, ALogP 4.94, HBA 6, HBD 3, PSA 108.9, QED 0.42
Compound (SMILES): COc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1OC
InChIKey: CTBXZCFKSILVBC-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.84, ALogP 2.51, HBA 6, HBD 0, PSA 93.22, QED 0.7
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(-c3ccccc3)cc2)c1)C(F)(F)F
InChIKey: LPKJXADKMWYYEC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 579.51, ALogP 8.31, HBA 4, HBD 1, PSA 41.93, QED 0.18
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccn2)c1)C(F)(F)F
InChIKey: ADNBIDICHGIEEC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.4, ALogP 6.04, HBA 5, HBD 1, PSA 54.82, QED 0.34
Compound (SMILES): Oc1cccc2c1CCC1NCCCC21
InChIKey: RWDHALOKAOEZPC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 203.28, ALogP 2.17, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CNC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: FCXIZGYLJDBYFC-UFYCRDLUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 538.59, ALogP 2.02, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): CCCCc1nn(CC(OCCC)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BDNZRTTUCHGDRE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 537.67, ALogP 5.45, HBA 8, HBD 1, PSA 103.51, QED 0.21
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2O)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2O)N1Cc1ccccc1
InChIKey: SJRFWBCULLJDGA-CKROWEISSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 538.64, ALogP 4.48, HBA 5, HBD 4, PSA 104.47, QED 0.26
Compound (SMILES): COc1ccccc1C[C@@H]1[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2OC)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: SJFIXPJVPGUFKR-LQKJHIRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 566.7, ALogP 5.09, HBA 5, HBD 2, PSA 82.47, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(S(C)(=O)=O)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
InChIKey: KMUAFILYGKAKHD-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 662.83, ALogP 3.88, HBA 7, HBD 2, PSA 132.29, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(OC)c2c1=O
InChIKey: STNYOTYITNKERH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 540.7, ALogP 8.14, HBA 7, HBD 2, PSA 98.36, QED 0.13
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc3c(c2)CCCC3)c1)C(F)(F)F
InChIKey: PAYVDVGQXAVUIO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 557.51, ALogP 7.52, HBA 4, HBD 1, PSA 41.93, QED 0.26
Compound (SMILES): O=C1CN(c2ccccc2Cl)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GAFVUWYICCYVDN-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.23, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cccnc12
InChIKey: WOEUAFRESFKHDU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 420.37, ALogP 3.1, HBA 7, HBD 1, PSA 97.97, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(CCCCc1c[nH]cn1)CCCCn1ccnc1
InChIKey: HGLJXDYMVSBVAQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 435.98, ALogP 3.75, HBA 5, HBD 1, PSA 83.88, QED 0.44
Compound (SMILES): COc1cc(OC2CCN(c3cccc4ncccc34)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: ZOOICCRJVWNRTH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 610.69, ALogP 6.19, HBA 7, HBD 0, PSA 84.44, QED 0.26
Compound (SMILES): CCCc1c(COc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(C)=O)c1OC
InChIKey: SJJWYVDGVRXTKZ-NDENLUEZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 441.57, ALogP 4.92, HBA 6, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3CO)cc2)c2c(N)ncnc21
InChIKey: QTJNWMQSUXNJOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 374.44, ALogP 4.55, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccc(C#N)cc3)cc2)c2c(N)ncnc21
InChIKey: FIXZAAXWHZTWKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.43, ALogP 4.93, HBA 6, HBD 1, PSA 89.75, QED 0.55
Compound (SMILES): O=S(=O)(NCCCCCc1c[nH]cn1)c1ccc(OC(F)(F)F)cc1
InChIKey: UFVRLKSJEUTZET-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 377.39, ALogP 3, HBA 4, HBD 2, PSA 84.08, QED 0.66
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)ccc2O1
InChIKey: GVDRXEKBHSNMNM-JMCQJSRRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 240.23, ALogP 1.66, HBA 3, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Br)ccc2O1
InChIKey: BIMMDPXYUAZKOV-JMCQJSRRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 301.14, ALogP 2.28, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1cc(Cl)c(O)c(Cl)c1
InChIKey: ODKHRPQDZIVOMV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I][Ile5]-AII binding to bovine adrenal cortex membrane Angiotensin II receptor type 1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 349.26, ALogP 5.44, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C)C1=C(O)[C@@](CC(=O)N2CCOCC2)(Cc2ccccc2)N=C1
InChIKey: MWPOBVSGUGYVNV-HCLDUXSNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory concentration against renin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 639.88, ALogP 5, HBA 7, HBD 4, PSA 131.69, QED 0.21
Compound (SMILES): Oc1ccc(/C=N/Nc2ccccc2)cc1O
InChIKey: CTVIXLXWQHPRIC-NTEUORMPSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory concentration against phosphorylation of angiotensin I catalyzed by protein-tyrosine kinase p56lck
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 228.25, ALogP 2.54, HBA 4, HBD 3, PSA 64.85, QED 0.43
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ncccc2c1
InChIKey: XOBNZLUQETXFLS-VJTSUQJLSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.58, ALogP 3.74, HBA 4, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)ccc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: TWZNCTCQAGRUGQ-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human recombinant Estrogen receptor alpha was determined
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CCCCCCOc1cc(OC)c(OC)c2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c12
InChIKey: OBYSICXICMQVSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.48, ALogP 4.86, HBA 8, HBD 2, PSA 107.59, QED 0.34
Compound (SMILES): COC1CCC2CCc3c(ccc[n+]3CCc3ccccc3)C2C1
InChIKey: GELAAOSCYVSISI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 322.47, ALogP 4.06, HBA 1, HBD 0, PSA 13.11, QED 0.77
Compound (SMILES): CCCCCCOc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(OC)c2c1=O
InChIKey: XCXIRTKHQVBVGK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 444.48, ALogP 4.86, HBA 8, HBD 2, PSA 107.59, QED 0.34
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(S(C)(=O)=O)ccc2O1
InChIKey: YKEKRSAANOLJQF-AMIZOPFISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 300.33, ALogP 0.92, HBA 5, HBD 2, PSA 100.9, QED 0.86
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2c(Cl)cc(Cl)cc2O1
InChIKey: YHYJSPXDPMUAFN-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 291.13, ALogP 2.83, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)C2=C(C=CCC2(C)[N+](=O)[O-])O1
InChIKey: OEZBOMQUGSTKSP-REZKKALRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 283.28, ALogP 1.25, HBA 5, HBD 2, PSA 109.9, QED 0.6
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2c(Cl)cccc2O1
InChIKey: BTWNBXSUBQJLLK-JMCQJSRRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 256.69, ALogP 2.17, HBA 3, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC(c3ccccc3)CC2)C1=O
InChIKey: GYJAAKMDAACTDE-DHIUTWEWSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 496.66, ALogP 2.92, HBA 4, HBD 4, PSA 131.62, QED 0.18
Compound (SMILES): C[C@@H]1COc2ccc(F)cc2[C@]1(O)CC(=O)O
InChIKey: VMOKPYREBXNICA-KRTXAFLBSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 240.23, ALogP 1.52, HBA 3, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): CCCN(Cc1ccc(OC)cc1)[C@@H]1CCc2c(cccc2OC)C1
InChIKey: JAUQVGAQEBWHPG-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 339.48, ALogP 4.47, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): c1ccc(-c2nc3ccccc3nc2-c2ccccn2)nc1
InChIKey: ILLTYNYTHFEGHK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.32, ALogP 3.75, HBA 4, HBD 0, PSA 51.56, QED 0.56
Compound (SMILES): c1csc(-c2cnc3ccccc3n2)c1
InChIKey: ADGDUIDDAMQKAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 33970 nM (pChEMBL 4.46999979019165)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1
InChIKey: RSNQVABHABAKEZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.35, ALogP 4.96, HBA 2, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): CCCCc1nn(C(C)(C)C(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VCLHBPALCKRVFB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 521.63, ALogP 4.9, HBA 8, HBD 1, PSA 111.35, QED 0.26
Compound (SMILES): COc1cc(O)c2c(=O)c(C)c(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: NCTBPFJJDLNYLR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(O)c2c1=O
InChIKey: GCWQYQANVYOXCP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 526.67, ALogP 7.84, HBA 7, HBD 3, PSA 109.36, QED 0.13
Compound (SMILES): CCC[n+]1cccc2c1CCC1CC(O)CCC21
InChIKey: JBJOLGADJZFNKD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 246.37, ALogP 2.57, HBA 1, HBD 1, PSA 24.11, QED 0.8
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCCCC4)cc3)Oc3ccc(O)cc3S2)cc1
InChIKey: UVCNFCMLDVBLRS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human recombinant Estrogen receptor alpha was determined
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 461.58, ALogP 5.97, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1[C@@H]2CC[C@H]1CC(c1c[nH]c3ccc(O)cc13)C2
InChIKey: UXMACHURRRRGBT-QYUCKZHOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 526.51, ALogP 6.89, HBA 3, HBD 3, PSA 68.36, QED 0.21
Compound (SMILES): C[n+]1cccc2c1CCC1C(O)CCCC21
InChIKey: BUNWWTMFKMOFPX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 218.32, ALogP 1.7, HBA 1, HBD 1, PSA 24.11, QED 0.66
Compound (SMILES): COC1CCC2CCc3c(ccc[n+]3Cc3ccccc3)C2C1
InChIKey: LMHRAMCQWYNSSF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.45, ALogP 3.87, HBA 1, HBD 0, PSA 13.11, QED 0.78
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)c1nc2ccccc2s1
InChIKey: KKZSLQGVLBCOIH-FMIVXFBMSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 37910 nM (pChEMBL 4.420000076293945)
Descriptors: MW 301.37, ALogP 4.84, HBA 3, HBD 1, PSA 52.47, QED 0.54
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: FRWNAQDBODEVAL-YVMONPNESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against class C Beta-lactamase isolated from Enterobacter cloacae
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 266.3, ALogP 2.08, HBA 5, HBD 1, PSA 72.24, QED 0.38
Compound (SMILES): CCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(O)c2c1=O
InChIKey: GRJCFXOCPQYKLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of Arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 470.56, ALogP 6.28, HBA 7, HBD 3, PSA 109.36, QED 0.21
Compound (SMILES): CCCN(Cc1ccccc1)[C@@H]1CCc2c(F)cccc2C1
InChIKey: IZRKKTGXKLIJDE-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from Dopamine receptor D2
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 297.42, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C(O)C[C@]1(O)C[C@@H](c2ccccc2)Oc2ccc(F)cc21
InChIKey: IVYSZMWQEYJFMR-DOTOQJQBSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 302.3, ALogP 3.01, HBA 3, HBD 2, PSA 66.76, QED 0.91
Compound (SMILES): CC(C)(C)[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)ccc2O1
InChIKey: YBNZHNUIOQTICJ-SWLSCSKDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 282.31, ALogP 2.69, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): CCCCN1CCCC2c3cc(O)ccc3CCC21
InChIKey: ZIUSEXYMNHXTCK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 259.39, ALogP 3.69, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCN1CCCC2c3cc(O)ccc3CCC21
InChIKey: LGRLJXCJYMYBLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCN1CCCC2c3ccc(O)cc3CCC21
InChIKey: BGWNOOWFGJBORE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(OC)c2c1=O
InChIKey: AGHLBKAXSXUIGE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 428.48, ALogP 5.02, HBA 7, HBD 2, PSA 98.36, QED 0.36
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: KQTNWFAIZIWALB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I][Ile5]-AII binding to bovine adrenal cortex membrane Angiotensin II receptor type 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.59, ALogP 6.73, HBA 3, HBD 1, PSA 38.05, QED 0.52
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1cc(Br)c(O)c(Br)c1
InChIKey: DWLRJPFONCNEGY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I][Ile5]-AII binding to bovine adrenal cortex membrane Angiotensin II receptor type 1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.16, ALogP 5.66, HBA 3, HBD 1, PSA 38.05, QED 0.56
Compound (SMILES): CSCC[C@H]1NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WZPWAUWMIGGVKG-HXXNBMRUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1317.46
Compound (SMILES): CCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(O)c2c1=O
InChIKey: FVIZKUBRULQSFX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 442.51, ALogP 5.5, HBA 7, HBD 3, PSA 109.36, QED 0.28
Compound (SMILES): CCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(O)c2c1=O
InChIKey: GVPBOWJDLDEHPO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.45, ALogP 4.72, HBA 7, HBD 3, PSA 109.36, QED 0.36
Compound (SMILES): CCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(O)c2c1=O
InChIKey: GACVRTSXUTUTCB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.4, ALogP 3.94, HBA 7, HBD 3, PSA 109.36, QED 0.55