lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1
InChIKey: WVKGGZXCUUYLIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of tritium labeled ligand from human PPARalpha by SPA assay
Measurement: IC50 = 4684 nM (pChEMBL 5.329999923706055)
Descriptors: MW 492.57, ALogP 5.19, HBA 6, HBD 1, PSA 102.1, QED 0.42
Compound (SMILES): C#CCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1
InChIKey: KZTWWKBUXGHLOG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of tritium labeled ligand from human PPARalpha by SPA assay
Measurement: IC50 = 8399 nM (pChEMBL 5.079999923706055)
Descriptors: MW 488.54, ALogP 4.42, HBA 6, HBD 1, PSA 102.1, QED 0.45
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)OCC(C)C)C2
InChIKey: ZGYKSGFEFIEJCW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of tritium labeled ligand from human PPARalpha by SPA assay
Measurement: IC50 = 3415 nM (pChEMBL 5.46999979019165)
Descriptors: MW 506.6, ALogP 5.44, HBA 6, HBD 1, PSA 102.1, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)Cc3ccccc3)c2c1
InChIKey: IFRNCHRBJMIVBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 294.4, ALogP 3.85, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): COc1ccc2c(CCN(C)C)cn(S(=O)(=O)c3ccccc3)c2c1
InChIKey: SYILXMORBUBUPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.46, ALogP 2.99, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): CN(C)CCc1c2n(c3ccccc13)S(=O)(=O)c1ccccc1-2
InChIKey: RMDVLYWQLPVFAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 326.42, ALogP 2.96, HBA 4, HBD 0, PSA 42.31, QED 0.58
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cccc(C(=O)C(F)(F)F)c2)o1
InChIKey: SNZSJZIWVONPEX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 429.44, ALogP 6.46, HBA 4, HBD 0, PSA 60.17, QED 0.27
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O
InChIKey: FCFNRCROJUBPLU-DNDCDFAISA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: TP_TRANSPORTER: increase in dihydrofluorescein intracellular accumulation (dihydrofluorescein: 1 uM) in SK-E2 cells (expressing BSEP)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1111.34
Compound (SMILES): NC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: UDCOFTGPNZNXSW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.46, ALogP 4.82, HBA 4, HBD 1, PSA 86.19, QED 0.41
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc[nH]1
InChIKey: JSHPCVXIXZUURL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 214.27, ALogP 1.99, HBA 1, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1ccc[nH]1
InChIKey: OPVTYGJORIMKNX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 228.29, ALogP 2.33, HBA 1, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc[nH]1
InChIKey: FQRIYWSUESDLNK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 228.29, ALogP 2.38, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): CN(CCCc1ccccc1)C(=O)c1ccc[nH]1
InChIKey: PPAJQNYKCDSXEM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 242.32, ALogP 2.72, HBA 1, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccc[nH]1
InChIKey: KBYBNLUYYDZWAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 242.32, ALogP 2.77, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)c1ccc[nH]1
InChIKey: RANOYQDBFSPKIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 256.35, ALogP 3.11, HBA 1, HBD 1, PSA 36.1, QED 0.79
Compound (SMILES): COc1cc(CCc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: SZQRKCJVKBRNLO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS
Measurement: IC50 = 90200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 304.35, ALogP 1.45, HBA 7, HBD 2, PSA 105.51, QED 0.83
Compound (SMILES): COc1cc(CC#Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: WIXBZQPHDDQZMI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.35, ALogP 1.26, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: VUVQZGRXZQQJSL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.43, ALogP 5.63, HBA 5, HBD 0, PSA 86.24, QED 0.2
Compound (SMILES): Nc1ccccc1-c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: VHWRVXJXQJGKCG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 348.45, ALogP 5.3, HBA 4, HBD 1, PSA 69.12, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(O)c(O)c1
InChIKey: XESZUVZBAMCAEJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 166.22, ALogP 2.4, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: WJIMEKODTQDGFJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 328.37, ALogP 1.57, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COc1cc(C(C)C#Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: SZUKDSREWMWEHD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR-TS
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 328.37, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COC(=O)c1ccccc1-c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: BVYCAKRFEFPFPH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.47, ALogP 5.5, HBA 5, HBD 0, PSA 69.4, QED 0.26
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccc2C(=O)O)o1
InChIKey: VUJNAFDBKSPYIU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 377.44, ALogP 5.42, HBA 4, HBD 1, PSA 80.4, QED 0.38
Compound (SMILES): c1ccc(CN2CCOCCOCCOCCOCC2)cc1
InChIKey: NYMNSQXENSRWHC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.41, ALogP 1.57, HBA 5, HBD 0, PSA 40.16, QED 0.83
Compound (SMILES): c1ccc(CNCc2ccc[nH]2)cc1
InChIKey: YOGRUDYQEJQNLR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 186.26, ALogP 2.3, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc[nH]1
InChIKey: XQZWJHDHWFGAPS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 200.29, ALogP 2.65, HBA 1, HBD 1, PSA 19.03, QED 0.8
Compound (SMILES): Cn1cccc1CNCc1ccccc1
InChIKey: RFBDIJWXYJNKSB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 200.29, ALogP 2.31, HBA 2, HBD 1, PSA 16.96, QED 0.8
Compound (SMILES): CN(Cc1ccccc1)Cc1cccn1C
InChIKey: MQECFYXUIGHGIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 214.31, ALogP 2.66, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1CCO
InChIKey: QESHSZWKJULSAR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition against Cytochrome P450 2C9
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 383.75, ALogP 4.11, HBA 3, HBD 3, PSA 73.32, QED 0.64
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: RUQVXLIOJPKNCM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 342.4, ALogP 2.13, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccc2F)o1
InChIKey: VNIXKUPUOKDAMU-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.42, ALogP 5.86, HBA 3, HBD 0, PSA 43.1, QED 0.36
Compound (SMILES): COc1ccccc1-c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: OJSBYACDUHKDQN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.46, ALogP 5.73, HBA 4, HBD 0, PSA 52.33, QED 0.34
Compound (SMILES): c1ccc(CCNCc2ccc[nH]2)cc1
InChIKey: HKFLTDDIRURSLM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 200.29, ALogP 2.35, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): CN(CCc1ccccc1)Cc1ccc[nH]1
InChIKey: GFGGPQWFSJTTRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 214.31, ALogP 2.69, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): CN(CCCc1ccccc1)Cc1ccc[nH]1
InChIKey: VRVKOFWAERZEIX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 228.34, ALogP 3.08, HBA 1, HBD 1, PSA 19.03, QED 0.8
Compound (SMILES): CN(CCCCc1ccccc1)Cc1ccc[nH]1
InChIKey: XTGCHRQZDOHQJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 242.37, ALogP 3.47, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccc2O)o1
InChIKey: GTXPWUDHFBBHPF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.43, ALogP 5.42, HBA 4, HBD 1, PSA 63.33, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: HRIZEWKXUSOTQT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 412.51, ALogP 4.36, HBA 5, HBD 1, PSA 103.26, QED 0.39
Compound (SMILES): CC(NC(=O)c1ccc[nH]1)c1ccccc1
InChIKey: ZCDCLWRYDWKALM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 214.27, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): CC(c1ccccc1)N(C)C(=O)c1ccc[nH]1
InChIKey: MNAJWQKBXWQTKI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 228.29, ALogP 2.85, HBA 1, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): CC(c1ccccc1)N(C)Cc1ccc[nH]1
InChIKey: MATHJIWIZSVRKN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 214.31, ALogP 3.21, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): C[C@@H](NC(=O)c1ccc[nH]1)C1CCCCC1
InChIKey: MUAOMDYUFLUYAH-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 220.32, ALogP 2.71, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): COc1cc(C(O)C#Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: CHQKJSKTNSOLMY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 330.34, ALogP 0.75, HBA 8, HBD 3, PSA 125.74, QED 0.7
Compound (SMILES): COc1cc(C(O)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: MRGVCWULZNEIIL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 344.37, ALogP 1.06, HBA 8, HBD 3, PSA 125.74, QED 0.7
Compound (SMILES): NC(=O)c1ccccc1-c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: IZJRXEBLZDQURD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.46, ALogP 4.82, HBA 4, HBD 1, PSA 86.19, QED 0.41
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccc2C(=O)C(F)(F)F)o1
InChIKey: YZUZJEBJPIUSPA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.44, ALogP 6.46, HBA 4, HBD 0, PSA 60.17, QED 0.27
Compound (SMILES): C[C@H](NC(=O)c1ccc[nH]1)C1CCCCC1
InChIKey: MUAOMDYUFLUYAH-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 220.32, ALogP 2.71, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): C[C@H](C1CCCCC1)N(C)C(=O)c1ccc[nH]1
InChIKey: KLBQGOXWMAAINP-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 234.34, ALogP 3.06, HBA 1, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): C[C@@H](C1CCCCC1)N(C)C(=O)c1ccc[nH]1
InChIKey: KLBQGOXWMAAINP-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 234.34, ALogP 3.06, HBA 1, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): C[C@H](C1CCCCC1)N(C)Cc1ccc[nH]1
InChIKey: HYZGPTYBESHBBA-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 220.36, ALogP 3.42, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): N#Cc1ccccc1-c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: MSPDKDPNQMFJKX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.44, ALogP 5.59, HBA 4, HBD 0, PSA 66.89, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: ZRLZJOGIGHXUEI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 378.43, ALogP 5.63, HBA 5, HBD 0, PSA 86.24, QED 0.2
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@@H](C)[C@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O
InChIKey: QPTWRYOQVNBAPE-HDIRQHKQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28037
Assay: Displacement of [3H]1,25-(OH)2D3 from vitamin D receptor in bovine thymus
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): C#CCNC(=O)c1ccc[nH]1
InChIKey: AXGVGNDEKWILLM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 148.16, ALogP 0.38, HBA 1, HBD 2, PSA 44.89, QED 0.58
Compound (SMILES): C#CCN(C)C(=O)c1cccn1C
InChIKey: GPDGFLUBBBVCJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 176.22, ALogP 0.73, HBA 2, HBD 0, PSA 25.24, QED 0.61
Compound (SMILES): C#CCNCc1ccc[nH]1
InChIKey: KRAVBWUZLLIIPH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 134.18, ALogP 0.74, HBA 1, HBD 2, PSA 27.82, QED 0.46
Compound (SMILES): C#CCN(C)Cc1ccc[nH]1
InChIKey: PFQFUSNKIZWHOA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 148.21, ALogP 1.08, HBA 1, HBD 1, PSA 19.03, QED 0.64
Compound (SMILES): COc1cc(C(C#Cc2cnc(N)nc2N)OC)cc(OC)c1OC
InChIKey: NNNYFCIIRWDOAU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 344.37, ALogP 1.41, HBA 8, HBD 2, PSA 114.74, QED 0.78
Compound (SMILES): COc1cc(C(C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC
InChIKey: WGUCJULKGMTPOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR expressed in mouse M15 cells assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 358.4, ALogP 1.71, HBA 8, HBD 2, PSA 114.74, QED 0.78
Compound (SMILES): Nc1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: FFYPIAWDEMJSQC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.45, ALogP 5.3, HBA 4, HBD 1, PSA 69.12, QED 0.32
Compound (SMILES): C#CCN(C)Cc1cccn1C
InChIKey: JMIQTVVTXCRGJS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 162.24, ALogP 1.09, HBA 2, HBD 0, PSA 8.17, QED 0.6
Compound (SMILES): COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: RUQVXLIOJPKNCM-JTQLQIEISA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 342.4, ALogP 2.13, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: NLMLYHBPAHKJHY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.47, ALogP 5.5, HBA 5, HBD 0, PSA 69.4, QED 0.26
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: PLRNXYASTRYASJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.44, ALogP 5.42, HBA 4, HBD 1, PSA 80.4, QED 0.38
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@@H](C)[C@H](CC)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O
InChIKey: IYCUGJQSSZMXLX-CYIGVACPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28037
Assay: Displacement of [3H]1,25-(OH)2D3 from vitamin D receptor in bovine thymus
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 444.7, ALogP 6.34, HBA 3, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@@H](C)[C@H](CCCC)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O
InChIKey: GZXFNDMZTDZSBF-VODAMZDDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28037
Assay: Displacement of [3H]1,25-(OH)2D3 from vitamin D receptor in bovine thymus
Measurement: EC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 472.75, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.33
Compound (SMILES): C#Cc1ccc(C#Cc2ccc(C(=O)OCC3(CO)CC(=C(C)C)C(=O)O3)cc2)cc1
InChIKey: XUVDMXLUXOKWKF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha
Measurement: Ki = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 414.46, ALogP 3.24, HBA 5, HBD 1, PSA 72.83, QED 0.47
Compound (SMILES): C#Cc1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OCC4(CO)CC(=C(C)C)C(=O)O4)cc3)cc2)cc1
InChIKey: YZQGDEKAVHJHKM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 514.58, ALogP 4.64, HBA 5, HBD 1, PSA 72.83, QED 0.31
Compound (SMILES): COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: RUQVXLIOJPKNCM-SNVBAGLBSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.4, ALogP 2.13, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cccc(O)c2)o1
InChIKey: RTBHOZQWSHSKQV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.43, ALogP 5.42, HBA 4, HBD 1, PSA 63.33, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: NBRGHYDUKUTOFG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.51, ALogP 4.36, HBA 5, HBD 1, PSA 103.26, QED 0.39
Compound (SMILES): COc1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OCC4(CO)CC(=C(C)C)C(=O)O4)cc3)cc2)cc1
InChIKey: XWJRPWHLXZORBV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha
Measurement: Ki = 5.88 nM (pChEMBL 8.229999542236328)
Descriptors: MW 520.58, ALogP 4.67, HBA 6, HBD 1, PSA 82.06, QED 0.3
Compound (SMILES): COC(=O)COc1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OCC4(CO)CC(=C(C)C)C(=O)O4)cc3)cc2)cc1
InChIKey: CSEOVMZUKDGZND-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 578.62, ALogP 4.21, HBA 8, HBD 1, PSA 108.36, QED 0.19
Compound (SMILES): COC(=O)COc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4ccc(C(=O)OCC5(CO)CC(=C(C)C)C(=O)O5)cc4)cc3)cc2)cc1
InChIKey: NYJOQTLDVFCOOV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha
Measurement: Ki = 126.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 678.74, ALogP 5.61, HBA 8, HBD 1, PSA 108.36, QED 0.12
Compound (SMILES): COC(=O)CCCCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OCC4(CO)CC(=C(C)C)C(=O)O4)cc3)cc2)cc1
InChIKey: SRUKHZJJQCUVKU-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 775, ALogP 9.67, HBA 8, HBD 1, PSA 108.36, QED 0.04
Compound (SMILES): CC(C)=C1CC(CO)(COC(=O)c2ccc(C#Cc3ccc(C#Cc4ccc(OCCOCCOCCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc4)cc3)cc2)OC1=O
InChIKey: STPXTAYUEYOVFL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha
Measurement: Ki = 111.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 866.02, ALogP 6.05, HBA 13, HBD 1, PSA 156.36, QED 0.05
Compound (SMILES): CC(C)=C1CC(CO)(COC(=O)c2ccc(C#Cc3ccc(C#Cc4ccc(OCCOCCOCCOC(=O)N(CC(=O)O)CC(=O)O)cc4)cc3)cc2)OC1=O
InChIKey: GYEOBZKKQGJLEG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha
Measurement: Ki = 1391 nM (pChEMBL 5.860000133514404)
Descriptors: MW 797.81, ALogP 3.68, HBA 12, HBD 3, PSA 204.66, QED 0.06
Compound (SMILES): O=c1nc2oc(-c3cccc(O)c3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: HDOMTYGIAXABKT-NWANDNLSSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibition of VZV thymidine kinase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 344.32, ALogP 1, HBA 8, HBD 3, PSA 117.95, QED 0.65
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cccc(F)c2)o1
InChIKey: WQCULMFTJFIQCX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.42, ALogP 5.86, HBA 3, HBD 0, PSA 43.1, QED 0.36
Compound (SMILES): COc1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: JEYHVMNCHCSLCT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.46, ALogP 5.73, HBA 4, HBD 0, PSA 52.33, QED 0.34
Compound (SMILES): Nc1nc(=O)c2ncn(CCC(CO)CF)c2[nH]1
InChIKey: CEIVUGLBKBWVAE-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of recombinant HSV-1 TK assessed as [CH3-H3]dThd phosphorylation
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 255.25, ALogP -0.33, HBA 6, HBD 3, PSA 109.82, QED 0.68
Compound (SMILES): CCCCCCCCCC(=O)OCC1(CO)CC(=C(C)C)C(=O)O1
InChIKey: LHXHKCYATOMPHG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.46, ALogP 3.68, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1)c1ccc[nH]1
InChIKey: MZPAQCAPWLAKSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAOA by fluorometric assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 186.21, ALogP 2.27, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C(O)c1ccc(-c2cnc(C(O)CCCCCCc3ccccc3)o2)nc1
InChIKey: WEVAVNZTBMYBJH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.44, ALogP 4.66, HBA 5, HBD 2, PSA 96.45, QED 0.5
Compound (SMILES): NC(=O)c1cccc(-c2cnc(C(O)CCCCCCc3ccccc3)o2)n1
InChIKey: LMNHLVODNPUVQB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 379.46, ALogP 4.06, HBA 5, HBD 2, PSA 102.24, QED 0.52
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4cncnc4)cc3)ccc21
InChIKey: NDYAVUSEOIDPAZ-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.47, ALogP 4.5, HBA 5, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): COc1ncc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)c(OC)n1
InChIKey: SWENZDIIKXTYTP-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 4.51, HBA 7, HBD 1, PSA 100, QED 0.41
Compound (SMILES): COc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)cc1
InChIKey: UDHKCBXBANIODD-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 5.73, HBA 4, HBD 0, PSA 52.33, QED 0.34
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(O)cc2)o1
InChIKey: LYWGIAKTUZDFAK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.43, ALogP 5.42, HBA 4, HBD 1, PSA 63.33, QED 0.41
Compound (SMILES): NC(=O)c1ccc(-c2cnc(C(O)CCCCCCc3ccccc3)o2)nc1
InChIKey: SGCDGOIXEMZDBH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.46, ALogP 4.06, HBA 5, HBD 2, PSA 102.24, QED 0.52
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccccc3)ccc21
InChIKey: MLIMBSAWKFKEOR-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.39, ALogP 4.04, HBA 3, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): Cc1cccc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)n1
InChIKey: JPMPBRCMWMZEJM-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 417.51, ALogP 5.41, HBA 4, HBD 1, PSA 68.65, QED 0.47
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4ccc(C(F)(F)F)cn4)cc3)ccc21
InChIKey: FRMOQCTZEMXUFQ-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 471.48, ALogP 6.12, HBA 4, HBD 1, PSA 68.65, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)cc1
InChIKey: HJWOQYUOVBMTHU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 412.51, ALogP 4.36, HBA 5, HBD 1, PSA 103.26, QED 0.39
Compound (SMILES): NC(=O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)cc1
InChIKey: ARGRFJQYTPIDDM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 376.46, ALogP 4.82, HBA 4, HBD 1, PSA 86.19, QED 0.41
Compound (SMILES): COc1cc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc(OC)n1
InChIKey: GZXPZNRGZSEVND-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.46, ALogP 4.52, HBA 7, HBD 0, PSA 87.34, QED 0.35
Compound (SMILES): CCc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
InChIKey: LYPKERHLQHPCFM-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 354.45, ALogP 4.6, HBA 3, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(C(F)(F)F)cc3)ccc21
InChIKey: CATHVUDVAOYDLM-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 394.39, ALogP 5.06, HBA 3, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): CCCc1cc(-c2nccs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VCBBROSSYZDABH-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.59, ALogP 6.12, HBA 5, HBD 1, PSA 68.65, QED 0.36
Compound (SMILES): COc1cc(-c2nccs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: YKDMIPMJDYHYSQ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 439.53, ALogP 5.17, HBA 6, HBD 1, PSA 77.88, QED 0.44
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(C(=O)C(F)(F)F)cc2)o1
InChIKey: PXPNASDGWRDRRC-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.44, ALogP 6.46, HBA 4, HBD 0, PSA 60.17, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)cc1
InChIKey: NWKAGRFQZYTCQZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.44, ALogP 5.59, HBA 4, HBD 0, PSA 66.89, QED 0.37
Compound (SMILES): COc1ncc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c(OC)n1
InChIKey: SJMDEKOYAAGHHD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 395.46, ALogP 4.52, HBA 7, HBD 0, PSA 87.34, QED 0.35
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2nnn[nH]2)o1
InChIKey: LGWSMDRSDIZZTD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 325.37, ALogP 3.23, HBA 6, HBD 1, PSA 97.56, QED 0.48
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(OC(F)(F)F)cc3)ccc21
InChIKey: CNPISPPVRJLPAM-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.39, ALogP 4.94, HBA 4, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): COc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
InChIKey: KDDVVMGPAUERNP-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 4.05, HBA 4, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): O=c1[nH]c2ccc([S+]([O-])CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1
InChIKey: FCBQJNCAKZSIAH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.49, ALogP 3.32, HBA 4, HBD 1, PSA 72.3, QED 0.64
Compound (SMILES): Cc1cccnc1-c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: HEPNJQHVFLSRJH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.45, ALogP 5.42, HBA 4, HBD 0, PSA 55.99, QED 0.38
Compound (SMILES): Cc1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: ZZFYSIWCDNANCX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 348.45, ALogP 5.42, HBA 4, HBD 0, PSA 55.99, QED 0.38
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)o1
InChIKey: WOSAIFPIMCRMHO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 512.65, ALogP 8.08, HBA 6, HBD 0, PSA 86.2, QED 0.1
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncco1
InChIKey: GWMQJJIAUUBGNE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 257.33, ALogP 4.05, HBA 3, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): CCOc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
InChIKey: ILAWTYKZSXTVGV-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 4.44, HBA 4, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): N#Cc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
InChIKey: AHBPKNKENOKHET-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by FRET assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 351.4, ALogP 3.91, HBA 4, HBD 1, PSA 79.55, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c2c1
InChIKey: WAUCNDQNILDAKL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human NR1a/NR2B receptor expressed in mouse fibroblast LMTK cells assessed as inhibition of Glu/Gly induced Ca2+ influx
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 398.53, ALogP 3.39, HBA 4, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: VWPPMWZJHIIAFS-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 5.42, HBA 4, HBD 0, PSA 55.99, QED 0.38
Compound (SMILES): Cc1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: DEUJPRBSWMXMKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 348.45, ALogP 5.42, HBA 4, HBD 0, PSA 55.99, QED 0.38
Compound (SMILES): O=C(O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: YYZORCCDLMGZTQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 301.34, ALogP 3.75, HBA 4, HBD 1, PSA 80.4, QED 0.56
Compound (SMILES): COC(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: BIKPWTFTYRRSPI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 315.37, ALogP 3.84, HBA 5, HBD 0, PSA 69.4, QED 0.4
Compound (SMILES): NC(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: IYTXGVNGLIICHG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 300.36, ALogP 3.15, HBA 4, HBD 1, PSA 86.19, QED 0.57
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4ccccc4)cc3)ccc21
InChIKey: FBCPHTWVGJEMIA-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 5.71, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): Cc1cccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)c1
InChIKey: NWTGXSVYKLAVJS-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 4.35, HBA 3, HBD 1, PSA 55.76, QED 0.73