lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cc(C)nn2Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: JSNKRNRGCDDSLD-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 321.38, ALogP 3.33, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): COc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: TVFQMRCHDYLPNH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 359.77, ALogP 3.21, HBA 6, HBD 1, PSA 86.47, QED 0.73
Compound (SMILES): Cc1cccc(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)n1
InChIKey: BJBBWOSJWQHASB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 402.49, ALogP 3.92, HBA 8, HBD 2, PSA 96.68, QED 0.46
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N(CCCO)CCCO)c2)NC(=O)N1
InChIKey: CPYJADJPTRXWKY-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 538.58, ALogP 2.1, HBA 6, HBD 6, PSA 159.68, QED 0.22
Compound (SMILES): Cc1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1O
InChIKey: FJCLAYNTNLSCOL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 295.3, ALogP 2.65, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: DAQZMDAVCMVVFQ-XQBPLPMBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Fluorescence Polarization Assay (1% DMSO): Ability of VHL ligands to compete for the HIF 1 a binding site on VCB was determined through a fluorescence polarization competition assay as described in Buckley et al. JACS, 2012, 134, 4465-4468, WO 2013/106643, and US 2014-0356322, which are incorporated herein by reference in their entirety for all purposes (1% DMSO).
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.64, ALogP 2.64, HBA 6, HBD 3, PSA 111.63, QED 0.56
Compound (SMILES): Cc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1C
InChIKey: YFHOTBFQRIYBID-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-tryptophan as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.3, ALogP 5.76, HBA 3, HBD 0, PSA 27.05, QED 0.55
Compound (SMILES): COc1ccc(CC(NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NC2(C#N)CC2)cn1
InChIKey: XCDSVESMDJKIDL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.5, ALogP 3.27, HBA 5, HBD 2, PSA 104.11, QED 0.56
Compound (SMILES): Clc1ccc([C@@]23CNCC2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-QHDYGNBISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCN(CCCCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccc(N(C)C)cc1
InChIKey: YMQMQYSXKAAECJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 471.67, ALogP 5.23, HBA 7, HBD 0, PSA 46.94, QED 0.32
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cn4)n3)c2c1
InChIKey: ZNHQJXHYQWLGFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 374.4, ALogP 3.4, HBA 7, HBD 2, PSA 105.82, QED 0.55
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2cccc(O)c2)c1
InChIKey: QVSDPEWGBYKEDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 281.27, ALogP 2.34, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4csc(C(=O)O)c4)n3)c2c1
InChIKey: VVGYSHAYHPINHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.45, ALogP 4.06, HBA 7, HBD 2, PSA 92.93, QED 0.54
Compound (SMILES): N#CC1(NC(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OADXAYFUNDLZSN-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.49, ALogP 2.75, HBA 4, HBD 3, PSA 108.01, QED 0.57
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(-c3ccncc3)c2c(=O)n1CC1CCCO1
InChIKey: XDELNVNPKHUFGK-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 398.47, ALogP 3.89, HBA 6, HBD 1, PSA 83.03, QED 0.56
Compound (SMILES): COc1cc2sn(CCCCCCN(C)Cc3ccccc3)c(=O)c2cc1OC
InChIKey: CJRZKKJNUHVRAZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 414.57, ALogP 4.77, HBA 6, HBD 0, PSA 43.7, QED 0.42
Compound (SMILES): CN(C)c1ccc(-c2nnc3sc(/C=C/c4ccco4)nn23)cc1
InChIKey: HYGNBMVDUWDIPJ-MDZDMXLPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human His6-SUMO tagged DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) using oligonucleosome as substrate measured after 30 mins in presence of SAM by AlphaLISA assay
Measurement: IC50 = 20940 nM (pChEMBL 4.679999828338623)
Descriptors: MW 337.41, ALogP 3.68, HBA 7, HBD 0, PSA 59.46, QED 0.57
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cn3cccn3)ns2)n1
InChIKey: ABVDDASVOMPADO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 377.44, ALogP 2.87, HBA 9, HBD 2, PSA 101.61, QED 0.49
Compound (SMILES): Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3c(c21)CC(C)(C)O3
InChIKey: FDSXGLMEHAVMED-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 532.93, ALogP 7.09, HBA 5, HBD 2, PSA 68.18, QED 0.28
Compound (SMILES): CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIKey: JNYHQYRTYFSMSQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD3 bromodomain 2 (306 to 417residues) (unknown origin) expressed in Escherichia coli Rosetta2 DE3 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 500.56, ALogP 4.59, HBA 9, HBD 3, PSA 135.78, QED 0.3
Compound (SMILES): CCCCCc1ccc(-c2ccc3c(=O)n(CC4CCCO4)c(N)nc3c2)cc1
InChIKey: ZHLPFTVHHADULF-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.52, ALogP 4.56, HBA 5, HBD 1, PSA 70.14, QED 0.6
Compound (SMILES): COC[C@H]1CN[C@H]2CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: DRKVKHDMRAXUGE-TYNCELHUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1
InChIKey: BMZQKFIGQSREGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant phosphorylation in human NCI-H1975 cells after 1 hr by ELISA
Measurement: IC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 502.58, ALogP 3.75, HBA 8, HBD 4, PSA 123.75, QED 0.34
Compound (SMILES): COc1ccc(C/C(=N\O)c2nc3ccc(OC)cc3o2)cc1
InChIKey: WQJSDXPDBPDENI-XDJHFCHBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human THP1 cells assessed as reduction in MSU-induced IL-1beta production preincubated for 1 hr followed by MSU stimulation measured after 6 hrs
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 312.32, ALogP 3.27, HBA 6, HBD 1, PSA 77.08, QED 0.44
Compound (SMILES): CN(C)CCOc1ccc(Nc2ncc3nc(Sc4ccc(F)cc4)n(C4CCOCC4)c3n2)cc1
InChIKey: YVXVVBRYZHAWFN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) using poly (Glu, Tyr) as substrate after 40 mins by kinase-glo plus luminescence assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 508.62, ALogP 5.15, HBA 9, HBD 1, PSA 77.33, QED 0.33
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(S(N)(=O)=O)c2)cc1
InChIKey: HZTQGCGGNAIHBO-UHFFFAOYSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: I L-17A Secretion: This model allows measurement of the effect of inhibitors on IL-17A secretion by CD4+ cells. The cells are frozen CD4+ cells (STEMCELL, #70026), isolated from peripheral human blood and activated with anti-CD3 and anti-CD28 antibodies. The amount of IL-17a secreted is measured by the TR-FRET (kit HTRF® Human Interleukin 17A (Cisbio, #64H17PEC)) technology.The cells are rapidly thawed, resuspended in their culture medium (RPMI inactivated 10% FCS) supplemented with soluble anti-CD28 antibodies and seeded (100 000 cells/well) in 96-well plates precoated with anti-CD3 antibodies. The cells are then treated with the ranges of inhibitors to be tested (from 1000 nM to 0.05 nM, 0.1% DMSO). After 4 days of incubation, the HTRF signal is measured using a microplate reader (λexcitation=337 nm, λemission=620/665 nm). The ratios obtained (665/620) are normalized relative to the positive control (cells activated with anti-CD3 and anti-CD28, 0.1% DMSO). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 510.68, ALogP 3.55, HBA 6, HBD 1, PSA 116, QED 0.52
Compound (SMILES): CCCCCCC(C)NC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: JAGBBCKTZUCCAB-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 520.61, ALogP 5.06, HBA 4, HBD 5, PSA 128.01, QED 0.24
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(C(F)(F)F)cc2)c1
InChIKey: SPGCFZXNJYGZNU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 363.3, ALogP 3.56, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2F)c1
InChIKey: DOZDKMPUJLMVHD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 347.73, ALogP 3.34, HBA 5, HBD 1, PSA 77.24, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CC5)C4)c3c2)cn1
InChIKey: VHJUNSAHYMIUCR-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 389.46, ALogP 3.12, HBA 6, HBD 1, PSA 80.24, QED 0.72
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(O)C(F)(F)F)cc4)n3)c2c1
InChIKey: FJJYLFOCODVIDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.43, ALogP 4.9, HBA 6, HBD 2, PSA 75.86, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NO)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1
InChIKey: SRUSGFVPPVTIQP-YYSDWVBWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 354.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 547.41, ALogP 4.43, HBA 4, HBD 5, PSA 123.32, QED 0.13
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(N(C)CC3CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: VVPMPNSAQCKPKG-UHFFFAOYSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: I L-17A Secretion: This model allows measurement of the effect of inhibitors on IL-17A secretion by CD4+ cells. The cells are frozen CD4+ cells (STEMCELL, #70026), isolated from peripheral human blood and activated with anti-CD3 and anti-CD28 antibodies. The amount of IL-17a secreted is measured by the TR-FRET (kit HTRF® Human Interleukin 17A (Cisbio, #64H17PEC)) technology.The cells are rapidly thawed, resuspended in their culture medium (RPMI inactivated 10% FCS) supplemented with soluble anti-CD28 antibodies and seeded (100 000 cells/well) in 96-well plates precoated with anti-CD3 antibodies. The cells are then treated with the ranges of inhibitors to be tested (from 1000 nM to 0.05 nM, 0.1% DMSO). After 4 days of incubation, the HTRF signal is measured using a microplate reader (λexcitation=337 nm, λemission=620/665 nm). The ratios obtained (665/620) are normalized relative to the positive control (cells activated with anti-CD3 and anti-CD28, 0.1% DMSO). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 521.75, ALogP 5, HBA 6, HBD 1, PSA 90.77, QED 0.48
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1[N+](=O)[O-]
InChIKey: YSHINJOWYCKPPB-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 584.5 nM (pChEMBL 6.230000019073486)
Descriptors: MW 478.51, ALogP 3.05, HBA 9, HBD 1, PSA 132.61, QED 0.42
Compound (SMILES): COCCCC1CCCCN1C(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: FKHACMIQRQBFHP-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.62, ALogP 4.39, HBA 5, HBD 4, PSA 128.45, QED 0.31
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cn3cccc3)ns2)n1
InChIKey: RKRJYSMZCAUETE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 376.45, ALogP 3.48, HBA 8, HBD 2, PSA 88.72, QED 0.49
Compound (SMILES): CCN(CCCCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1N(C)C
InChIKey: CSWIIFCYYUHBNG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 471.67, ALogP 5.23, HBA 7, HBD 0, PSA 46.94, QED 0.32
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(C4=Nc5cscc5NC(=O)C4)cc3)cc2C(F)(F)F)CC1
InChIKey: OKHZIVXQKINVAO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) after 40 mins in presence of [gamma-33P]-ATP by liquid scintillation counting method
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 570.64, ALogP 6.01, HBA 6, HBD 3, PSA 89.07, QED 0.34
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccncc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: YKQSNKYYLKARPT-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 410.48, ALogP 3.26, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): COc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: SVCKUILRFZXYLH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) preincubated with enzyme
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 325.32, ALogP 2.55, HBA 6, HBD 1, PSA 86.47, QED 0.75
Compound (SMILES): Nc1cccc(-c2cc(-c3ccccc3)cc3nc(N)n(CC4CCCO4)c(=O)c23)c1
InChIKey: VEWFKNUERSAOIS-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.49, ALogP 4.07, HBA 6, HBD 2, PSA 96.16, QED 0.49
Compound (SMILES): CCNC(=O)c1cc2c(-c3cccc(OCCCCCCOc4ccc(Nc5nc(-c6cnn(CCCCCCC(=O)NO)c6)c6cc[nH]c6n5)cc4)c3)nc(N)nc2s1
InChIKey: AAEICMCECKWAAC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 832, ALogP 8.04, HBA 14, HBD 6, PSA 220.11, QED 0.02
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIKey: RJXWGPDMMDILGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.42, ALogP 4, HBA 6, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3ncn(-c4ccc(Cl)cc4)c3n2)c(OC)cc1N(C)CCN(C)C
InChIKey: PDHOXFCDPDNUDD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 521.03, ALogP 4.34, HBA 9, HBD 2, PSA 100.44, QED 0.3
Compound (SMILES): COc1ccccc1CN(C)CCCCCCn1sc2cc(OC)c(OC)cc2c1=O
InChIKey: WFSYCTDTTKZFIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 444.6, ALogP 4.78, HBA 7, HBD 0, PSA 52.93, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(=O)NO)cc2)cc1
InChIKey: WNDZFLFSVTWZRB-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 361.32, ALogP 3.99, HBA 4, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): CO[C@H]1CC[C@H](CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
InChIKey: CSBKUBOVPUXFLO-MAVVKCOWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Time-resolved fluorescence energy transfer (TR-FRET) with MCL1
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 896.51, ALogP 9.44, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): Cc1cc2cc(OC3C[C@H]4CC[C@@H](C3)N4)ccc2oc1=O
InChIKey: CQJYLBTXDZXLEK-NNQSOWQGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 285.34, ALogP 2.76, HBA 4, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): C1=C/COc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)COC/1
InChIKey: WLSNEPFUAQBBFD-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 448.52, ALogP 4.42, HBA 8, HBD 1, PSA 81.88, QED 0.59
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1C
InChIKey: VBTJGVAETCYETH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as reduction in [3H]5-HT uptake preincubated for 10 mins followed by [3H]5-HT addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 437.58, ALogP 4.48, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): CCc1nc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)no1
InChIKey: XBRPSBXARPNOBH-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 518.51, ALogP 2.84, HBA 7, HBD 5, PSA 166.93, QED 0.25
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2cccc(F)c2)c1
InChIKey: RVWFSGMSJSTAIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 313.29, ALogP 2.68, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CN(C)c1ccc(C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NC2(C#N)CC2)cc1
InChIKey: OZMAYEIMCAAOBG-VWLOTQADSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 452.56, ALogP 3.93, HBA 4, HBD 2, PSA 85.23, QED 0.54
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3cc(C(F)(F)F)ccc3F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: DNVUWMRRGUVVRF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 536.89, ALogP 7.22, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3sc(C(C)C)nc3c2Cl)nc1
InChIKey: SWNWQSKUVNWGJQ-GFUIURDCSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.95, ALogP 5.8, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): CN(C)CCc1cnn(-c2cc(C(=O)O)ccn2)c1OCc1ccc(F)cc1
InChIKey: ALHWXWTUDYISRS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.41, ALogP 2.79, HBA 6, HBD 1, PSA 80.48, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)NC)ncn1-2
InChIKey: PIPOCLOMPZRSLC-CYBMUJFWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-flunitrazepam from recombinant rat GABAA receptor alpha3beta3gamma2S expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 372.4, ALogP 3.26, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(F)c(F)c2)c1
InChIKey: HMFDIJHBCQAEDL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 301.25, ALogP 2.91, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): O=C(N[C@@H]1CCCNC1)c1cc2cccc(Br)c2s1
InChIKey: LRYYPTVUWGMZQB-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Positive allosteric modulation of human alpha4beta2 nAChR expressed in HEK cells preincubated for 15 mins followed by dihydro-beta-erythroidine hydrobromide addition by fluorometric analysis
Measurement: EC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 339.26, ALogP 3.15, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: KGWCBORIZBPTEG-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.48, ALogP 3.26, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3ccc(F)c(Cl)c3)c2)nc1
InChIKey: NBTLIQRFOOKTGO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 4016 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.96, ALogP 5.19, HBA 4, HBD 3, PSA 66.05, QED 0.47
Compound (SMILES): COC(=O)C1(NC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)CCCCC1
InChIKey: MCQIIRWTXAPGJA-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 548.58, ALogP 3.57, HBA 6, HBD 5, PSA 154.31, QED 0.3
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(F)cc2F)c1
InChIKey: WTMJZFIQFSYVHA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 301.25, ALogP 2.91, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): CNC(=O)c1ncc2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12
InChIKey: SMYWDSZXWMKRLF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD3 bromodomain 2 (306 to 417residues) (unknown origin) expressed in Escherichia coli Rosetta2 DE3 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 351.37, ALogP 2.75, HBA 6, HBD 2, PSA 105.93, QED 0.59
Compound (SMILES): COc1ccc(C/C(=N\O)c2nc3ccc(Cl)cc3o2)cc1
InChIKey: VZWNCNFGOWGOEK-XMHGGMMESA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 signaling expressed in HEK-Blue cells co-expressing MD2/CD14 assessed as reduction in LPS-induced NF-kappaB activation-mediated SEAP production preincubated for 2 hrs followed by LPS stimulation for 20 hrs by colorimetric assay
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 316.74, ALogP 3.91, HBA 5, HBD 1, PSA 67.85, QED 0.45
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2nc3ccccc3s2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: RPFPLGIAONJHOM-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.57, ALogP 4.48, HBA 5, HBD 2, PSA 94.88, QED 0.42
Compound (SMILES): O=C(NCC1CCN(c2nc3ccccc3o2)CC1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: AKIWPCVQIKPYHH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-inhibitor complex using Z-Arg-Arg-AMC as substrate in presence of pH 6 phosphate buffer by fluorescence assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 447.45, ALogP 3.64, HBA 8, HBD 2, PSA 134.63, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1(C#N)CCS(=O)(=O)CC1
InChIKey: ULFKHVBAISSIOJ-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 467.59, ALogP 3.09, HBA 5, HBD 2, PSA 116.13, QED 0.65
Compound (SMILES): C#CCN(Cc1ccco1)C(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: ANKZJMPLDCCDAO-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 540.56, ALogP 3.77, HBA 5, HBD 4, PSA 132.36, QED 0.25
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(NC(C)=O)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: RGNZNWVPZKJPFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr by Kinase-Glo luminescence assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 505.53, ALogP 4.11, HBA 8, HBD 2, PSA 123.17, QED 0.4
Compound (SMILES): CC(=O)C1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: JNBFSDQPUBSKFV-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 10 degC by surface plasmon resonance assay
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 540.69, ALogP 2.6, HBA 7, HBD 3, PSA 128.7, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIKey: GRQGPXDFKLFKPO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 in human Raji cells assessed as downregulation of MYC gene expression by PCR method
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 407.5, ALogP 3.4, HBA 6, HBD 0, PSA 73.96, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc3c(c2)OCO3)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: BROIJWGKVDSFGU-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 351.36, ALogP 2.75, HBA 6, HBD 2, PSA 85.61, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1)B(O)O
InChIKey: HVWLSBSIMKMDFL-ULLSMJHZSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of 20S proteasome in human K562 cells using Z-nLPnLDaminoluciferin as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 615.49
Compound (SMILES): C[C@]1(O)CC[C@@](CN)(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: AGRAHYYFJIILCF-OKILXGFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)-mediated uptake
Measurement: IC50 = 9572 nM (pChEMBL 5.019999980926514)
Descriptors: MW 288.22, ALogP 3.51, HBA 2, HBD 2, PSA 46.25, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N(CC)CC)cc3OC)n2)c1
InChIKey: TXXKGJZYRJUPQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant phosphorylation in human NCI-H1975 cells after 1 hr by ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 475.55, ALogP 4.84, HBA 7, HBD 4, PSA 120.51, QED 0.31
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(-c3cccc(C(=O)O)c3)c2c(=O)n1CC1CCCO1
InChIKey: YZGHWKNHLHTVCA-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.49, ALogP 4.19, HBA 6, HBD 2, PSA 107.44, QED 0.48
Compound (SMILES): Fc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: YCLFWWKRZXZOEX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-tryptophan as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.24, ALogP 5.29, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NXGWHVWTEAHKPX-BIPAWCBVSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9 N154G mutant/alpha10 nACHR (3:1) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 17020 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1807.01
Compound (SMILES): CC1CCCN(C(=O)CSC[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: GOCKZFNRKPOAGC-PUGIBVIZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain DAT assessed as reduction of [3H]-DA re-uptake preincubated for 30 mins followed by [3H]-DA addition measured after 5 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.01, ALogP 4.37, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N(CCO)Cc3ccco3)c2)NC(=O)N1
InChIKey: XDRQDASDMMOFJE-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 546.56, ALogP 3.13, HBA 6, HBD 5, PSA 152.59, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(Cn2nc(Cc3ccccc3)cc2-c2ccc(F)cc2)cc1
InChIKey: KDVIHOVAOWATMS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.44, ALogP 4.45, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N3CCC4CCC(C3)N4C)c2)NC(=O)N1
InChIKey: VFPFHOUBXUSYRA-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 545.62, ALogP 3.21, HBA 5, HBD 4, PSA 122.46, QED 0.39
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2
InChIKey: YJEFCZJZEASKIO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Activity at EP1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.44, ALogP 4.56, HBA 4, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cn3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: QEIIWOFOFSQYRJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 536.34, ALogP 6.99, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)C)sc3c2F)nc1
InChIKey: PPXLALYWMYNZHX-GFUIURDCSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 399.49, ALogP 5.28, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccccc3)cc3nc(N)n(CC4CCCO4)c(=O)c23)cc1
InChIKey: YJVGGOHDMVXVFX-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.5, ALogP 3.59, HBA 6, HBD 2, PSA 113.23, QED 0.49
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)N(C)Cc3cc(C)[nH]n3)c2)NC(=O)N1
InChIKey: VMUHCBLMQWIREU-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 516.54, ALogP 3.27, HBA 5, HBD 5, PSA 147.9, QED 0.27
Compound (SMILES): COc1ccccc1C(=O)O/N=C(\C)c1nc2ccccc2o1
InChIKey: GELNZECOIXMKEF-YBFXNURJSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 signaling expressed in HEK-Blue cells co-expressing MD2/CD14 assessed as reduction in LPS-induced NF-kappaB activation-mediated SEAP production preincubated for 2 hrs followed by LPS stimulation for 20 hrs by colorimetric assay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 310.31, ALogP 3.42, HBA 6, HBD 0, PSA 73.92, QED 0.42
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN3CCN(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: WGOGYACSNFLTHT-KRMOPOIMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 670.04, ALogP 8.87, HBA 4, HBD 2, PSA 55.81, QED 0.21
Compound (SMILES): COc1cccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: QRFIASHLIJORNJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-tryptophan as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.27, ALogP 5.16, HBA 4, HBD 0, PSA 36.28, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n(CCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: RJFQGJRGMDZGTD-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.38, ALogP 4.24, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(NCCCN)n3)c2c1
InChIKey: YUSLVKTWCYEISD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 325.42, ALogP 2.4, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ncccn3)ns2)n1
InChIKey: FGEGZTKYIBPDPJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 389.45, ALogP 3.01, HBA 9, HBD 2, PSA 109.57, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NO)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIKey: JXKIBHDACODLNS-YYSDWVBWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 502.96, ALogP 4.32, HBA 4, HBD 5, PSA 123.32, QED 0.14
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NC(C)CCCC(C)C)c2)NC(=O)N1
InChIKey: ISBXHTMEEVYAJR-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.61, ALogP 4.91, HBA 4, HBD 5, PSA 128.01, QED 0.27
Compound (SMILES): CC(c1ccncc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: AFCVBBFSNCLHTN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 530.46, ALogP 6.07, HBA 7, HBD 0, PSA 62.97, QED 0.28