lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\OC(c1cc2cc(OCc3ccc4ccccc4n3)ccc2s1)C1CCCCC1)C(=O)O
InChIKey: SYPKJOBLUOLSOD-UXHLAJHPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 488.61, ALogP 7.13, HBA 6, HBD 1, PSA 81.01, QED 0.21
Compound (SMILES): CCCC[C@H](C[C@H](Cc1ccc(-n2cccn2)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: MFWFHMHGPUVEHJ-SJORKVTESA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase from rat kidney.
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 401.46, ALogP 2.51, HBA 5, HBD 3, PSA 121.52, QED 0.5
Compound (SMILES): O=C(O)/C=N/OC(c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1)C1CCCCC1
InChIKey: CVTWTGDDDLTIFP-UXHLAJHPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 468.55, ALogP 6.68, HBA 5, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(CSc3ncccn3)nc2cc1C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1
InChIKey: SEGRUFWVRLIDNV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 623.67, ALogP 5.34, HBA 10, HBD 2, PSA 147.27, QED 0.06
Compound (SMILES): O=C(O)CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CC(COc1ccccc1)C(=O)O
InChIKey: CXWNRJVOFAKQLW-WTQRLHSKSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase from rat kidney.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 461.51, ALogP 3.88, HBA 4, HBD 3, PSA 112.93, QED 0.38
Compound (SMILES): Cn1cc2c(n1)-c1sccc1N(C(=O)c1ccc(NC(=O)c3ccc(Cl)cc3Cl)cc1)CC2
InChIKey: XXRAFEGBKSUIRZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: In vitro binding affinity for rat V1a receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 497.41, ALogP 5.91, HBA 5, HBD 1, PSA 67.23, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)c1nc2ccccc2o1)C(c1ccccc1)c1ccccc1
InChIKey: LNZBSLLYMIIWLE-GKLYNIOWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1032.06
Compound (SMILES): Nc1nc(O)c2c(n1)CC(NCc1cccs1)=N2
InChIKey: XZOTUKFBERPXBV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 261.31, ALogP 1.2, HBA 7, HBD 3, PSA 96.42, QED 0.75
Compound (SMILES): Nc1nc(O)c2c(n1)CC(NCc1ccco1)=N2
InChIKey: LYHOPECFUYIQLU-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 245.24, ALogP 0.73, HBA 7, HBD 3, PSA 109.56, QED 0.72
Compound (SMILES): Cc1cc(SCC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: BRJMQPVPYANNPC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 346.45, ALogP 5.1, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CC(C)c1cc(Oc2c(C(C)C)cc(NC(=O)C(=O)O)cc2C(C)C)ccc1O
InChIKey: FUZOXVYSFHUFLC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 399.49, ALogP 5.58, HBA 4, HBD 3, PSA 95.86, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(O)c2ccc(F)cc2)c1
InChIKey: JLRFZRFZFZGWFE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 425.41, ALogP 4.05, HBA 5, HBD 4, PSA 116.09, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(=O)c2ccc(F)cc2)c1
InChIKey: YCYREPMLKQUCTN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 423.4, ALogP 4.19, HBA 5, HBD 3, PSA 112.93, QED 0.42
Compound (SMILES): Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1
InChIKey: RSYUFYQTACJFML-UKRRQHHQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 274.27, ALogP 1.84, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): N=C(NCc1cccc(Cl)c1)c1ccc(Cl)cc1
InChIKey: LGIMDWHICRDCBI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 279.17, ALogP 4.11, HBA 1, HBD 2, PSA 35.88, QED 0.64
Compound (SMILES): N=C(NCc1cc(Cl)cc(Cl)c1)c1ccc(OC(F)(F)F)cc1
InChIKey: HCUDNPNQOOAXTQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 363.17, ALogP 5.01, HBA 2, HBD 2, PSA 45.11, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: SXFWFIHSAXZJRF-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.34, ALogP 2.68, HBA 6, HBD 2, PSA 86.25, QED 0.85
Compound (SMILES): COc1ccc(N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: FWGZCSPYOGSXCF-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.38, ALogP 3.06, HBA 6, HBD 1, PSA 60.39, QED 0.84
Compound (SMILES): CCN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O
InChIKey: HFYNEGDIVGRLAN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 272.3, ALogP 0.23, HBA 4, HBD 3, PSA 106.94, QED 0.49
Compound (SMILES): COc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: DTFSJCFTDPJRTB-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 3.04, HBA 6, HBD 2, PSA 69.18, QED 0.82
Compound (SMILES): O=C(O)CC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccccc2)c1
InChIKey: CARSCMJPENPADT-FSJBWODESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.53, ALogP 3.9, HBA 4, HBD 2, PSA 96.36, QED 0.5
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1
InChIKey: CUMNLLPTVALULI-QCKNELIISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to CCR5 receptor.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 542.52, ALogP 5, HBA 6, HBD 0, PSA 70.92, QED 0.38
Compound (SMILES): CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1
InChIKey: YOVJVIUBJPWGOX-BGABXYSRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to CCR5 receptor.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 528.5, ALogP 4.61, HBA 6, HBD 0, PSA 70.92, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(Cc2ccc(Cl)cc2)c1
InChIKey: RMLCYFMXRWOBAA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 425.87, ALogP 5.07, HBA 4, HBD 3, PSA 95.86, QED 0.5
Compound (SMILES): Cc1cc(C)cc(C/N=C(\N)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: FIEANALIZMBYPO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 322.33, ALogP 4.11, HBA 2, HBD 1, PSA 47.61, QED 0.68
Compound (SMILES): O=C(O)CNC(=O)[C@@H](C[C@H](COc1ccccc1)C(=O)O)Oc1ccc(-c2ccccc2)cc1
InChIKey: KEBNPMOYHMNBOJ-NFBKMPQASA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase from rat kidney.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.49, ALogP 3.47, HBA 5, HBD 3, PSA 122.16, QED 0.38
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: GEYRWZXROAGFKI-LKOQSZQXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 906.99, ALogP 1.58, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(O)c1O
InChIKey: XGTBMCGGGJLOPS-IFMALSPDSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MT1-MMP expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 456.4, ALogP 2.83, HBA 10, HBD 6, PSA 166.14, QED 0.25
Compound (SMILES): Cc1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)n1-c1ccccc1.[Na+]
InChIKey: XBNGSPGTTWODEO-AJOFXCDPSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase of rat liver
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.48, ALogP 4.5, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): Cc1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C(C)C.[Na+]
InChIKey: ZWNRSOZUNNPXNL-SMUJUYJDSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase of rat liver
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 375.44, ALogP 3.78, HBA 4, HBD 3, PSA 82.69, QED 0.66
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(OCC(=O)O)cc2Br)ccc1O
InChIKey: UUUBSJYRKJGJIB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 460.12, ALogP 5.3, HBA 4, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)OC
InChIKey: BNMLOEIVIMHGKK-ZRTMLZEBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 541.59, ALogP 2.74, HBA 7, HBD 3, PSA 139.9, QED 0.23
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OCCc1c(O)c3c(c(C)c1OC)COC3=O)C(=O)OC2
InChIKey: CKAKDGWWTAAGQL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPDH type I)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 616.45, ALogP 3.22, HBA 12, HBD 4, PSA 204.58, QED 0.2
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(=O)c2ccc(Cl)cc2)c1
InChIKey: CKMFIKFDLWJESX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 439.85, ALogP 4.71, HBA 5, HBD 3, PSA 112.93, QED 0.39
Compound (SMILES): O=C(CNC(=O)C1CCCCC1C(=O)O)NO
InChIKey: ZUNWHEWUZMQWJV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 244.25, ALogP -0.5, HBA 4, HBD 4, PSA 115.73, QED 0.39
Compound (SMILES): CC(C)N(CC(=O)NO)C(=O)C1CCCCC1C(=O)O
InChIKey: PJHAKRAYWRQDBE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 286.33, ALogP 0.62, HBA 4, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](N)CN1C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FBLOOQCJQUJYQJ-NLELQJKNSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.4, HBA 7, HBD 5, PSA 208.99, QED 0.1
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCCCC1)Cc1cccc2ccccc12
InChIKey: JNHZXGXHSIXVBS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human renin
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 619.76, ALogP 2.92, HBA 7, HBD 4, PSA 153.72, QED 0.2
Compound (SMILES): CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(O)C(=O)O
InChIKey: DUJGIPHJPBMHKQ-DZROZVRTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.58, ALogP 2.44, HBA 6, HBD 5, PSA 154.06, QED 0.23
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2nc3cccnc3s2)cc1)C1CCCCC1
InChIKey: SPVDGZLZQYVQOE-ZMOGYAJESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 425.51, ALogP 4.98, HBA 7, HBD 1, PSA 93.9, QED 0.4
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2ccc(N/N=C(/S)NCCc3c[nH]c4ccccc34)c([N+](=O)[O-])c2)c1
InChIKey: FBQRMRQPHCFTHU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]Tyr(SO3H)27]-CCK-8 binding assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 554.61, ALogP 4.02, HBA 7, HBD 6, PSA 178.82, QED 0.06
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2ccc(N/N=C(/S)NCCc3c[nH]c4ccccc34)c([N+](=O)[O-])c2)cc1
InChIKey: RGFJSJMNIKMQHW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]Tyr(SO3H)27]-CCK-8 binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 554.61, ALogP 4.02, HBA 7, HBD 6, PSA 178.82, QED 0.06
Compound (SMILES): O=C(O)c1ccc(N/C(S)=N\Nc2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2[N+](=O)[O-])cc1
InChIKey: CPBIGQWKSKVZNS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]Tyr(SO3H)27]-CCK-8 binding assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 554.61, ALogP 4.02, HBA 7, HBD 6, PSA 178.82, QED 0.06
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2nc3ccccc3s2)cc1)C1CCCCC1
InChIKey: YWHUPNLRMZKEPL-ZVHZXABRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 424.52, ALogP 5.58, HBA 6, HBD 1, PSA 81.01, QED 0.38
Compound (SMILES): CN(CC(=O)NO)C(=O)C1CCCC1C(=O)O
InChIKey: VIPHGPCCWVUWJA-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 244.25, ALogP -0.55, HBA 4, HBD 3, PSA 106.94, QED 0.45
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2ccc3cc(F)ccc3n2)cc1)C1CCCCC1)C(=O)O
InChIKey: FHGXKPJSRSTNBW-STBIYBPSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.51, ALogP 6.05, HBA 5, HBD 1, PSA 81.01, QED 0.33
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)c(C)c1)C1CCCCC1)C(=O)O
InChIKey: ZBZNIKTVTHQJBU-VUTHCHCSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.55, ALogP 6.22, HBA 5, HBD 1, PSA 81.01, QED 0.33
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)C1CCCCC1)C(=O)O
InChIKey: LIOCFGXOSSASLZ-STBIYBPSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 466.97, ALogP 6.57, HBA 5, HBD 1, PSA 81.01, QED 0.3
Compound (SMILES): C/C(=N\OC(c1cc2ccc(OCc3ccc4ccccc4n3)cc2s1)C1CCCCC1)C(=O)O
InChIKey: MBNCFBMQPQMMSI-UXHLAJHPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 488.61, ALogP 7.13, HBA 6, HBD 1, PSA 81.01, QED 0.21
Compound (SMILES): CCC(C)[C@H](NC(=O)OCc1ccc(C(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: RGWKVRZMAIZNKR-UHSCEXLASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 571.57, ALogP 2.35, HBA 7, HBD 5, PSA 188.2, QED 0.19
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NC(Cc3ccccc3)C(=O)O)cc2Cl)ccc1O
InChIKey: NGBYTDSMUBIEGS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.36, ALogP 6.72, HBA 4, HBD 3, PSA 78.79, QED 0.35
Compound (SMILES): CC(C)(CC(O/N=C/C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccccc1
InChIKey: AYIVEODLSCUPAD-NDZAJKAJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.55, ALogP 6.31, HBA 5, HBD 1, PSA 81.01, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: IXLOEMUNKMDCDV-CAIZAGQASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 527.57, ALogP 2.65, HBA 6, HBD 4, PSA 150.9, QED 0.26
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: GXTXUZPKCHAUBA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]Tyr(SO3H)27]-CCK-8 binding assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 554.61, ALogP 4.02, HBA 7, HBD 6, PSA 178.82, QED 0.06
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2ccccn2)cc1)C1CCCCC1
InChIKey: OLDDMJMMWILXFE-OEAKJJBVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.43, ALogP 4.37, HBA 5, HBD 1, PSA 81.01, QED 0.55
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SNMRTURMRZKVDV-NLELQJKNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 330.35, ALogP -3.48, HBA 7, HBD 6, PSA 203.79, QED 0.09
Compound (SMILES): N#Cc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: ZBWYYTCTRHNNTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 425.54, ALogP 3.37, HBA 6, HBD 1, PSA 76.77, QED 0.49
Compound (SMILES): Cc1cc(C)c(-n2c(C)c(C)c3c(N4CCN(CCF)CC4)nc(C)nc32)c(C)c1
InChIKey: OJGVRHHFBLUHBN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Compound was tested in vitro for its ability to displace [125 I]Tyr-sauvagine from corticotropin-releasing hormone type 1 receptor in rat cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.55, ALogP 4.36, HBA 5, HBD 0, PSA 37.19, QED 0.64
Compound (SMILES): CCN(CCCCF)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
InChIKey: CVQWTFRDBCYWIJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Compound was tested in vitro for its ability to displace [125 I]Tyr-sauvagine from corticotropin-releasing hormone type 1 receptor in rat cerebellum
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 396.55, ALogP 5.85, HBA 4, HBD 0, PSA 33.95, QED 0.47
Compound (SMILES): CC(C)c1ccc(-c2csc(COc3ccc(C(O/N=C/C(=O)O)C4CCCCC4)cc3)n2)cc1
InChIKey: UTFRKCHZGFOPGF-MUFRIFMGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 492.64, ALogP 7.22, HBA 6, HBD 1, PSA 81.01, QED 0.24
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2nc(-c3ccccc3)cs2)cc1)C1CCCCC1)C(=O)O
InChIKey: VFUYXLYPZOUDSL-MTDXEUNCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.59, ALogP 6.49, HBA 6, HBD 1, PSA 81.01, QED 0.29
Compound (SMILES): S=C1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1Cc1ccccc1
InChIKey: PMVKMDBUCBQGHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 430.58, ALogP 3.83, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): O=C1CN(Cc2ccccc2)CCN1CCCc1c[nH]c2ccc(-n3cnnc3)cc12
InChIKey: ZEUXWOAJQAVEPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 414.51, ALogP 3.03, HBA 5, HBD 1, PSA 70.05, QED 0.5
Compound (SMILES): O=C1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1CCc1ccccc1
InChIKey: FVUNSWROPFFXFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 428.54, ALogP 3.07, HBA 5, HBD 1, PSA 70.05, QED 0.47
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N(C)C)Cc1cccc2ccccc12
InChIKey: RZMOWKJDMKEJNI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human renin
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 579.7, ALogP 1.99, HBA 7, HBD 4, PSA 153.72, QED 0.21
Compound (SMILES): Cc1cc(C(O/N=C/C(=O)O)C2CCCCC2)ccc1OCc1ccc2ccccc2n1
InChIKey: YHFSQWGFSICIDD-JVWAILMASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.52, ALogP 5.83, HBA 5, HBD 1, PSA 81.01, QED 0.36
Compound (SMILES): COc1cc(OCc2ccc3ccccc3n2)ccc1C(O/N=C/C(=O)O)C1CCCCC1
InChIKey: OMFMRSCTQHDFIR-JVWAILMASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.52, ALogP 5.53, HBA 6, HBD 1, PSA 90.24, QED 0.34
Compound (SMILES): C[C@H](C(=O)O)c1cc(CN)ccc1NC(=O)C[C@@H]1CCc2cc(Cl)cc3[nH]c(C(=O)O)c1c23
InChIKey: ICLHOKJNSAGBSD-FZMZJTMJSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for glycine site of N-methyl-D-aspartate glutamate receptor determined by displacement of tritium labeled selective glycine antagonist [3H]- SM-18400
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 469.93, ALogP 4.22, HBA 4, HBD 5, PSA 145.51, QED 0.35
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1SC1CCCCC1)C1CCCCC1)C(=O)O
InChIKey: JYUFFZCYUHTSJO-PPOKSSTKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 546.73, ALogP 8.34, HBA 6, HBD 1, PSA 81.01, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCC2Cc3ccccc3C2=O)CC1
InChIKey: DBDYIVMHUJEXJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 350.46, ALogP 3.26, HBA 4, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Fc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: FPAXHQTWHNEGRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 418.52, ALogP 3.64, HBA 5, HBD 1, PSA 52.98, QED 0.5
Compound (SMILES): Clc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: WXSZHNICTMDLAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 434.98, ALogP 4.15, HBA 5, HBD 1, PSA 52.98, QED 0.47
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)C(F)(F)F)CN1C(=O)[C@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: ACYLIFPBFUINEM-LRACWOHVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.36, ALogP -2.68, HBA 7, HBD 5, PSA 212.07, QED 0.09
Compound (SMILES): NC(=O)[C@@H]1C[C@H](NC(=O)C(F)(F)F)CN1C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: ACYLIFPBFUINEM-WQYNNSOESA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.36, ALogP -2.68, HBA 7, HBD 5, PSA 212.07, QED 0.09
Compound (SMILES): CC(=O)Nc1cccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: QIBWPYMXHPTSNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 457.58, ALogP 3.46, HBA 6, HBD 2, PSA 82.08, QED 0.42
Compound (SMILES): Fc1ccc(CCCN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: URHDHOCAMMJPFU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against dopamine transporter (DAT) labeled with [3H]WIN-35428 in rat brain striatal membrane.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 431.6, ALogP 6.67, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): C[C@@H](C(=O)O)c1cc(CN)ccc1NC(=O)C[C@@H]1CCc2cc(Cl)cc3[nH]c(C(=O)O)c1c23
InChIKey: ICLHOKJNSAGBSD-RISCZKNCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for glycine site of N-methyl-D-aspartate glutamate receptor determined by displacement of tritium labeled selective glycine antagonist [3H]- SM-18400
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 469.93, ALogP 4.22, HBA 4, HBD 5, PSA 145.51, QED 0.35
Compound (SMILES): O=C(CCCN1CCN(CCC2Cc3cc(F)ccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: FFJCVBWFDDSTLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 426.51, ALogP 3.99, HBA 4, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): C/C(=N\OC(Cc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIKey: PFBGWKUBQYNPSM-VUTHCHCSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.5, ALogP 5.57, HBA 5, HBD 1, PSA 81.01, QED 0.27
Compound (SMILES): C/C(=N\OC(CC1CCCCC1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIKey: KEUZJHZRVMCVIT-VUTHCHCSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 446.55, ALogP 6.3, HBA 5, HBD 1, PSA 81.01, QED 0.31
Compound (SMILES): CC(=O)N[C@H](C(=O)[C@H](CCC(=O)O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)CC(F)F)C(c1ccccc1)c1ccccc1
InChIKey: QSIIIYVTGMPYSO-OAJQQGRKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 627.73, ALogP 4.39, HBA 6, HBD 4, PSA 141.67, QED 0.18
Compound (SMILES): CCCc1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: BBQILAZFNVDEMU-PBIJAFQOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood.
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 520.71, ALogP 6.43, HBA 5, HBD 1, PSA 71.89, QED 0.31
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cnccc3CO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: WXWUURITEUPWMN-PCFKBGPBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood.
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 508.66, ALogP 4.97, HBA 6, HBD 2, PSA 92.12, QED 0.39
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C
InChIKey: CUYUGMHVGXPLGA-SWYRRKHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 using 100 nM DAMGO
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.6, ALogP 4.98, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): O=C(O)/C=N/OC(CC1CCCCC1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: HIAYIJZVBAGPMY-WPWMEQJKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 432.52, ALogP 5.91, HBA 5, HBD 1, PSA 81.01, QED 0.34
Compound (SMILES): c1ccc(CCCN2CCC(CCOC(c3ccccc3)c3cccs3)CC2)cc1
InChIKey: UKJZZVOPNOUYAP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against dopamine transporter (DAT) labeled with [3H]WIN-35428 in rat brain striatal membrane.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.63, ALogP 6.59, HBA 3, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(SCC(=O)O)cc2Br)ccc1O
InChIKey: RUHGTYKCAYZMLS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 476.19, ALogP 6.01, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): Cc1cc(NC(Cc2ccccc2)C(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: BECVQSYLFSXWHG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.52, ALogP 6.03, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)c[n+]([O-])cc3C)CC2)CC1
InChIKey: GOONFQIXEZVCEW-URGPHPNLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to CCR5 receptor.
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 557.53, ALogP 4.85, HBA 5, HBD 0, PSA 72.08, QED 0.22
Compound (SMILES): CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)O)CC(F)F
InChIKey: DZERJEVGAUXAKW-XIVBWVOZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.58, ALogP 3.47, HBA 5, HBD 4, PSA 133.83, QED 0.28
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)NC(C)C
InChIKey: IBPJGZMJBIETIK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human renin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 648.81, ALogP 2.11, HBA 7, HBD 5, PSA 165.75, QED 0.17
Compound (SMILES): O=C(O)CCCNS(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: FMVXDYWABZQNQT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]Tyr(SO3H)27]-CCK-8 binding assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 520.59, ALogP 2.66, HBA 7, HBD 6, PSA 178.82, QED 0.05
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(I)c2)C[C@H]1C
InChIKey: LYCSRKIBELQQIZ-SWYRRKHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 using 100 nM DAMGO
Measurement: IC50 = 3378 nM (pChEMBL 5.46999979019165)
Descriptors: MW 545.51, ALogP 5.44, HBA 3, HBD 0, PSA 26.79, QED 0.33
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIKey: DJPVNHLABTYAMF-LSHDLFTRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 495.56, ALogP 4.2, HBA 6, HBD 2, PSA 139.5, QED 0.22
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: IAOUVQRCRUKJNM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D2L in COS7 cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 361.92, ALogP 6.3, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): c1ccc(C(OCCC2CCN(CCCc3cccnc3)CC2)c2ccccc2)cc1
InChIKey: DCJVMJIANHUMED-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against dopamine transporter (DAT) labeled with [3H]WIN-35428 in rat brain striatal membrane.
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.59, ALogP 5.92, HBA 3, HBD 0, PSA 25.36, QED 0.41
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)O)C(=O)OC2
InChIKey: KBARFQMSXJWAKG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPDH type I)
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.23, ALogP 1.26, HBA 7, HBD 4, PSA 159.82, QED 0.39
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CCCc3ccccc3)CC2)c2cccs2)cc1
InChIKey: ZGIZBOLECRDANC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against dopamine transporter (DAT) labeled with [3H]WIN-35428 in rat brain striatal membrane.
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 437.62, ALogP 6.73, HBA 3, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
InChIKey: BUUZKUBXYMPJOM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Compound was tested in vitro for its ability to displace [125 I]Tyr-sauvagine from corticotropin-releasing hormone type 1 receptor in rat cerebellum
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 390.58, ALogP 5.9, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): Cc1cc(CCC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: XYJMLWQDXXLPMK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.41, ALogP 4.94, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Cl)cncc3Cl)CC2)CC1
InChIKey: KUJWYGAYGZNEMX-QFMPWRQOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to CCR5 receptor.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 582.37, ALogP 6.3, HBA 5, HBD 0, PSA 58.03, QED 0.3
Compound (SMILES): CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: ULLAZOQXJHYBMN-IUCZFZMISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 561.58, ALogP 2.85, HBA 6, HBD 4, PSA 150.9, QED 0.24
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Cl)c[n+]([O-])cc3Cl)CC2)CC1
InChIKey: AJWURRMFQLSLOO-BGABXYSRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to CCR5 receptor.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 598.37, ALogP 5.54, HBA 5, HBD 0, PSA 72.08, QED 0.19
Compound (SMILES): O=C1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1Cc1ccccc1
InChIKey: MFHUVBVZMQDBAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 414.51, ALogP 3.03, HBA 5, HBD 1, PSA 70.05, QED 0.5
Compound (SMILES): O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(Cl)cc3)c2)c(Cl)c1
InChIKey: ZGGVWYRGZAGLQW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 466.7, ALogP 5.76, HBA 4, HBD 3, PSA 95.86, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)CC(F)F)C(c1ccccc1)c1ccccc1
InChIKey: NZPMMQUIHRLKAM-JLQWRZHPSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 914.96, ALogP 1.78, HBA 10, HBD 9, PSA 303.57, QED 0.06
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: HCCZVIPVSOHWHY-PRSJUXBDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 894.98, ALogP 1.42, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: JFHKOMDCQBVNHI-GZIVZEMBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 519.45, ALogP 5.6, HBA 4, HBD 2, PSA 96.36, QED 0.32
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCCNS(=O)(=O)c2ccccc2)c1
InChIKey: WHSSOYNNHOWWJE-MFKUBSTISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 464.59, ALogP 4.68, HBA 4, HBD 2, PSA 96.36, QED 0.38
Compound (SMILES): O=C(O)c1ccc(/C=N/OC(c2ccc(OCc3ccc4ccccc4n3)cc2)C2CCCCC2)cc1
InChIKey: HSQXTOAWTDCEHP-UZWMFBFFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 494.59, ALogP 7.18, HBA 5, HBD 1, PSA 81.01, QED 0.2
Compound (SMILES): CCCCC(O/N=C/C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: KAIKQSXHFVUZAS-BUVRLJJBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.46, ALogP 5.13, HBA 5, HBD 1, PSA 81.01, QED 0.38
Compound (SMILES): C=CCC(O/N=C(\C)C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: DJOMLHWPUVGSAV-PCLIKHOPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.44, ALogP 4.91, HBA 5, HBD 1, PSA 81.01, QED 0.32