lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2nc(C)cc(O)n2)cc1
InChIKey: IYHJPCSJWTYWLB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 301.3, ALogP 1.71, HBA 6, HBD 2, PSA 101.41, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2cc(C)cc(O)n2)cc1
InChIKey: SNILZMZTNVWFRS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 2.32, HBA 5, HBD 2, PSA 88.52, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(CSc2nc(C)cc(O)n2)cc1
InChIKey: ADGPHPSNLKLQDU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 2.74, HBA 5, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(C(O)CSc2nc(C)cc(O)n2)cc1
InChIKey: ONYHRCLBDDLZNZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.39, ALogP 2.27, HBA 6, HBD 3, PSA 95.34, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccccc2)n1
InChIKey: LDUQCWSKGSQRBH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.32, ALogP 2.47, HBA 5, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): CC(=O)N(C)c1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: AQXNOPHVPVYVTH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.45, HBA 6, HBD 1, PSA 83.39, QED 0.51
Compound (SMILES): Cc1cc(S(=O)(=O)O)c(S(=O)(=O)O)cc1N1N=C(C(=O)O)CC1=O
InChIKey: SEYODHVKSAPCBO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Reversible inhibition at SHP2 catalytic domain assessed as inhibition of pNPP to p-nitrophenol conversion by spectrophotometry
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.34, ALogP -0.33, HBA 7, HBD 3, PSA 178.71, QED 0.59
Compound (SMILES): N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
InChIKey: RJTJRVASUFIDQM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Panlabs assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 2.45, HBA 6, HBD 1, PSA 98.7, QED 0.74
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1
InChIKey: SPHCZZBTYLIKMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha in human PBMC assessed as inhibition of LPS-induced TNF-alpha production incubated for 30 mins prior to LPS challenge measured after 7 hrs by ELISA
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 329.36, ALogP 3.68, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-FJNFOTEGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2
InChIKey: GHUICRRPTSLMIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RWNHLTKFBKYDOJ-JEERONPWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using human N-terminal GST-tagged UBA52 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by coomassie brilliant blue staining-based SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: FFYGOYSNGFPHEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pastoris and purified as published (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003) Inhibition assays and Ki values were measured using kynuramine (MAO A) and benzylamine (MAO B) as substrates at pH 7.5 according to published procedures (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003). Mouse recombinant LSD2 was expressed in E. coli and purified as described (Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009). Human recombinant LSD1/CoREST were expressed in E. coli as separate proteins and co-purified following previously reported procedures (Forneris F, et al. Trends Biochem Sci 33:181-189, 2008). Enzymatic activities and inhibition assays with both demethylases were carried out at pH 7.5-8.0 using a methylated H3 peptide (Forneris F, et al., J. Biol. Chem. 282: 20070-20074 2007, Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009).
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: HDVDLEPVLVTECB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO A
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): NC1CC1c1c(F)c(F)c(F)c(F)c1F
InChIKey: NZZZWLLBMMVQQY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 223.14, ALogP 2.2, HBA 1, HBD 1, PSA 26.02, QED 0.44
Compound (SMILES): NC1CC1c1cccc(F)c1OCc1ccccc1
InChIKey: UQQFXBLESPXLHL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of hexahistidine-tagged LSD1 (unknown origin) (172 to 833 residues) expressed in Escherichia coli Rosetta (DE3) cells using H3K4me2 peptide as substrate by peroxidase-coupled reaction assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 257.31, ALogP 3.22, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: JKSUUZMNWGEVRC-VAMGGRTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 0.648 nM (pChEMBL 9.1899995803833)
Descriptors: MW 327.42, ALogP 2.15, HBA 4, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase KAT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92993
Assay: Inhibition of recombinant human full length KAT5 using histone H2A peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(CCn3c(NC(=O)c4ccc(C(F)(F)F)cc4)nc4cc(C(=O)O)ccc43)cc2)cc1
InChIKey: OWNQZZTXPWICRQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant GST-tagged G9a (685 to 1000 amino acids) (unknown origin) expressed in Escherichia coli BL21 using biotinylated histone H3 peptide as substrate by DELFIA
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 603.55, ALogP 6.48, HBA 7, HBD 2, PSA 119.75, QED 0.15
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1
InChIKey: NIFJWDNQUGBNEW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP 2C19
Measurement: IC50 > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 411.46, ALogP 3.65, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccccn1)c(=O)n2Cc1c(F)cccc1F
InChIKey: GAQYSUJKGLPTKB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 636.68, ALogP 4.36, HBA 10, HBD 2, PSA 119.72, QED 0.21
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(OC)nn1)c(=O)n2Cc1c(F)cccc1F
InChIKey: HWPZRJVNQZIXSF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 667.7, ALogP 3.77, HBA 12, HBD 2, PSA 141.84, QED 0.19
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: AOMXMOCNKJTRQP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]leuprorelin from rat GnRH receptor expressed in CHO cells after 60 mins by X-ray counter in presence of 40% fetal bovine serum
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 623.64, ALogP 3.75, HBA 11, HBD 2, PSA 132.61, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: NZVOKXQPGIDGBV-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.37, ALogP 2.42, HBA 6, HBD 2, PSA 92.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nccc(C)n2)cc1
InChIKey: CIRYLVAQJQBNQO-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 2.72, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): COc1cc(C)nc(SCC(=O)c2ccc(NC(C)=O)cc2)n1
InChIKey: XIMLQEFHZGPEAB-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.73, HBA 6, HBD 1, PSA 81.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1
InChIKey: IEFMPTCWLPFBLK-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.4, ALogP 3.03, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2cccc(O)c2)cc1
InChIKey: ZKJBOQRBWXMBRK-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 3.33, HBA 4, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2nc(C)cc(O)n2)cc1
InChIKey: IYHJPCSJWTYWLB-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 301.3, ALogP 1.71, HBA 6, HBD 2, PSA 101.41, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2cc(C)cc(O)n2)cc1
InChIKey: SNILZMZTNVWFRS-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 2.32, HBA 5, HBD 2, PSA 88.52, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(CSc2nc(C)cc(O)n2)cc1
InChIKey: ADGPHPSNLKLQDU-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 2.74, HBA 5, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(C(O)CSc2nc(C)cc(O)n2)cc1
InChIKey: ONYHRCLBDDLZNZ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.39, ALogP 2.27, HBA 6, HBD 3, PSA 95.34, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccccc2)n1
InChIKey: LDUQCWSKGSQRBH-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.32, ALogP 2.47, HBA 5, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): CC(=O)N(C)c1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: AQXNOPHVPVYVTH-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.45, HBA 6, HBD 1, PSA 83.39, QED 0.51
Compound (SMILES): Cc1cc(S(=O)(=O)O)c(S(=O)(=O)O)cc1N1N=C(C(=O)O)CC1=O
InChIKey: SEYODHVKSAPCBO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 K364R mutant
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 378.34, ALogP -0.33, HBA 7, HBD 3, PSA 178.71, QED 0.59
Compound (SMILES): N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
InChIKey: RJTJRVASUFIDQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: GPCRScan assay: inhibition of 5-HT7A
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 2.45, HBA 6, HBD 1, PSA 98.7, QED 0.74
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1
InChIKey: SPHCZZBTYLIKMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha in human TC28 cells assessed as inhibition of IL-1-induced PGE2 production incubated for 20 mins prior to IL-1 challenge measured after 24 hrs by ELISA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.36, ALogP 3.68, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-FJNFOTEGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2
InChIKey: GHUICRRPTSLMIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 498, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: FFYGOYSNGFPHEN-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant LSD1/CoREST expressed in Escherichia coli using Lys4 monomethylated histone H3 peptide as substrate assessed as inhibition constant by peroxidase-coupled assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: HDVDLEPVLVTECB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of LSD2
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A (488 to 778 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1
InChIKey: NIFJWDNQUGBNEW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP 1A2
Measurement: IC50 > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 411.46, ALogP 3.65, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(OC)nn1)c(=O)n2Cc1c(F)cccc1F
InChIKey: HWPZRJVNQZIXSF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 667.7, ALogP 3.77, HBA 12, HBD 2, PSA 141.84, QED 0.19
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: AOMXMOCNKJTRQP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting in presence of 40% human serum
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 623.64, ALogP 3.75, HBA 11, HBD 2, PSA 132.61, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: NZVOKXQPGIDGBV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.37, ALogP 2.42, HBA 6, HBD 2, PSA 92.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nccc(C)n2)cc1
InChIKey: CIRYLVAQJQBNQO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 2.72, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): COc1cc(C)nc(SCC(=O)c2ccc(NC(C)=O)cc2)n1
InChIKey: XIMLQEFHZGPEAB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.73, HBA 6, HBD 1, PSA 81.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1
InChIKey: IEFMPTCWLPFBLK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.4, ALogP 3.03, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2cccc(O)c2)cc1
InChIKey: ZKJBOQRBWXMBRK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 3.33, HBA 4, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2nc(C)cc(O)n2)cc1
InChIKey: IYHJPCSJWTYWLB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 301.3, ALogP 1.71, HBA 6, HBD 2, PSA 101.41, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2cc(C)cc(O)n2)cc1
InChIKey: SNILZMZTNVWFRS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 2.32, HBA 5, HBD 2, PSA 88.52, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(CSc2nc(C)cc(O)n2)cc1
InChIKey: ADGPHPSNLKLQDU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 2.74, HBA 5, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(C(O)CSc2nc(C)cc(O)n2)cc1
InChIKey: ONYHRCLBDDLZNZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.39, ALogP 2.27, HBA 6, HBD 3, PSA 95.34, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccccc2)n1
InChIKey: LDUQCWSKGSQRBH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 260.32, ALogP 2.47, HBA 5, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): CC(=O)N(C)c1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: AQXNOPHVPVYVTH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.45, HBA 6, HBD 1, PSA 83.39, QED 0.51
Compound (SMILES): Cc1cc(S(=O)(=O)O)c(S(=O)(=O)O)cc1N1N=C(C(=O)O)CC1=O
InChIKey: SEYODHVKSAPCBO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 K364S mutant
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 378.34, ALogP -0.33, HBA 7, HBD 3, PSA 178.71, QED 0.59
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1
InChIKey: SPHCZZBTYLIKMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46-400) as substrate
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 329.36, ALogP 3.68, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-FJNFOTEGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2
InChIKey: GHUICRRPTSLMIY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: FFYGOYSNGFPHEN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1B (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIG3
Assay: Inhibition of mouse recombinant LSD2 expressed in Escherichia coli using Lys4 dimethylated histone H3 peptide assessed as inhibition constant by peroxidase-coupled assay
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: HDVDLEPVLVTECB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine/benzylamine as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Inhibition of recombinant human KAT6B (657 to 1069 residues) using histone H4 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1
InChIKey: NIFJWDNQUGBNEW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 411.46, ALogP 3.65, HBA 5, HBD 2, PSA 76.18, QED 0.69
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: AOMXMOCNKJTRQP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]leuprorelin from rat GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 623.64, ALogP 3.75, HBA 11, HBD 2, PSA 132.61, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: NZVOKXQPGIDGBV-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 317.37, ALogP 2.42, HBA 6, HBD 2, PSA 92.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nccc(C)n2)cc1
InChIKey: CIRYLVAQJQBNQO-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 2.72, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): COc1cc(C)nc(SCC(=O)c2ccc(NC(C)=O)cc2)n1
InChIKey: XIMLQEFHZGPEAB-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.73, HBA 6, HBD 1, PSA 81.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1
InChIKey: IEFMPTCWLPFBLK-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.4, ALogP 3.03, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2cccc(O)c2)cc1
InChIKey: ZKJBOQRBWXMBRK-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 3.33, HBA 4, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2nc(C)cc(O)n2)cc1
InChIKey: IYHJPCSJWTYWLB-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 301.3, ALogP 1.71, HBA 6, HBD 2, PSA 101.41, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2cc(C)cc(O)n2)cc1
InChIKey: SNILZMZTNVWFRS-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 2.32, HBA 5, HBD 2, PSA 88.52, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(CSc2nc(C)cc(O)n2)cc1
InChIKey: ADGPHPSNLKLQDU-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 2.74, HBA 5, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(C(O)CSc2nc(C)cc(O)n2)cc1
InChIKey: ONYHRCLBDDLZNZ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.39, ALogP 2.27, HBA 6, HBD 3, PSA 95.34, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccccc2)n1
InChIKey: LDUQCWSKGSQRBH-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.32, ALogP 2.47, HBA 5, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): CC(=O)N(C)c1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: AQXNOPHVPVYVTH-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.45, HBA 6, HBD 1, PSA 83.39, QED 0.51
Compound (SMILES): Cc1cc(S(=O)(=O)O)c(S(=O)(=O)O)cc1N1N=C(C(=O)O)CC1=O
InChIKey: SEYODHVKSAPCBO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.34, ALogP -0.33, HBA 7, HBD 3, PSA 178.71, QED 0.59
Compound (SMILES): N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
InChIKey: RJTJRVASUFIDQM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.43, ALogP 2.45, HBA 6, HBD 1, PSA 98.7, QED 0.74
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1
InChIKey: SPHCZZBTYLIKMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of 1-[7-[3-[4-(aminomethyl)-1-piperidyl]propoxy]-6-methoxy-quinazolin-4-yl]-3-(2-chloro-6-methylphenyl)urea from GST-tagged phosphorylated p38-alpha (unknown origin) by surface plasmon resonance based ISA method
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.36, ALogP 3.68, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-FJNFOTEGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins in presence of BSA and in absence of DTT by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2
InChIKey: GHUICRRPTSLMIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 498, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: HDVDLEPVLVTECB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD-1 using histone H3 peptide mono-methylated at Lys4 as substrate by peroxidase-coupled assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (unknown origin) by AlphaLISA immunodetection assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: AOMXMOCNKJTRQP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of Tag-lite green-labeled agonist binding to terbium fluorophore-labeled human N-terminal SNAP-tag GnRh receptor expressed in HEK293 cells assessed as dissociation constant by TR-FRET assay
Measurement: Kd = 0.372 nM (pChEMBL 9.430000305175781)
Descriptors: MW 623.64, ALogP 3.75, HBA 11, HBD 2, PSA 132.61, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: NZVOKXQPGIDGBV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 317.37, ALogP 2.42, HBA 6, HBD 2, PSA 92.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nccc(C)n2)cc1
InChIKey: CIRYLVAQJQBNQO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 2.72, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): COc1cc(C)nc(SCC(=O)c2ccc(NC(C)=O)cc2)n1
InChIKey: XIMLQEFHZGPEAB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.73, HBA 6, HBD 1, PSA 81.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1
InChIKey: IEFMPTCWLPFBLK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.4, ALogP 3.03, HBA 5, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2cccc(O)c2)cc1
InChIKey: ZKJBOQRBWXMBRK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.37, ALogP 3.33, HBA 4, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2nc(C)cc(O)n2)cc1
InChIKey: IYHJPCSJWTYWLB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.3, ALogP 1.71, HBA 6, HBD 2, PSA 101.41, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COc2cc(C)cc(O)n2)cc1
InChIKey: SNILZMZTNVWFRS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 2.32, HBA 5, HBD 2, PSA 88.52, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(CSc2nc(C)cc(O)n2)cc1
InChIKey: ADGPHPSNLKLQDU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.36, ALogP 2.74, HBA 5, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(C(O)CSc2nc(C)cc(O)n2)cc1
InChIKey: ONYHRCLBDDLZNZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.39, ALogP 2.27, HBA 6, HBD 3, PSA 95.34, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccccc2)n1
InChIKey: LDUQCWSKGSQRBH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.32, ALogP 2.47, HBA 5, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): CC(=O)N(C)c1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: AQXNOPHVPVYVTH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.4, ALogP 2.45, HBA 6, HBD 1, PSA 83.39, QED 0.51
Compound (SMILES): Cc1cc(S(=O)(=O)O)c(S(=O)(=O)O)cc1N1N=C(C(=O)O)CC1=O
InChIKey: SEYODHVKSAPCBO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.34, ALogP -0.33, HBA 7, HBD 3, PSA 178.71, QED 0.59
Compound (SMILES): N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
InChIKey: RJTJRVASUFIDQM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Selectivity interaction (Enzyme panel (Panlabs screen)) EUB0000252b PTPN2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 2.45, HBA 6, HBD 1, PSA 98.7, QED 0.74
Compound (SMILES): O=C(NCc1ccncn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: YNSKBMXZDCLQIV-MHZLTWQESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Time dependent inhibition of CYP2D6
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.53, ALogP 3.01, HBA 6, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-FJNFOTEGSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) incubated for 30 mins in presence of BSA and in absence of DTT by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2
InChIKey: GHUICRRPTSLMIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 498, ALogP 4.34, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: HDVDLEPVLVTECB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pastoris and purified as published (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003) Inhibition assays and Ki values were measured using kynuramine (MAO A) and benzylamine (MAO B) as substrates at pH 7.5 according to published procedures (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003). Mouse recombinant LSD2 was expressed in E. coli and purified as described (Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009). Human recombinant LSD1/CoREST were expressed in E. coli as separate proteins and co-purified following previously reported procedures (Forneris F, et al. Trends Biochem Sci 33:181-189, 2008). Enzymatic activities and inhibition assays with both demethylases were carried out at pH 7.5-8.0 using a methylated H3 peptide (Forneris F, et al., J. Biol. Chem. 282: 20070-20074 2007, Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009).
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UNOMPAQXSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: AOMXMOCNKJTRQP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of Tag-lite green-labeled agonist binding to terbium fluorophore-labeled human N-terminal SNAP-tag GnRh receptor expressed in HEK293 cells assessed as equilibrium dissociation constant by TR-FRET assay
Measurement: Kd = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 623.64, ALogP 3.75, HBA 11, HBD 2, PSA 132.61, QED 0.24