lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2cccs2)nc2sc(CN3CCOCC3)cc12
InChIKey: DOMXNZRQNDUQIV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 332.45, ALogP 2.83, HBA 7, HBD 1, PSA 64.27, QED 0.8
Compound (SMILES): Nc1nc(-c2cocn2)nc2sc(CN3CC=CC3)cc12
InChIKey: PLGPALCZLDUTJN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 299.36, ALogP 2.3, HBA 7, HBD 1, PSA 81.07, QED 0.75
Compound (SMILES): Nc1nc(-c2cocn2)nc2sc(CN3CC=CCC3)cc12
InChIKey: UKRNRNMDRCEQEN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 313.39, ALogP 2.69, HBA 7, HBD 1, PSA 81.07, QED 0.75
Compound (SMILES): Nc1nc(-c2cc3ccccc3o2)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: FCGAKHXBRHDRBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 382.46, ALogP 4.62, HBA 6, HBD 1, PSA 68.18, QED 0.56
Compound (SMILES): Nc1nc(-c2ccccc2)nc2sc(CN3CCOCC3)cc12
InChIKey: YGJYAYOQTQTOSH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 326.43, ALogP 2.77, HBA 6, HBD 1, PSA 64.27, QED 0.8
Compound (SMILES): Nc1nc(-c2cccc(F)c2)nc2sc(CN3CCOCC3)cc12
InChIKey: JSPLCLKAKPTMCQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.42, ALogP 2.91, HBA 6, HBD 1, PSA 64.27, QED 0.79
Compound (SMILES): Nc1nc(-c2cccc(Cl)c2)nc2sc(CN3CCOCC3)cc12
InChIKey: JBHMYMIUMBHKCC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.87, ALogP 3.43, HBA 6, HBD 1, PSA 64.27, QED 0.77
Compound (SMILES): Nc1nc(-c2cc(F)cc(F)c2)nc2sc(CN3CCOCC3)cc12
InChIKey: METFCUFMKYFOQM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 362.4, ALogP 3.05, HBA 6, HBD 1, PSA 64.27, QED 0.78
Compound (SMILES): Nc1nc(-c2ccc(F)c(F)c2)nc2sc(CN3CCOCC3)cc12
InChIKey: HXJVUUOOTHCIDN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 362.4, ALogP 3.05, HBA 6, HBD 1, PSA 64.27, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(CN4CC=CC4)sc3n2)c1
InChIKey: VSGVXLNJKUNUDA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 333.42, ALogP 3.18, HBA 6, HBD 1, PSA 78.83, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)c1
InChIKey: LYQJNASPQIZIPN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 351.44, ALogP 2.64, HBA 7, HBD 1, PSA 88.06, QED 0.78
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIKey: GJAXHPORTDEMDX-OKILXGFUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 377.52, ALogP 4.58, HBA 6, HBD 1, PSA 78.83, QED 0.72
Compound (SMILES): CC(C)C[C@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: PBKZFAANHLYJOZ-SFYZADRCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human NEP using N-Dansyl-D-Ala-Gly-p-nitro-Phe-Gly as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.27, ALogP -0.31, HBA 4, HBD 4, PSA 123.93, QED 0.47
Compound (SMILES): O=C(NCC[C@H]1CN[C@@H](Cc2ccccc2)CN1)NC12CC3CC(CC(C3)C1)C2
InChIKey: SJPFABYPAUVKDJ-XMDMRYHASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 396.58, ALogP 2.82, HBA 3, HBD 4, PSA 65.19, QED 0.6
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCNCC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: SEMBOZIKTQWGIH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 133.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 382.51, ALogP 2.82, HBA 3, HBD 3, PSA 73.47, QED 0.75
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: YCYCMTGFEMEMEP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 424.55, ALogP 3.08, HBA 3, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: IUEIOLBUSUYVPC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 482.63, ALogP 4.47, HBA 4, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: FKCGYQJANUYATR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 460.6, ALogP 2.49, HBA 4, HBD 2, PSA 98.82, QED 0.72
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: VNCRTTJVTTYBLM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.55, ALogP 3.08, HBA 3, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: APVJVVBLIUCWRK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 482.63, ALogP 4.47, HBA 4, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: RAZBWARDWGQZHN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 460.6, ALogP 2.49, HBA 4, HBD 2, PSA 98.82, QED 0.72
Compound (SMILES): CC(=O)N1CCN(CCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c3cccnc23)CC1
InChIKey: DDMYKFIFPVZNFV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 505.66, ALogP 4.26, HBA 5, HBD 2, PSA 86.8, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c3cccnc23)CC1
InChIKey: FZKOKRYREFVYJO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 563.74, ALogP 5.65, HBA 6, HBD 2, PSA 96.03, QED 0.42
Compound (SMILES): O=C(NC1CCN(C(=O)CCC(=O)N2CCNCC2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: YZKPSUUUOPBKBE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 445.61, ALogP 1.46, HBA 4, HBD 3, PSA 93.78, QED 0.6
Compound (SMILES): CC(=O)N1CCN(C(=O)CCC(=O)N2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)CC1
InChIKey: GEUHGQUBATVBTI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 487.65, ALogP 1.72, HBA 4, HBD 2, PSA 102.06, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)CC1
InChIKey: NKMXEVNFPSQICQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 545.73, ALogP 3.1, HBA 5, HBD 2, PSA 111.29, QED 0.55
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1CCNCC1
InChIKey: KGEDCDWEUNNRDR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 263.38, ALogP 1.57, HBA 2, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): CC(=O)N1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: NOCYPOKOYJWLMV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 305.42, ALogP 1.83, HBA 2, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: FTAAMJNYRDPADG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 363.5, ALogP 3.22, HBA 3, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): CN1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: BWORWCZZSVXPTI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 277.41, ALogP 1.91, HBA 2, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): CC(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: OAABLDQDNURULE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 467.65, ALogP 4.55, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: ITPPJZDFZQRDGF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 525.73, ALogP 5.94, HBA 5, HBD 1, PSA 71.11, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIKey: ITHPASXKPAWQHC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 503.71, ALogP 3.97, HBA 5, HBD 1, PSA 78.95, QED 0.49
Compound (SMILES): CNC(=O)c1cc2c(cc1C(=O)NC[C@H](NS(=O)(=O)c1c(Cl)sc(Cl)c1Br)C(=O)OC(C)(C)C)CN(C(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1)C2
InChIKey: CYSWDCPZOPRRBM-DEOSSOPVSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Inhibition of c-Myc/Max (unknown origin) DNA-binding activity preincubated for 1 hr followed by DNA addition measured after 15 mins by electrophoretic mobility shift assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 895.72, ALogP 5.87, HBA 10, HBD 3, PSA 180.52, QED 0.23
Compound (SMILES): CC(C)c1ccc(/C=C2\SC(=S)N(CN3CCCCC3)C2=O)cc1
InChIKey: BSYFJKQUWXSFDJ-ATVHPVEESA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of c-MYC in human HL60 cells by chemiluminescence assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 360.55, ALogP 4.45, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1
InChIKey: AARUNXNNAZIAQK-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Inhibition of c-Myc/Max (unknown origin) DNA-binding activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 432.43, ALogP 4.42, HBA 6, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1
InChIKey: YPPNLSKYXDXQGD-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Inhibition of c-Myc/Max (unknown origin) DNA-binding activity
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 526.89, ALogP 4.89, HBA 9, HBD 1, PSA 116.55, QED 0.24
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: QRKTUJKCVIQROM-LJFKNHCYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 complex (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 458.38, ALogP 3.67, HBA 10, HBD 3, PSA 182.5, QED 0.16
Compound (SMILES): O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(O)noc2c1
InChIKey: DALCQQSLNPLQFZ-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 bZIP domain DNA binding activity (unknown origin) by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 517.53, ALogP 5.39, HBA 8, HBD 3, PSA 139.32, QED 0.24
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3cc4cc(NC(=O)c5cc(NC(=O)OC(C)(C)C)cs5)ccc4[nH]3)ccc2[nH]1
InChIKey: CQODNOVJWWINRW-UHFFFAOYSA-N
Target: Lymphoid enhancer-binding factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJU2
Assay: Inhibition of LEF-1-mediated gene transcription in HEK293 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 573.63, ALogP 6.35, HBA 7, HBD 5, PSA 154.41, QED 0.15
Compound (SMILES): COC(=O)c1cnc2ccc(NC(=O)c3ccc4c(c3)c3cc(NC(=O)c5cc6cc(NC(=O)CCCN(C)C)ccc6o5)ccc3n4C)cc2c1
InChIKey: BEGZPRLTLFWYBR-UHFFFAOYSA-N
Target: Lymphoid enhancer-binding factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJU2
Assay: Inhibition of LEF-1-mediated gene transcription in HEK293 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 696.76, ALogP 7.2, HBA 9, HBD 3, PSA 147.8, QED 0.13
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O
InChIKey: CJGCLILUEYOGAO-FNRPHRCSSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of c-FOS/AP1 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1033.15
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: IYAYHZZWYNXHEQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.36, ALogP 4.27, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): NC(=O)c1ccc2c(c1)CCc1cc([N+](=O)[O-])ccc1N2
InChIKey: XZMHWRHCUIVASE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human full length SIRT2 using fluorescent ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 283.29, ALogP 2.54, HBA 4, HBD 2, PSA 98.26, QED 0.65
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc2c(c1)Nc1ccccc1CC2
InChIKey: SSHCWPYEEBMNBO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human full length SIRT2 using fluorescent ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 330.45, ALogP 3.61, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CC(C)(C)NC(=O)c1ccc2c(c1)CCc1ccccc1N2
InChIKey: LRQXYRXAEDMTKV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human full length SIRT2 using fluorescent ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 4.06, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CN1c2ccc(C(N)=O)cc2CCc2cc([N+](=O)[O-])ccc21
InChIKey: CBKAMARUXYNQMX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human full length SIRT2 using fluorescent ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 297.31, ALogP 2.56, HBA 4, HBD 1, PSA 89.47, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2C1c1cccs1
InChIKey: PGQCIGAQWNRWBJ-DHDCSXOGSA-N
Target: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WKG5
Assay: Inhibition of Mycobacterium tuberculosis H37Rv IspF expressed in Escherichia coli XL1-Blue measured for 30 mins by photometric plate reader analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 584.31, ALogP 4.09, HBA 8, HBD 1, PSA 80.89, QED 0.47
Compound (SMILES): NC(=O)c1cccc(-c2ccc3oc(NC4CCCCC4)nc3c2)c1
InChIKey: DQZQTKMOTSNKDI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 4.34, HBA 4, HBD 2, PSA 81.15, QED 0.74
Compound (SMILES): c1ccc(-c2ccc3oc(NC4CCCCC4)nc3c2)cc1
InChIKey: GBYZGMLTGFNOPN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.38, ALogP 5.24, HBA 3, HBD 1, PSA 38.06, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc3oc(NC4CCCCC4)nc3c2)cc1C
InChIKey: JLDFFOCTFUXWEN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 336.44, ALogP 5.56, HBA 4, HBD 1, PSA 47.29, QED 0.68
Compound (SMILES): N#Cc1cc(-c2ccc3oc(NC4CCCCC4)nc3c2)ccc1O
InChIKey: QLQDDSOZPWOBQH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 333.39, ALogP 4.82, HBA 5, HBD 2, PSA 82.08, QED 0.72
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(NC5CCCCC5)nc4c3)ccc21
InChIKey: AKTNZMGRTJYCJQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 345.45, ALogP 5.73, HBA 4, HBD 1, PSA 42.99, QED 0.52
Compound (SMILES): c1cc2cc(-c3ccc4oc(NC5CCCCC5)nc4c3)cnc2[nH]1
InChIKey: SYPDDRWCHZSHKA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.41, ALogP 5.12, HBA 4, HBD 2, PSA 66.74, QED 0.55
Compound (SMILES): c1cnc2ccc(-c3ccc4oc(NC5CCCCC5)nc4c3)cc2c1
InChIKey: QEAMWHTZZRBLLX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.43, ALogP 5.79, HBA 4, HBD 1, PSA 50.95, QED 0.51
Compound (SMILES): CCn1ccc2cc(-c3ccc4oc(NC5CCCCC5)nc4c3)ccc21
InChIKey: CUMDRSHEJCGNBD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 359.47, ALogP 6.21, HBA 4, HBD 1, PSA 42.99, QED 0.47
Compound (SMILES): c1cc2c(ccn2C2COC2)cc1-c1ccc2oc(NC3CCCCC3)nc2c1
InChIKey: ATNLCKBJTFOCRR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 387.48, ALogP 5.77, HBA 5, HBD 1, PSA 52.22, QED 0.48
Compound (SMILES): NC(=O)Cn1ccc2cc(-c3ccc4oc(NC5CCCCC5)nc4c3)ccc21
InChIKey: OTGUYVHQMJCOLX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 388.47, ALogP 4.68, HBA 5, HBD 2, PSA 86.08, QED 0.52
Compound (SMILES): Cn1ncc2cc(-c3ccc4oc(NC5CCCCC5)nc4c3)ccc21
InChIKey: RYJMOMWVULKBHW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 346.43, ALogP 5.13, HBA 5, HBD 1, PSA 55.88, QED 0.56
Compound (SMILES): Cn1ncc2c(-c3ccc4oc(NC5CCCCC5)nc4c3)cccc21
InChIKey: WSWJJFXKNTYIPJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 346.43, ALogP 5.13, HBA 5, HBD 1, PSA 55.88, QED 0.56
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(Nc5ccccc5)nc4c3)ccc21
InChIKey: DGCFWRXRNYMGTP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 339.4, ALogP 5.73, HBA 4, HBD 1, PSA 42.99, QED 0.46
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(Cc5ccccc5)nc4c3)ccc21
InChIKey: DHQZJNHOPSHAGM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 338.41, ALogP 5.58, HBA 3, HBD 0, PSA 30.96, QED 0.43
Compound (SMILES): CN(c1ccccc1)c1nc2cc(-c3ccc4c(ccn4C)c3)ccc2o1
InChIKey: MVYARKAUCYWWLH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 353.43, ALogP 5.75, HBA 4, HBD 0, PSA 34.2, QED 0.41
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(Nc5ccc(F)cc5)nc4c3)ccc21
InChIKey: GBEKMJOSZOOGON-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 357.39, ALogP 5.87, HBA 4, HBD 1, PSA 42.99, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc3cc(-c4ccc5c(ccn5C)c4)ccc3o2)cc1
InChIKey: WIZPMKGFLYYGKW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.42, ALogP 5.74, HBA 5, HBD 1, PSA 52.22, QED 0.44
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(Nc5ccccn5)nc4c3)ccc21
InChIKey: AYGVHFFGSLVLJJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 340.39, ALogP 5.13, HBA 5, HBD 1, PSA 55.88, QED 0.49
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(Nc5cccnc5)nc4c3)ccc21
InChIKey: ODXFEAFCJQNKMH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 340.39, ALogP 5.13, HBA 5, HBD 1, PSA 55.88, QED 0.49
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(Nc5ccncc5)nc4c3)ccc21
InChIKey: KLIJMIQWFKBBKO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.39, ALogP 5.13, HBA 5, HBD 1, PSA 55.88, QED 0.49
Compound (SMILES): CNc1nc2cc(-c3ccc4c(ccn4C)c3)ccc2o1
InChIKey: JTVFWEWXMJSPQT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.33, ALogP 4.03, HBA 4, HBD 1, PSA 42.99, QED 0.6
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(N5CCCC5)nc4c3)ccc21
InChIKey: WNQNEAHDERILFU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 317.39, ALogP 4.59, HBA 4, HBD 0, PSA 34.2, QED 0.54
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(N5CCOCC5)nc4c3)ccc21
InChIKey: CVUVTSWOWBWBCM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 333.39, ALogP 3.82, HBA 5, HBD 0, PSA 43.43, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2nc3cc(-c4ccc5c(ccn5C)c4)ccc3o2)C[C@H](C)O1
InChIKey: VSOOOWVMGZUCQS-GASCZTMLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 361.45, ALogP 4.6, HBA 5, HBD 0, PSA 43.43, QED 0.52
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(N5CCNCC5)nc4c3)ccc21
InChIKey: SBKSCAFOQZRIQZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.41, ALogP 3.4, HBA 5, HBD 1, PSA 46.23, QED 0.61
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(N5CCN(c6ccccc6)CC5)nc4c3)ccc21
InChIKey: VJHKBYWIHDBIIU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 408.51, ALogP 5.31, HBA 5, HBD 0, PSA 37.44, QED 0.41
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(N5CCc6ccccc6C5)nc4c3)ccc21
InChIKey: OWRMBCYMIDLPFG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 379.46, ALogP 5.55, HBA 4, HBD 0, PSA 34.2, QED 0.4
Compound (SMILES): Cn1ccc2cc(-c3ccc4oc(N5Cc6ccccc6C5)nc4c3)ccc21
InChIKey: JSDIANPKQMJBEW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.44, ALogP 5.51, HBA 4, HBD 0, PSA 34.2, QED 0.41
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: JYCMXSZAVKHPJV-HEIBUPTGSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestine using sucrose as substrate after 40 mins by microplate reader analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 205.21, ALogP -2.66, HBA 5, HBD 5, PSA 110.02, QED 0.32
Compound (SMILES): CCCC(=O)N[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: XEKOSXBLKIWWQO-IWSQBXEPSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestine using sucrose as substrate after 40 mins by microplate reader analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 233.26, ALogP -1.88, HBA 5, HBD 5, PSA 110.02, QED 0.39
Compound (SMILES): CCCCCC(=O)N[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: QGWWOEMAPXTRMZ-PPJKGSGRSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestine using sucrose as substrate after 40 mins by microplate reader analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 261.32, ALogP -1.1, HBA 5, HBD 5, PSA 110.02, QED 0.4
Compound (SMILES): CCCCN(CCCC)[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: SFJDLUXTVURVOP-NDKCEZKHSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestine using sucrose as substrate after 40 mins by microplate reader analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 275.39, ALogP 0.1, HBA 5, HBD 4, PSA 84.16, QED 0.53
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CC(=O)O)cc3Cl)cc1)CCO2
InChIKey: NSHFEIOCXFDDCP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 424.84, ALogP 3.05, HBA 6, HBD 2, PSA 118.64, QED 0.66
Compound (SMILES): NC(=O)Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1
InChIKey: QTWBKJZSNYBGQP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 423.86, ALogP 2.45, HBA 6, HBD 2, PSA 124.43, QED 0.66
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CC(=O)N4CC[C@@H](O)C4)cc3Cl)cc1)CCO2
InChIKey: VTNSDPJLVCGQSP-GOSISDBHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.95, ALogP 2.55, HBA 7, HBD 2, PSA 121.88, QED 0.57
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CC(=O)N4CC(O)C4)cc3Cl)cc1)CCO2
InChIKey: GZCOFEGWHHMRLC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 479.92, ALogP 2.16, HBA 7, HBD 2, PSA 121.88, QED 0.59
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CC(=O)N4CCNC(=O)C4)cc3Cl)cc1)CCO2
InChIKey: XAGRSWMRSVOYBG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 506.95, ALogP 1.92, HBA 7, HBD 2, PSA 130.75, QED 0.55
Compound (SMILES): CS(=O)(=O)Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1
InChIKey: QRLKDMWIRLOSLZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.93, ALogP 2.96, HBA 7, HBD 1, PSA 115.48, QED 0.64
Compound (SMILES): CC(=O)N(C)Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1
InChIKey: HNJCHUMOQKNHGB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.91, ALogP 3.4, HBA 6, HBD 1, PSA 101.65, QED 0.65
Compound (SMILES): CC(=O)NCc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1
InChIKey: BALRMJVERSQQLD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.89, ALogP 3.05, HBA 6, HBD 2, PSA 110.44, QED 0.65
Compound (SMILES): CN(Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1)S(C)(=O)=O
InChIKey: ASMVRNAHTINBOO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 487.97, ALogP 2.81, HBA 7, HBD 1, PSA 118.72, QED 0.59
Compound (SMILES): CS(=O)(=O)NCc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1
InChIKey: SPZVCHMMMLZZKV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 473.94, ALogP 2.47, HBA 7, HBD 2, PSA 127.51, QED 0.58
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(Cn4cccnc4=O)cc3Cl)cc1)CCO2
InChIKey: WKIWXEOWGUTJDA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.91, ALogP 3.02, HBA 8, HBD 1, PSA 116.23, QED 0.48
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CN4CC[C@H](O)C4=O)cc3Cl)cc1)CCO2
InChIKey: GIMSFPMDZZBLFX-IBGZPJMESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 479.92, ALogP 2.51, HBA 7, HBD 2, PSA 121.88, QED 0.59
Compound (SMILES): CN(Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1)C(=O)CN
InChIKey: UVOBYROMONSXFN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.93, ALogP 2.34, HBA 7, HBD 2, PSA 127.67, QED 0.59
Compound (SMILES): CN(Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1)C(=O)CCN
InChIKey: KBKCRBHDADXORJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.96, ALogP 2.73, HBA 7, HBD 2, PSA 127.67, QED 0.55
Compound (SMILES): CN(Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1)C(=O)CCCN
InChIKey: SNMPOOWTUXPFEX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.98, ALogP 3.12, HBA 7, HBD 2, PSA 127.67, QED 0.52
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3ccccc3Cl)cc1)CCO2
InChIKey: SSYVJWDKKDSKBE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.81, ALogP 3.42, HBA 5, HBD 1, PSA 81.34, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1
InChIKey: HVJQNZKHRZZYHJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.82, ALogP 3.29, HBA 6, HBD 1, PSA 105.13, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1
InChIKey: DWNNDINVVSFFKP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.84, ALogP 3.73, HBA 5, HBD 1, PSA 81.34, QED 0.73
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CO)cc3Cl)cc1)CCO2
InChIKey: JFMBLAABMHGIPC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 396.83, ALogP 2.91, HBA 6, HBD 2, PSA 101.57, QED 0.71
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(C(F)F)cc3Cl)cc1)CCO2
InChIKey: BJIFTNREQSNBEA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.82, ALogP 4.36, HBA 5, HBD 1, PSA 81.34, QED 0.69
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(Cl)cc3Cl)cc1)CCO2
InChIKey: QDUBGZSEYIQVEI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.25, ALogP 4.07, HBA 5, HBD 1, PSA 81.34, QED 0.7
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(-c3cccc(Cl)c3Cl)cc1)CCO2
InChIKey: JJNRDMNDVUESQQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.25, ALogP 4.07, HBA 5, HBD 1, PSA 81.34, QED 0.7