lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCC/C=C/C2
InChIKey: ZTCIFSNFMKJMGG-DUXPYHPUSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 494.44, ALogP 6.41, HBA 6, HBD 2, PSA 75.62, QED 0.3
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: GQTSATIPZYKDAN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 293.3, ALogP 1.98, HBA 5, HBD 2, PSA 115.33, QED 0.51
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccnc(OC5CC5)c4)cnn3cc2OCCC(C)(C)O)cn1
InChIKey: KPXQGLYUMYUHHN-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 434.5, ALogP 3.27, HBA 9, HBD 1, PSA 99.59, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)NC2COc3ccc(F)cc3C2)cc1Cl
InChIKey: QAOFHWBMDKLLIX-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of human wild-type full-length MALT1 (329 to 824 residues) protease activity using Ac-Leu-Arg-Ser-Arg Rh110-dPro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 350.78, ALogP 3.61, HBA 3, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): CCC(=O)N(Cc1ccco1)C1(C(=O)Nc2ccc(OC)cc2)CCN(CCc2ccccc2)CC1
InChIKey: CRRABJGXEDYUER-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human DOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 489.62, ALogP 4.74, HBA 5, HBD 1, PSA 75.02, QED 0.45
Compound (SMILES): COc1cncc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIKey: VQMXJJRDXPPSEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 405.41, ALogP 4.05, HBA 7, HBD 1, PSA 95.7, QED 0.5
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2=CCN(C3CC3)CC2)cc1)c1ccccc1
InChIKey: RPFSTFQWEZUREI-FJISBNMDSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.61, ALogP 6.38, HBA 3, HBD 2, PSA 43.7, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCC2Cc3ccc(Cl)cc3CN2)[C@@H](O)[C@H]1O
InChIKey: FUQUXYWSTKUPJK-SYDIUPFYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]-clonidine from Sprague-Dawley rat alpha2 adrenergic receptor by radioligand binding assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 506.03, ALogP 0.72, HBA 11, HBD 5, PSA 143.37, QED 0.28
Compound (SMILES): Cc1cc(Nc2ccc(C#N)c(C)c2)nc(-c2ccccc2)n1
InChIKey: LYASFKGUAVXXBK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 15 mins followed by pheophorbideA addition and measured after 2 hrs by flow cytometric analysis
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 300.37, ALogP 4.38, HBA 4, HBD 1, PSA 61.6, QED 0.78
Compound (SMILES): Cc1cc(C)cc(COc2ccc3c(CN4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)c1
InChIKey: FTACHLQLFVVPCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 468.6, ALogP 5.31, HBA 5, HBD 0, PSA 45.92, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)N2CCOc3ccc(-c4ccncc4)cc3C2)cc1
InChIKey: BSYSEKWYVIXZSN-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.43, ALogP 4.18, HBA 4, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2Br)n1
InChIKey: JTKCHMXVNWZDGD-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.31, ALogP 2.99, HBA 5, HBD 1, PSA 86.09, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: SHVBLYYSSBZTKR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.57, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4OC)nc3n(C(C)C)c2=O)nc1
InChIKey: LJJGSZBUDJPDAX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 526.58, ALogP 2.04, HBA 13, HBD 1, PSA 163.97, QED 0.34
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2Cc1ccc(C(=O)NO)cc1
InChIKey: WKBNLVBBMJDNLX-WKVCDGSWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.46, ALogP 3.38, HBA 7, HBD 4, PSA 123.49, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIKey: OTUGCHFZZFSDFY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 4.41, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncccn2c1=O)c1ccc(C2CC2)c(F)c1
InChIKey: PIYYNQPPDKGZCF-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.37, ALogP 1.78, HBA 6, HBD 1, PSA 81.29, QED 0.76
Compound (SMILES): Cl.OCCC/C(=C(/c1ccc(C2CCN(C3CC3)C2)cc1)c1cccc(O)c1)c1ccccc1
InChIKey: FNIHKXFVIQOEFM-BXGDTPBJSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 6.08, HBA 3, HBD 2, PSA 43.7, QED 0.42
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: PXHKLSXEKGZKMK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 572.46, ALogP 7.24, HBA 6, HBD 1, PSA 80.73, QED 0.24
Compound (SMILES): N[C@@H]1CCCN(c2cc(Nc3ccccc3Cl)n3nccc3n2)C1
InChIKey: OOLDVMRTAHXKGZ-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.83, ALogP 3.05, HBA 6, HBD 2, PSA 71.48, QED 0.77
Compound (SMILES): CC(CCO)n1nc(-c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: PIEMVAGVIAJXCC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 2.87, HBA 6, HBD 3, PSA 116.39, QED 0.58
Compound (SMILES): Cl.NCCSC(=O)SCc1ccccc1
InChIKey: RKELGMVQJLQRJE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 227.35, ALogP 2.73, HBA 4, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): COc1cc(-c2nc([C@@H]3CCCN(C(=O)C4(C)COC4)C3)n3ccnc(N)c23)ccc1C(=O)Nc1cc(C(F)(F)F)ccn1
InChIKey: CCUUZHZXPHSILP-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 609.61, ALogP 4.4, HBA 9, HBD 2, PSA 136.97, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(OC)cc(OC)c3)ccc12
InChIKey: XEZVRFAIDFHWBG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.48, ALogP 4.62, HBA 5, HBD 3, PSA 105.34, QED 0.36
Compound (SMILES): O=C(O)c1cccc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: LQFSDDUNGAOWKF-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.34, ALogP 3.7, HBA 4, HBD 1, PSA 62.66, QED 0.87
Compound (SMILES): O=C(c1ccccc1)N(CCCN1CCC(c2noc3cc(F)ccc23)CC1)CC1CC1
InChIKey: QUQIRGIEPRATEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO-K1 cells measured after 15 mins by FLIPR assay
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 435.54, ALogP 5.09, HBA 4, HBD 0, PSA 49.58, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCO)cc1OCc1ccccc1
InChIKey: ALINBIYMJCUAFW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.4, ALogP 2.34, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ncnc3ccccc23)n1
InChIKey: QTEKWFKGOIRYGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
Assay: Inhibition of ASK2 (unknown origin)
Measurement: IC50 = 1481 nM (pChEMBL 5.829999923706055)
Descriptors: MW 374.41, ALogP 3.51, HBA 7, HBD 2, PSA 110.51, QED 0.57
Compound (SMILES): Cc1cc(N[C@H]2CCc3ccc(Cl)cc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: MIVYUYYPBSQCPE-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.83, ALogP 4.17, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): CCCCc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VDRAHCKGJIOZHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 385.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 454.57, ALogP 2.24, HBA 5, HBD 4, PSA 147.46, QED 0.43
Compound (SMILES): O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIKey: GOGBWBYISCJIPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 365.46, ALogP 4.94, HBA 1, HBD 1, PSA 32.98, QED 0.5
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CCOC(C)C)CC3)nc12
InChIKey: DDRUJRNOLSVDMR-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in GalCer accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.5, ALogP 3.22, HBA 6, HBD 1, PSA 57.7, QED 0.76
Compound (SMILES): Oc1ccc(-n2cc(-c3ccccn3)nn2)cc1
InChIKey: FWCDFBFRXPYHIG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Displacement of 4'-(7-Hydroxy-2-oxo-2H-chromen-3-yl)-[1,1'-biphenyl]-4-carboxylic acid from C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by probe addition and measured after 10 mins by fluorescence assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.25, ALogP 2.03, HBA 5, HBD 1, PSA 63.83, QED 0.74
Compound (SMILES): Cc1c(C(=O)/C=C/Nc2cccc(C(=O)O)c2)sc2nc3ccccc3n12
InChIKey: GADOXONVQYXDRX-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 74600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 377.43, ALogP 4.36, HBA 6, HBD 2, PSA 83.7, QED 0.4
Compound (SMILES): CC(C)C#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2nc(-c3ccc([C@H]4CC[C@H](NC(=O)c5cnc(CO)cn5)CC4)cc3)c[nH]2)c2ccccc2)C1
InChIKey: SYKHVBAWKOVVNL-SRFGQFSHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1b NS5A
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 815.98, ALogP 5.39, HBA 9, HBD 5, PSA 194.77, QED 0.12
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2c(Cl)cccn2c1=O
InChIKey: RXHAROKPHMWUME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti human IgM-stimulated calcium flux preincubated for 1 hr followed by goat anti human IgM addition and measured for 180 secs by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 553.02, ALogP 5.04, HBA 6, HBD 3, PSA 122.59, QED 0.28
Compound (SMILES): Cc1cc(C)c(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: OKHHETWNMVDAIU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 646.79, ALogP 6.1, HBA 8, HBD 2, PSA 128.17, QED 0.2
Compound (SMILES): COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(C)F
InChIKey: LXPLSZAVQYCVGQ-CLYVBNDRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human ductal carcinoma breast cell line. MCF-7 cells were revived directly from a cryovial (approx 5×106 cells) in Assay Medium (phenol red free Dulbecco's Modified Eagle's medium (DMEM); Sigma D5921) containing 2 mM L-Glutamine and 5% (v/v) Charcoal/Dextran treated foetal calf serum. Cells were syringed once using a sterile 18G×1.5 inch (1.2×40 mm) broad gauge needle and cell density was measured using a Coulter Counter (Beckman). Cells were further diluted in Assay Medium to a density of 3.75×104 cells per mL and 40 μL per well added to transparent bottomed, black, tissue culture-treated 384 well plates (Costar, No. 3712) using a Thermo Scientific Matrix WellMate or Thermo Multidrop. Following cell seeding, plates were incubated overnight at 37° C., 5% CO2 (Liconic carousel incubator). Test data was generated using the LabCyte Echo model 555 compound reformatter which is part of an automated workcell (Integrated Echo 2 workcell). Compound stock solutions (10 mM) of the test compounds were used to generate a 384 well compound dosing plate (Labcyte P-05525-CV1). 40 μL of each of the 10 mM compound stock solutions was dispensed into the first quadrant well and then 1:100 step-wise serial dilutions in DMSO were performed using a Hydra II (MATRIX UK) liquid handling unit to give 40 μL of diluted compound into quadrant wells 2 (0.1 mM), 3 (1 μM) and 4 (0.01 μM), respectively. 40 μL of DMSO added to wells in row P on the source plate allowed for DMSO normalisation across the dose range. To dose the control wells 40 μL of DMSO was added to row O1 and 40 μL of 100 μM fulvestrant in DMSO was added to row O3 on the compound source plate.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 497.63, ALogP 5.11, HBA 5, HBD 2, PSA 56.42, QED 0.43
Compound (SMILES): CCCCCCCC/C=C1\C=C(C(F)(F)F)c2cc(O)c(O)cc21
InChIKey: OWYMWLCFHDHVAH-UKTHLTGXSA-N
Target: Protein disulfide-isomerase A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13667
Assay: Inhibition of PDIA4 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1 hr and measured by insulin reduction assay
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 340.39, ALogP 6.19, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): COc1ccc(-c2ccnc3c(/N=N/c4ccc(S(N)(=O)=O)cc4)c(N)nn23)cc1
InChIKey: BMZCHLZLVYKQMW-WCWDXBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 423.46, ALogP 3.05, HBA 9, HBD 2, PSA 150.32, QED 0.47
Compound (SMILES): COc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: GEXUHNGZLUQIMG-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 217.27, ALogP 2.5, HBA 3, HBD 1, PSA 48.39, QED 0.86
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(S)O[C@H]2[C@H]1F
InChIKey: WBEHEZDHRLNQIK-IRYAPSAPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING in human THP-1-Dual cells assessed as induction of type I IFNs by measuring stimulation of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 695.52, ALogP 2.32, HBA 18, HBD 4, PSA 222.97, QED 0.17
Compound (SMILES): CN(C)CCC1CCCC(c2ccccc2)C1
InChIKey: ZYBYYRNPRPPBBV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane incubated for 120 mins by liquid scintillation counting method relative to control
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 231.38, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4ccccc4NC(=O)C(C)C)n[nH]c3c2)c1
InChIKey: LTXNFFSQIAKEBK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 458.52, ALogP 5.09, HBA 5, HBD 3, PSA 105.34, QED 0.36
Compound (SMILES): CS(=N)(=N)Cc1cc2cc(c1)OCCCCOc1c(F)cccc1-c1nc(ncc1F)N2
InChIKey: DBOXIXXMMCQDIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged human CDK2 (M1 to L298 residue)/cyclin E1 (M1 to A395 residue) expressed in sf9 insect cells using biotin Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 459.52, ALogP 5.53, HBA 7, HBD 3, PSA 103.97, QED 0.47
Compound (SMILES): N=c1c2c(-c3ccc(Cl)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2ncn1N
InChIKey: YLDDYPASMRPXAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 142.2 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.88, ALogP 1.99, HBA 7, HBD 3, PSA 132.78, QED 0.44
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(F)n4)n3)cc12
InChIKey: UXDHJZXXNJZCJZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by plate-based planar patch clamp method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 423.46, ALogP 1.85, HBA 9, HBD 2, PSA 105.79, QED 0.49
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: XFDKMPCSDVCXCQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 427.1 nM (pChEMBL 6.369999885559082)
Descriptors: MW 297.36, ALogP 1.87, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1cccc(Cl)c1Cl
InChIKey: IKUYEYLZXGGCRD-ORAYPTAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Mus musculus
UniProt: P35235
Assay: Inhibition of SHP2 in mouse EMT6 cells harboring SOS1 mutation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.37, ALogP 3.58, HBA 6, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2ncc3ccccc3n2)n1
InChIKey: FOTUGUOSNRAFAQ-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
Assay: Inhibition of ASK2 (unknown origin)
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 390.41, ALogP 2.48, HBA 8, HBD 3, PSA 130.74, QED 0.48
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(C(C)C)c(F)cc2OC)[nH]1
InChIKey: BQWFIIWFCIDPNV-VPUSJEBWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 554.75, ALogP 6.56, HBA 5, HBD 2, PSA 87.32, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncc(F)cc34)cs2)c1
InChIKey: PTZWBJZYUKABMZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 445.5, ALogP 3.38, HBA 6, HBD 3, PSA 116.84, QED 0.42
Compound (SMILES): Cc1cccc(Cc2cn(CCCCCCC(=O)NO)c3ccc(-c4c(C)noc4C)cc23)c1
InChIKey: KPYXYHJFASGCDD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.59, ALogP 6.27, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C(F)(F)F)c2=O)nc1
InChIKey: ZGCBUHCNTNDCGG-ZDUSSCGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human whole blood derived CD4-positive T cells assessed as inhibition of IL-17 secretion from differentiated Th17 cells preincubated for 1 hr and measured after 48 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 590.59, ALogP 3.45, HBA 12, HBD 1, PSA 154.74, QED 0.3
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnnc3)oc12
InChIKey: DRMRRAWJDOQLKK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.36, ALogP 3.43, HBA 7, HBD 0, PSA 83.68, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHQONNLUWUCJOW-NHMULKRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 1117.33
Compound (SMILES): COc1cc(OC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)CC1
InChIKey: MRUYVXJFVOSZEV-CLYVBNDRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human ductal carcinoma breast cell line. MCF-7 cells were revived directly from a cryovial (approx 5×106 cells) in Assay Medium (phenol red free Dulbecco's Modified Eagle's medium (DMEM); Sigma D5921) containing 2 mM L-Glutamine and 5% (v/v) Charcoal/Dextran treated foetal calf serum. Cells were syringed once using a sterile 18G×1.5 inch (1.2×40 mm) broad gauge needle and cell density was measured using a Coulter Counter (Beckman). Cells were further diluted in Assay Medium to a density of 3.75×104 cells per mL and 40 μL per well added to transparent bottomed, black, tissue culture-treated 384 well plates (Costar, No. 3712) using a Thermo Scientific Matrix WellMate or Thermo Multidrop. Following cell seeding, plates were incubated overnight at 37° C., 5% CO2 (Liconic carousel incubator). Test data was generated using the LabCyte Echo model 555 compound reformatter which is part of an automated workcell (Integrated Echo 2 workcell). Compound stock solutions (10 mM) of the test compounds were used to generate a 384 well compound dosing plate (Labcyte P-05525-CV1). 40 μL of each of the 10 mM compound stock solutions was dispensed into the first quadrant well and then 1:100 step-wise serial dilutions in DMSO were performed using a Hydra II (MATRIX UK) liquid handling unit to give 40 μL of diluted compound into quadrant wells 2 (0.1 mM), 3 (1 μM) and 4 (0.01 μM), respectively. 40 μL of DMSO added to wells in row P on the source plate allowed for DMSO normalisation across the dose range. To dose the control wells 40 μL of DMSO was added to row O1 and 40 μL of 100 μM fulvestrant in DMSO was added to row O3 on the compound source plate.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 496.6, ALogP 4.83, HBA 5, HBD 1, PSA 53.62, QED 0.46
Compound (SMILES): Fc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOC/C=C\C2
InChIKey: VDKSKRFXAZZPNE-UPHRSURJSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) assessed as reduction in NADPH production using sodium(D)-isocitrate and NADP as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.41, ALogP 4.38, HBA 7, HBD 2, PSA 84.85, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2cccnc2OC)nc1C#N
InChIKey: WKXRYMCWFRFGGI-YADHBBJMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.65, ALogP 4.17, HBA 7, HBD 2, PSA 124, QED 0.41
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: AWVXRDOQCOHYDO-NXDWNWMYSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 537.63, ALogP 5.13, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): CN(C)Cc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1
InChIKey: UFLKOHXZUYAESL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 463.52, ALogP 5.43, HBA 5, HBD 2, PSA 86.38, QED 0.36
Compound (SMILES): Cc1cn([C@H](C)[C@H]2CCNC[C@@H]2F)c2nc(C(N)=O)cc(Cl)c12
InChIKey: GACLTRJMGHVCIN-FOGDFJRCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 338.81, ALogP 2.61, HBA 4, HBD 2, PSA 72.94, QED 0.9
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2-c2ccc3ccccc3c2)n1
InChIKey: BIACSSXDUXVEGP-QFIPXVFZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 516.57, ALogP 5.04, HBA 5, HBD 1, PSA 86.09, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ncccn3)CC2)cc1
InChIKey: ZVNONGKMYAONBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 b using 4-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 452.59, ALogP 0.9, HBA 8, HBD 2, PSA 121.52, QED 0.64
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc2c1C[C@@H]1COCCN21
InChIKey: XXVSQSOIIVGFNA-GHMZBOCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant N-terminal GST-fused mTOR (1360 to 2549 residues) (unknown origin) by TR-FRET assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 419.44, ALogP 1.44, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2COC2)[C@@H](O)[C@H]1O
InChIKey: JQZXCSIXUVOYDD-QRIDJOKKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.31, ALogP -2.46, HBA 10, HBD 4, PSA 157.64, QED 0.48
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ccccn3c2=O)cc1
InChIKey: UBVWQUXLOWAGAY-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 310.36, ALogP 1.68, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): CN(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(C(=O)Nc4cccnc4)c3c2)c1
InChIKey: IKVOBHXHPOWLRJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.43, ALogP 3.37, HBA 5, HBD 3, PSA 115.9, QED 0.48
Compound (SMILES): CN1CCN(CCCCCOc2cccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)C3=O)c2)CC1
InChIKey: JUFHVPKDACFHKK-SWKFRHMKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by TR-FRET assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 602.71, ALogP 6.42, HBA 9, HBD 0, PSA 105.46, QED 0.1
Compound (SMILES): CC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cn3)ccc1F)N=C(N)S2
InChIKey: BXVBTUULDWOVOF-FQRJWFRCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human wild type APP assessed as reduction in Abeta40 production incubated for overnight by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 424.48, ALogP 4.18, HBA 6, HBD 1, PSA 92.13, QED 0.79
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3ccc(C(F)F)s3)cnc21
InChIKey: KTDMNJGDTMUKDB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Standard cell-based calcium flux assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2, 0.5 mM MgCl2 (standard assay) or 1.5 mM MgCl2 (HTS assay), 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC40 (standard assay) is used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.4, ALogP 2.63, HBA 6, HBD 0, PSA 60.13, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(Cl)c4)n2CCO3)ccn1
InChIKey: PKCYBFPHVFQMSI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using testosterone as substrate by MUX-MS/MS analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 403.87, ALogP 5.1, HBA 6, HBD 1, PSA 64.86, QED 0.51
Compound (SMILES): C/C=C/C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: FWVUYTUHMNSOTK-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 415.5, ALogP 4.24, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: CSLQALGLKKWBBK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using midazolam as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 598.99, ALogP 5.57, HBA 9, HBD 2, PSA 131.75, QED 0.14
Compound (SMILES): CCC(c1nc2ccc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: HKXFHHROUCHAPP-MCPYQZEQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS induced human whole blood assessed as tryptophan/kynurenine level measured after 18 hrs by RapidFire mass spectrometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.95, ALogP 7.37, HBA 2, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): Clc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: XNITVWNCNFQVDG-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 223.71, ALogP 1.46, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@H](C(=O)O)C3CCCCC3)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: COJPQLLOMWBEEN-ZCHKNENCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 456.58, ALogP 2.82, HBA 6, HBD 3, PSA 91.26, QED 0.63
Compound (SMILES): CCN1CC2(CCN(CCc3ccccn3)CC2)OC2(CC2)C1=O
InChIKey: STLNLOYFCPCOIM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 329.44, ALogP 1.87, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccccc1OC(F)(F)F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: XOSRMYNAUMUONH-QHCPKHFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 593.63, ALogP 6.66, HBA 6, HBD 3, PSA 109, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)NCc2ccccc2)cc1
InChIKey: GRFLMRGGHAVHMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 0.58, HBA 5, HBD 4, PSA 147.46, QED 0.5
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC(C)C
InChIKey: XGMUXKFWISFHAG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 132.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 587.75, ALogP 4.67, HBA 9, HBD 4, PSA 130.16, QED 0.18
Compound (SMILES): COc1cccc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n12
InChIKey: VGPSZSSMGOOQEU-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.35, ALogP 2.28, HBA 7, HBD 1, PSA 86.86, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(Nc2ncc(N3CCOCC3)c(Nc3ccccc3)n2)cc1)N1CCCCC1
InChIKey: RWUOCYNYQYDGGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of GST-tagged Tyro3 (unknown origin) (453 to 890 residues) using Axltide (KKSRGDYMTMQIG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 494.62, ALogP 3.98, HBA 8, HBD 2, PSA 99.69, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NO)cc1
InChIKey: FRNDBEYBKGOTNX-LLVKDONJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 300.34, ALogP 0.35, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CO[C@@H]1O[C@H](CNC(=O)c2cc(Br)c(C)n(Cc3ccc(F)cc3)c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: SKRSGLPHCNLKFU-BWZHCXAASA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cells using [ethanolamine-1-3H]AEA as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by liquid scintillation spectroscopy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.33, ALogP 0.29, HBA 8, HBD 4, PSA 130.25, QED 0.44
Compound (SMILES): c1cc2c(c(CC3CCC3)n1)CC[C@@H]1CNCCN21
InChIKey: XTFPZVLQJQUVFI-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 257.38, ALogP 2.15, HBA 3, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): COc1ccc(C2N=C(C(N)=O)c3ncn(-c4ccc(N5CCN(C)CC5)c([N+](=O)[O-])c4)c3N2)cc1OC
InChIKey: GREQUBMKQXGAHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) using Rb protein as substrate incubated for 1 hr
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 520.55, ALogP 1.95, HBA 11, HBD 2, PSA 153.38, QED 0.35
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1)C1CCC1
InChIKey: BLNBTZUNDQNZHN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 486.54, ALogP 5.36, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: FGYZFLSKWNJOCH-SZXQPVLSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 576.45, ALogP 3.49, HBA 8, HBD 2, PSA 148.9, QED 0.19
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FQGOWPYBNKSIRG-SDNWHVSQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 407.51, ALogP 3.49, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)Cc2nnc(-c3ccc4ncccc4c3)o2)cc1OC
InChIKey: YXEGZDMTTKIGJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 404.43, ALogP 3.16, HBA 7, HBD 1, PSA 99.37, QED 0.5