lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: ZVJNWONHYXBMJL-IBGZPJMESA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group 5 secreted phospholipase A2 by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.55, ALogP 4.87, HBA 3, HBD 2, PSA 83.47, QED 0.28
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc([N+](=O)[O-])ccc4O)CC3)c(F)cc2c1=O
InChIKey: JDQJAAYTODKRBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by fluorescence-based immunoassay
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 496.45, ALogP 2.75, HBA 8, HBD 2, PSA 146.22, QED 0.41
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(Cl)ccc4O)CC3)cc21
InChIKey: VNSGCPMEMQJEKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by fluorescence-based immunoassay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 473.89, ALogP 3.18, HBA 6, HBD 2, PSA 103.08, QED 0.6
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4c(C)cccc4O)CC3)cc21
InChIKey: DJXXWZURDKMNHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by fluorescence-based immunoassay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 453.47, ALogP 2.84, HBA 6, HBD 2, PSA 103.08, QED 0.63
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(Br)ccc4O)CC3)cc21
InChIKey: HZQOQUAYXWXADG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by fluorescence-based immunoassay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 518.34, ALogP 3.29, HBA 6, HBD 2, PSA 103.08, QED 0.55
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(OC)ccc4O)CC3)cc21
InChIKey: RHZXZKXHSCHVHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by fluorescence-based immunoassay
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 469.47, ALogP 2.54, HBA 7, HBD 2, PSA 112.31, QED 0.59
Compound (SMILES): COc1cccc(-c2cc(C(C)=O)n3ccccc23)c1
InChIKey: OEHLEZQCKKPDPX-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.31, ALogP 3.82, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CC(=O)c1cc(-c2cccs2)c2ccccn12
InChIKey: HVSSZTVSUPRWAL-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Inhibition of recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 241.31, ALogP 3.87, HBA 3, HBD 0, PSA 21.48, QED 0.62
Compound (SMILES): CC(=O)c1cc(-c2ccccc2O)c2ccccn12
InChIKey: LZLQZXYENRVRHD-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 251.28, ALogP 3.51, HBA 3, HBD 1, PSA 41.71, QED 0.71
Compound (SMILES): CC(=O)c1cc(-c2cccc(O)c2)c2ccccn12
InChIKey: VJEUURLGGZZNAT-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.28, ALogP 3.51, HBA 3, HBD 1, PSA 41.71, QED 0.71
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC45CC6CC(CC(C6)C4)C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MDGMBQHQTSWNDG-CXXVZFNBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.47, ALogP 0.82, HBA 9, HBD 4, PSA 125.55, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XSVRBMOJKPAIJX-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 441.49, ALogP 0.99, HBA 10, HBD 4, PSA 134.78, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC45CC6CC(CC(C6)C4)C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KBISSEWJTWXZIM-BQGIJUPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 442.52, ALogP 0.96, HBA 9, HBD 4, PSA 134.42, QED 0.54
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC45CC6CC(CC(O)(C6)C4)C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SGRMKEOJKLIHFE-DXZNPHBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 458.52, ALogP 0.08, HBA 10, HBD 5, PSA 154.65, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4C5CC6CC(C5)CC4C6)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AMWMZSDDXCAKJT-WTKUHYMBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 442.52, ALogP 0.82, HBA 9, HBD 4, PSA 134.42, QED 0.53
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LNEKDIPCQNTTNX-FUWISXPPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human Adenosine A2A receptor expressed in yeast cells coexpressed with chimeric GPA1/Galphas after 16 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.54, ALogP 1.13, HBA 10, HBD 4, PSA 143.65, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UTIVUGWIKOLRER-OPMQXOKZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human Adenosine A2A receptor expressed in yeast cells coexpressed with chimeric GPA1/Galphas after 16 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.42, ALogP -1.09, HBA 10, HBD 5, PSA 154.65, QED 0.43
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)nc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: WGDUEUOSWFHQIH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of EZH2 in human G401 cells assessed as H3K27 trimethylation after 4 hrs by ELISA
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 514.63, ALogP 3.75, HBA 7, HBD 2, PSA 105.14, QED 0.39
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCCC3)c2C)c(=O)[nH]1
InChIKey: FGZCXBRWZHJWBZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of EZH2 in human G401 cells assessed as H3K27 trimethylation after 4 hrs by ELISA
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.39, ALogP 4.37, HBA 3, HBD 2, PSA 65.2, QED 0.72
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCOCC3)c2C)c(=O)[nH]1
InChIKey: JNTZMURDCWYVPI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of EZH2 in human G401 cells assessed as H3K27 trimethylation after 4 hrs by ELISA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.39, ALogP 3.61, HBA 4, HBD 2, PSA 74.43, QED 0.71
Compound (SMILES): CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: WTLMWQKFNDPIPC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of EZH2 in human G401 cells assessed as H3K27 trimethylation after 4 hrs by ELISA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.96, ALogP 3.89, HBA 4, HBD 2, PSA 74.43, QED 0.73
Compound (SMILES): CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: FADJTYGNEWCCFM-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.42, ALogP 4, HBA 4, HBD 2, PSA 74.43, QED 0.66
Compound (SMILES): CCc1cc(C)c(CNC(=O)c2cc(Cl)cc(N(CC)C3CCOCC3)c2C)c(=O)[nH]1
InChIKey: ABZBXKKJNGRZPO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemate Plus equipped with 384-channel head (Thermo Scientific). The final top concentration of test compounds in the assay was 10 uM. Positive control (100% inhibition standard) was 1 mM final concentration of SAH and negative control (0% inhibition standard) contained 1 uL of DMSO. Test compounds were then incubated for 30 minutes with 40 uL per well of wild-type EZH2 (final concentration was 4 nM), Y641F EZH2 (final concentration was 0.1 nM) and A677G and A687V EZH2 (for each, final concentration was 2nM) and peptide in 1x assay buffer (20 mM BICINE pH =7.6, 1 mM DTT, 0.002% TWEEN 20 (generic: polysorbate 20), 0.005% BSG). For the wild-type EZH2 and A677G EZH2 assays, biotinylated peptide H3:21-44 with unmethylated K27 was present at a final concentration of 200 nM, while in the A687V EZH2 assay, biotinylated peptide H3.
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 445.99, ALogP 4.14, HBA 4, HBD 2, PSA 74.43, QED 0.67
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(C)n(C3CCCCC3)c2C)c(=O)[nH]1
InChIKey: OUFNQFHOEHMLCV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 355.48, ALogP 3.85, HBA 3, HBD 2, PSA 66.89, QED 0.87
Compound (SMILES): O=c1[nH]cnc2cnccc12
InChIKey: QMOPAFMMLWUTKI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 147.14, ALogP 0.32, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2cccnc2)nc2cnccc12
InChIKey: LITOCGXLHIVROH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: CONFA Assay: Confirmatory Assay (CONFA) used as a secondary screen for confirming the mechanism of action of compounds identified as hits using the ALA assay. The assay is performed using a similar procedure as ALA except that it utilizes SDS-PAGE for visualization and quantification of tau monomer and aggregated species (dimer, trimer, tetramer, pentamer, etc.). Only a single construct of tau without epitope tags is necessary, but the assay can use the same target prepared for the ALA assay also.For the CONFA assay, Tau target (300 nM) was prepared in buffer (Tris-HCl pH 7.4) and was incubated at room temperature for 3 hours with vehicle control (DMSO) and a dose range of a compound of the disclosure (0.098 uM-50 uM). Samples were mixed with an equal volume of 2×SDS sample buffer (4% SDS, 20% glycerol, 0.004% bromphenol blue, 125 mM Tris HCl, pH 7.0) to resolve tau monomer and disulfide-linked oligomers on 4-20% gradient polyacrylamide gels (Biorad) along with positive control (non-oligomerized tau target). The gels were stained with Oriole Fluorescent Gel Stain (BioRad) and imaged using the FluorChem R system (Protein Simple). AlphaView software (Protein Simple) was used for quantification of tau monomer and oligomers.
Measurement: IC50 = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 224.22, ALogP 1.38, HBA 4, HBD 1, PSA 71.53, QED 0.68
Compound (SMILES): CCSc1nc2cnccc2c(=O)[nH]1
InChIKey: NIFFOVBSCBTXCO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.26, ALogP 1.43, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CCOc1nc2cnccc2c(=O)[nH]1
InChIKey: DCWBFOYEQOBQRC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 191.19, ALogP 0.72, HBA 4, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): O=c1[nH]c(Oc2ccccc2)nc2cnccc12
InChIKey: KLTCGSXTGHNMEI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.23, ALogP 2.11, HBA 4, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): O=c1[nH]c(OCc2ccccc2)nc2cnccc12
InChIKey: JDZCFCPYFNCKOD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 1.9, HBA 4, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): O=c1[nH]c(OC2CCCCC2)nc2cnccc12
InChIKey: ZMRMEHCQGZDBBY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.28, ALogP 2.03, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): O=c1[nH]c(OCC2CCCCC2)nc2cnccc12
InChIKey: GTWCJVQHANZRHG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 2.28, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): O=c1[nH]c(Oc2cccnc2)nc2cnccc12
InChIKey: QNBLKPCPJMVELN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.22, ALogP 1.51, HBA 5, HBD 1, PSA 80.76, QED 0.73
Compound (SMILES): O=c1[nH]c(Oc2ccc(Cl)cc2)nc2cnccc12
InChIKey: LKQWIIJIQQWUAN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.68, ALogP 2.76, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): O=c1[nH]c(Oc2cccc(O)c2)nc2cnccc12
InChIKey: BQBBTKYQLOFGRL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.23, ALogP 1.82, HBA 5, HBD 2, PSA 88.1, QED 0.73
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(CC1CCCCC1)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WGCCHZUQFVRZFZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 670.75, ALogP 5.81, HBA 6, HBD 2, PSA 125.54, QED 0.25
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PTNCGQOWEXTGOB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 664.7, ALogP 5.43, HBA 6, HBD 2, PSA 125.54, QED 0.21
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PTNCGQOWEXTGOB-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 664.7, ALogP 5.43, HBA 6, HBD 2, PSA 125.54, QED 0.21
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccccc1)S(C)(=O)=O)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NHNPPHOWPDXGTJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 602.63, ALogP 4, HBA 6, HBD 2, PSA 125.54, QED 0.34
Compound (SMILES): CCS(=O)(=O)N(Cc1ccccc1)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RIPPGWQPCSZSKU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 616.66, ALogP 4.39, HBA 6, HBD 2, PSA 125.54, QED 0.31
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccccc1)S(=O)(=O)C(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: IIOKDCDGMMAQCW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 6.19 nM (pChEMBL 8.210000038146973)
Descriptors: MW 630.69, ALogP 4.78, HBA 6, HBD 2, PSA 125.54, QED 0.29
Compound (SMILES): CCCS(=O)(=O)N(Cc1ccccc1)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GQVRHQYRFCEEOS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 630.69, ALogP 4.78, HBA 6, HBD 2, PSA 125.54, QED 0.28
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LKIJLVUHYVZITR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 7.37 nM (pChEMBL 8.130000114440918)
Descriptors: MW 682.69, ALogP 5.57, HBA 6, HBD 2, PSA 125.54, QED 0.2
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LMGBEANZPFGKMP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 5.77 nM (pChEMBL 8.239999771118164)
Descriptors: MW 699.15, ALogP 6.08, HBA 6, HBD 2, PSA 125.54, QED 0.18
Compound (SMILES): COc1ccc(CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: HSFMUBAUTKMLLS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 694.73, ALogP 5.44, HBA 7, HBD 2, PSA 134.77, QED 0.19
Compound (SMILES): Cc1ccc(CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: FBJLCAQHSGXDHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 678.73, ALogP 5.73, HBA 6, HBD 2, PSA 125.54, QED 0.2
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BIRSOAKKFQXHLX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 682.69, ALogP 5.57, HBA 6, HBD 2, PSA 125.54, QED 0.2
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GEAZKIQQYDOFMM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 699.15, ALogP 6.08, HBA 6, HBD 2, PSA 125.54, QED 0.18
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: TVPRVCAJOPWBKP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 700.68, ALogP 5.7, HBA 6, HBD 2, PSA 125.54, QED 0.19
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ABKAFFVQIAVZDC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 717.14, ALogP 6.22, HBA 6, HBD 2, PSA 125.54, QED 0.18
Compound (SMILES): COc1ccc(CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: PYNPATCHJQZVPM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 712.72, ALogP 5.57, HBA 7, HBD 2, PSA 134.77, QED 0.18
Compound (SMILES): Cc1ccc(CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: WSRVBKYIHBHJIK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced (45)Ca2+ uptake after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 696.72, ALogP 5.87, HBA 6, HBD 2, PSA 125.54, QED 0.19
Compound (SMILES): CCCCCCCOC(=O)N[C@H]1CNC1=O
InChIKey: XJZMVHQSWGIMLG-VIFPVBQESA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition recombinant human NAAA expressed in HEK293 cells after 10 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 228.29, ALogP 1.18, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCCCC1CCCCC1
InChIKey: FNLUJRBWJBUJTC-LBPRGKRZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of recombinant Sprague-Dawley rat NAAA expressed in HEK293 cells after 10 mins
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 268.36, ALogP 1.96, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CCCCCCCCOC(=O)N[C@H]1CNC1=O
InChIKey: BKRVZTLPTULYQN-JTQLQIEISA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of NAAA (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 242.32, ALogP 1.57, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCCCCC1CCC(F)(F)CC1
InChIKey: YDTGZZSYJJFDFK-NSHDSACASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells after 30 mins by UPLC/MS analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 304.34, ALogP 2.21, HBA 3, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCc1ccc(C2CCCCC2)cc1
InChIKey: WSZKVBAJLRRRGX-HNNXBMFYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells after 30 mins by UPLC/MS analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 302.37, ALogP 2.46, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCCCc1ccc(COC(=O)N[C@H]2CNC2=O)cc1
InChIKey: YMCWHDFPVFAVEE-ZDUSSCGKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells after 30 mins by UPLC/MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 276.34, ALogP 1.75, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): CCCOc1ccc(COC(=O)N[C@H]2CNC2=O)cc1
InChIKey: YPMNHNKWLFDHSJ-LBPRGKRZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells after 30 mins by UPLC/MS analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 278.31, ALogP 1.2, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): O=C(N[C@H]1CNC1=O)OCc1ccc2c(c1)OC(F)(F)O2
InChIKey: GDHSOBFUCPTBHL-ZETCQYMHSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells after 30 mins by UPLC/MS analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 300.22, ALogP 0.73, HBA 5, HBD 2, PSA 85.89, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: XKAUHJUBYCZSGD-GOSISDBHSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by amplex red staining-based horseradish peroxidase/glutamate oxidase coupled assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 520.64, ALogP 3.44, HBA 10, HBD 3, PSA 125.03, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: UTYMFOUMACYEBS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 516.44, ALogP 5.89, HBA 4, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: MDPJKGIDAJHJEZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 558.48, ALogP 6.05, HBA 5, HBD 0, PSA 53.09, QED 0.3
Compound (SMILES): CC(=O)c1cc(-c2ccccc2CO)c2ccccn12
InChIKey: ILGINCARRNUCRR-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Inhibition of recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 265.31, ALogP 3.3, HBA 3, HBD 1, PSA 41.71, QED 0.74
Compound (SMILES): CC(=O)c1cc(-c2cccc(C(N)=O)c2)c2ccccn12
InChIKey: KAOMCMKLLFPALN-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2A expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 278.31, ALogP 2.91, HBA 3, HBD 1, PSA 64.57, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)n3ccccc23)c(CO)c1
InChIKey: UBXKVSHZPDOJKM-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 295.34, ALogP 3.31, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): CC(=O)c1cc(-c2ccc(CO)cc2)c2ccccn12
InChIKey: PZRQCNQQUHNIDV-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Inhibition of recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 265.31, ALogP 3.3, HBA 3, HBD 1, PSA 41.71, QED 0.74
Compound (SMILES): CC(=O)c1cc(-c2ccc(N(C)C)cc2)c2ccccn12
InChIKey: ICFNXQGQCBQFBL-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Inhibition of recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 278.36, ALogP 3.87, HBA 3, HBD 0, PSA 24.72, QED 0.68
Compound (SMILES): CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2ccccn12
InChIKey: RAUURLIZMTUFSY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.38, ALogP 3.21, HBA 4, HBD 0, PSA 55.62, QED 0.7
Compound (SMILES): CC(=O)c1cc(-c2ccccc2CO)c2cc(C)ccn12
InChIKey: ROFXVCWNRLBADO-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Inhibition of recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 279.34, ALogP 3.61, HBA 3, HBD 1, PSA 41.71, QED 0.74
Compound (SMILES): COc1ccn2c(C(C)=O)cc(-c3ccccc3CO)c2c1
InChIKey: GMXMZKZEBRJELW-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 295.34, ALogP 3.31, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): CC(=O)c1cc(-c2ccccc2CO)c2cc(N3CCOCC3)ccn12
InChIKey: UMHBIHQZTUMFNE-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 350.42, ALogP 3.14, HBA 5, HBD 1, PSA 54.18, QED 0.73
Compound (SMILES): CC(=O)c1cc(-c2ccccc2CO)c2cc(C(N)=O)ccn12
InChIKey: CMVRHYGPXFLFCH-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 308.34, ALogP 2.4, HBA 4, HBD 2, PSA 84.8, QED 0.73
Compound (SMILES): CC(=O)c1cc(-c2ccccc2CO)c2cc(Oc3ccccc3)ccn12
InChIKey: AHWAKNWAECVAHU-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 357.41, ALogP 5.09, HBA 4, HBD 1, PSA 50.94, QED 0.51
Compound (SMILES): CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2cc(CNC(=O)OC(C)(C)C)ccn12
InChIKey: YNASUOAGWKASOK-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Inhibition of recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 442.54, ALogP 4.24, HBA 6, HBD 1, PSA 93.95, QED 0.6
Compound (SMILES): CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2cc(Oc3ccccc3)ccn12
InChIKey: DNOOBVIUDXIJGO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.48, ALogP 5, HBA 5, HBD 0, PSA 64.85, QED 0.44
Compound (SMILES): COc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: XEDBHRINPFDNQZ-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Inhibition of recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 343.4, ALogP 3.22, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2cc(C)ccn12
InChIKey: JYQYFBWVLAVQDO-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Inhibition of recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 327.41, ALogP 3.52, HBA 4, HBD 0, PSA 55.62, QED 0.69
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3cccc(OC)c3)c2c1
InChIKey: QQBGNWWJANJWNY-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 in human HUT78 cell extract by chemoproteomic competition binding assay
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.39, ALogP 4.61, HBA 4, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIKey: WRUWGLUCNBMGPS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (amino acids 120-240) (unknown origin) assessed as displacememnt of NanoLuc-tagged BRD9 from Halo-tagged histone H3.3 expressed in HEK293 cells after 18 hrs by NanoBRET assay in presence of furimazine
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.56, ALogP 4.26, HBA 6, HBD 2, PSA 92.02, QED 0.42
Compound (SMILES): CC(C)n1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIKey: LXOSYHIAUKYCPF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 511.59, ALogP 4.82, HBA 6, HBD 2, PSA 92.02, QED 0.39
Compound (SMILES): Cn1cc(-c2ccccc2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIKey: TTYKSANGMNELCB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.54, ALogP 2.76, HBA 6, HBD 2, PSA 92.02, QED 0.51
Compound (SMILES): COc1cccc(-c2cn(C)c(=O)c3cc(C(=N)NC4CCS(=O)(=O)CC4)sc23)c1
InChIKey: TWAMSFSFBGEKAM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.57, ALogP 2.77, HBA 7, HBD 2, PSA 101.25, QED 0.48
Compound (SMILES): CN(C)c1cccc(-c2cn(C)c(=O)c3cc(C(=N)NC4CCS(=O)(=O)CC4)sc23)c1
InChIKey: MOYOGONDTNZILF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.61, ALogP 2.83, HBA 7, HBD 2, PSA 95.26, QED 0.46
Compound (SMILES): Cn1cc(-c2cccc(C#N)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIKey: DJOZNJRNLBIYQT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.55, ALogP 2.63, HBA 7, HBD 2, PSA 115.81, QED 0.48
Compound (SMILES): Cn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIKey: UCISVEKCUIGBJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.54, ALogP 3.78, HBA 6, HBD 2, PSA 92.02, QED 0.44
Compound (SMILES): COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)N4CCN(S(C)(=O)=O)CC4)sc23)cc1OC
InChIKey: BEIFGZXXCPXAAY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.59, ALogP 2, HBA 8, HBD 0, PSA 98.15, QED 0.54
Compound (SMILES): COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)N4CCCCC4)sc23)cc1OC
InChIKey: TWNMJRDGUZTHLI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.51, ALogP 3.91, HBA 6, HBD 0, PSA 60.77, QED 0.65
Compound (SMILES): COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)N(C)C)sc23)cc1OC
InChIKey: BHBYXNDWTCOCCG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.45, ALogP 2.99, HBA 6, HBD 0, PSA 60.77, QED 0.71
Compound (SMILES): CNC(=O)c1cc2c(=O)n(C)cc(-c3ccc(OC)c(OC)c3)c2s1
InChIKey: NMMSMXOCHXLFTJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.42, ALogP 2.64, HBA 6, HBD 1, PSA 69.56, QED 0.78
Compound (SMILES): COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)NC4CCS(=O)(=O)CC4)sc23)cc1OC
InChIKey: ZJDRXPZROJHILR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 476.58, ALogP 2.59, HBA 8, HBD 1, PSA 103.7, QED 0.61
Compound (SMILES): CNC(=N)c1cc2c(=O)n(C)cc(-c3ccc(OC)c(OC)c3)c2s1
InChIKey: OWJKWJIJOSMALG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.44, ALogP 2.83, HBA 6, HBD 2, PSA 76.34, QED 0.56
Compound (SMILES): COc1ccc(-c2cn(C)c(=O)c3cc(C(=N)NC4CCS(=O)(=O)CC4)sc23)cc1OC
InChIKey: KCZMLIMZGLNMQN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated in dark for 30 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.59, ALogP 2.78, HBA 8, HBD 2, PSA 110.48, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1F
InChIKey: PXGSVSFPUHPBFZ-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 349.39, ALogP 2.13, HBA 5, HBD 1, PSA 73.1, QED 0.79
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: NTEOEJNZLOGVBX-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 359.45, ALogP 2.8, HBA 5, HBD 1, PSA 73.1, QED 0.78
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCCO4)ccc21
InChIKey: YEDQBVNVLYBCQL-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.43, ALogP 2, HBA 6, HBD 1, PSA 82.33, QED 0.76
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)ccc21
InChIKey: QJMFTSYRHAJTEU-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 401.49, ALogP 2.78, HBA 6, HBD 1, PSA 82.33, QED 0.73
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCC4)ccc21
InChIKey: WRXNNTALAJMHKU-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 357.44, ALogP 2.17, HBA 5, HBD 1, PSA 73.1, QED 0.78