lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cccc(-c5cc(=O)c6c(O)cc(O)cc6o5)c4)c3o2)cc1
InChIKey: CUUIHWZIFOVYPV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 520.49, ALogP 6.03, HBA 8, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2c(ccnc2F)C(N)=N1
InChIKey: RLVDCTMTAOERIM-QFIPXVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing APP assessed as reduction in Abeta40 by HTRF assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 418.41, ALogP 3.06, HBA 6, HBD 2, PSA 117.05, QED 0.63
Compound (SMILES): CNc1nc(C(F)(F)F)c(-c2ccnc(Nc3cccc(N4CCCNCC4)c3)n2)s1
InChIKey: PSNUTPHNERQRHY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.51, ALogP 4.2, HBA 8, HBD 3, PSA 78, QED 0.54
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: KZIUKYUXSWKSDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 530.6, ALogP 3.86, HBA 6, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cscn3)nc2c1F
InChIKey: UVXKAHKGJDUTIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity towards CDK12 (unknown origin) by Discover X assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 469.48, ALogP 2.88, HBA 10, HBD 2, PSA 109.67, QED 0.4
Compound (SMILES): CC1CCN1Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
InChIKey: WJQGHMVVAVQHFF-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) (1 to 148 residues) expressed in HEK293 cells incubated for 2 hrs in presence of N-cyclobutyl-2-(3-(4-(3-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-4l4,5l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanamido)butanamido)phenyl)imidazo[1,2-a]pyridine-6-carboxamide by NanoBRET assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 335.41, ALogP 2.25, HBA 5, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): CCN1CCC(NC(=O)c2ccc3nc(-c4ccccc4)cn3c2)CC1
InChIKey: YFDYHOGYIJFQGE-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.45, ALogP 3.22, HBA 4, HBD 1, PSA 49.64, QED 0.79
Compound (SMILES): O=C(NCc1cnco1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: HWVKFMSOKPCMIW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 357.39, ALogP 2.83, HBA 5, HBD 2, PSA 101.3, QED 0.73
Compound (SMILES): CN(CCC=C1c2ccccc2-c2ccccc21)C(CCO)C(=O)NCc1ccccc1
InChIKey: QTUSIFYNKFDOPP-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 426.56, ALogP 4.49, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(OC)c(C)c2)n3C)C1
InChIKey: QBXVPESHRNAPDT-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.47, ALogP 2.17, HBA 8, HBD 1, PSA 98.06, QED 0.71
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cl.Cl
InChIKey: CKKZDNADJKPOGH-FZIZHOOBSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human PDGFRalpha assessed as luminescence using poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 9450.07 nM (pChEMBL 5.03000020980835)
Descriptors: MW 327.38, ALogP 3.96, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIKey: PLWBVDLCWWJINE-IHLOFXLRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 601.79, ALogP 5.39, HBA 7, HBD 2, PSA 109.32, QED 0.35
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(C4CCCCC4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: DHEJDMFHGYXIPP-VNUFCWELSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 586.82, ALogP 5.73, HBA 5, HBD 1, PSA 65.12, QED 0.41
Compound (SMILES): CNC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: DOWYIWAYBWYUNF-DPVRBTCJSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 552.08, ALogP 2.5, HBA 10, HBD 4, PSA 156.53, QED 0.28
Compound (SMILES): CN1CCN(CCOc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NO)n3)cc2)CC1
InChIKey: ZGIUPZSSPXULHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 0.7632 nM (pChEMBL 9.119999885559082)
Descriptors: MW 497.99, ALogP 3.36, HBA 9, HBD 4, PSA 114.88, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2ccccc2)[nH]1
InChIKey: BTPNRALWSPISIP-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 5749 nM (pChEMBL 5.239999771118164)
Descriptors: MW 396.54, ALogP 3.73, HBA 4, HBD 2, PSA 78.09, QED 0.57
Compound (SMILES): CCC(=O)NCCC1CCc2ccc3nn(C)cc3c21
InChIKey: NSVWAZKYXRLSCN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 271.36, ALogP 2.52, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccccn4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: ZQUARDWQPDKFKF-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 581.76, ALogP 4.75, HBA 6, HBD 1, PSA 78.01, QED 0.39
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCO5)CO3)c2n1
InChIKey: RPNBYMKFWLYLKN-SRMJIJMDSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 473.46, ALogP 0.77, HBA 11, HBD 2, PSA 129.97, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: CRNIURWEBLRATC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.36, ALogP 5.41, HBA 4, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): Cc1c(NC(=O)CCN2CCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: WSCLCZKFOUHIBA-WJDWOHSUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 382.44, ALogP 3.38, HBA 3, HBD 3, PSA 77.23, QED 0.69
Compound (SMILES): O=c1cc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)c2ccccc2o1
InChIKey: QZGMNWXEWODPIB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.32, ALogP 1.67, HBA 9, HBD 1, PSA 120.59, QED 0.53
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCCc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIKey: CXWUSAWZABSDFH-FQEVSTJZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12C mutant (unknown origin) assessed as human SOS catalyzed nucleotide exchange measured after 60 mins by TR-FRET based guanine nucleotide exchange assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 600.67, ALogP 5.18, HBA 8, HBD 0, PSA 93.45, QED 0.3
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2c1
InChIKey: HGMMQCMKBSYTFD-WRPOGVCQSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 488.54, ALogP 2.09, HBA 10, HBD 2, PSA 107.85, QED 0.51
Compound (SMILES): CCCCc1[nH]c(=O)c(C(=O)N2CC[C@@H](c3ccccc3)C2)c(O)c1-c1c(OC)cccc1OC
InChIKey: BCINEYMTISNZFK-LJQANCHMSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 476.57, ALogP 4.74, HBA 5, HBD 2, PSA 91.86, QED 0.49
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(Cl)cc1
InChIKey: HXLHHYPRJYILKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 366.83, ALogP 2.44, HBA 4, HBD 2, PSA 106.33, QED 0.63
Compound (SMILES): CSc1ccc(NC2=C(c3ccccc3C(F)(F)F)C(=O)NC2=O)cc1
InChIKey: HTAPVEISXLGXRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 378.38, ALogP 3.91, HBA 4, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): CCNC(=O)c1ccc(OCc2ccncc2)c(-c2cn(C)nn2)c1
InChIKey: ROOBRVIMTBRWTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.38, ALogP 2.21, HBA 6, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)C[C@@H]1O
InChIKey: KIDRXSDFGBELIZ-FCEWJHQRSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 472.53, ALogP 0.72, HBA 10, HBD 3, PSA 162.32, QED 0.38
Compound (SMILES): COc1cccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)c1OC
InChIKey: MCBGNELDHPINOP-QFEZKATASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 798.6 nM (pChEMBL 6.099999904632568)
Descriptors: MW 511.59, ALogP 3.03, HBA 9, HBD 2, PSA 137.9, QED 0.28
Compound (SMILES): c1ccc([C@@H]2CCC[C@H](CCNCC3CCCCC3)O2)cc1
InChIKey: ZSVPNFIKILBFIS-UXHICEINSA-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 by solid scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)C)c12
InChIKey: FDHGHADAIXQJFA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.39, ALogP 3.74, HBA 6, HBD 1, PSA 85.94, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1ccc([N+](=O)[O-])cc1
InChIKey: CQNWLYUGTVHPNE-TZIWHRDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 411.46, ALogP 2.94, HBA 6, HBD 1, PSA 93.94, QED 0.43
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(C(C)C)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JIFYQOYEQOFQRW-DICXZTSXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4 fused PPARgamma LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.59, ALogP 6.86, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(OC(F)(F)F)c3)n2)C[C@@H]1O
InChIKey: KQFOWIKAKTVDSF-CLCXKQKWSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.52, ALogP 1.62, HBA 11, HBD 3, PSA 171.55, QED 0.31
Compound (SMILES): Cn1c(-c2ccccc2)cc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ccnc21
InChIKey: BCZOXFYHVGEAPI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 396.49, ALogP 6.26, HBA 3, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: FNHHVPPSBFQMEL-HURDOVMISA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of recombinant human BRDT BD2 (250 to 382 residues) expressed in bacterial expression system by bromoscan assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.48, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN(CCCCNC(=O)c3cc4ccccc4o3)C2)c1O
InChIKey: HCJSXNXLTDYAKZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 542.08, ALogP 5.01, HBA 6, HBD 3, PSA 104.04, QED 0.29
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3C(F)(F)F)c(=O)oc2c1
InChIKey: KGYXZMFMILEIEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.51, ALogP 7.36, HBA 3, HBD 1, PSA 50.44, QED 0.29
Compound (SMILES): Cl.Nc1c2c(nc3c(Br)cc(Br)cc13)CCCCC2
InChIKey: YHIWKKZYTRKUQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 89900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 370.09, ALogP 4.61, HBA 2, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): COCC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: RKYGMCSLWMPQPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 554.47, ALogP 3.07, HBA 6, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): O/N=C(/Nc1ccc(F)c(C(F)(F)F)c1)c1ccc2occc2c1
InChIKey: FBEDSQOYJWGCIF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 338.26, ALogP 4.84, HBA 3, HBD 2, PSA 57.76, QED 0.23
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(-c3ccccc3F)cc2)o1
InChIKey: UEGAXFMSGQNRAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.43, ALogP 4.83, HBA 6, HBD 0, PSA 59.46, QED 0.42
Compound (SMILES): CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(C)cc1
InChIKey: JYMDCPRDDLMNBL-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Displacement of (S)-N-(1-(2-[3H]-4-methoxyphenyl)propan-2-yl)-2-(2,3-dimethyl-7-oxothieno[2,3-d]pyridazin-6(7H)-yl)acetamide from human GPR139 expressed in CHO-TRex membranes incubated for 20 mins by scintillation counting assay
Measurement: Ki = 6215 nM (pChEMBL 5.210000038146973)
Descriptors: MW 336.4, ALogP 2.37, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): O=C1c2cnccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: GBNYKTSHWVBTQJ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.4, ALogP 2.37, HBA 8, HBD 1, PSA 97.54, QED 0.54
Compound (SMILES): COc1ccc2c(=O)c(/C=C/c3ccc(N(C)C)cc3)coc2c1
InChIKey: NKHCKNUVBPTGTQ-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using pargyline as incubated for 20 mins measuring increase in emission signal at 310 nm multimode plate reader assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 321.38, ALogP 4.04, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): [O-][S+]1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: UGLMDRPTTBWXIB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 391.38, ALogP 3.32, HBA 4, HBD 2, PSA 93.31, QED 0.49
Compound (SMILES): Cc1ccc(C(C)NC(=O)/N=C(\N)NCCCc2sc(N)nc2C)cc1
InChIKey: LIBHXUIZGKHXII-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 374.51, ALogP 2.65, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: RWQZSXGTDPICOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5CT from human 5-HT7R expressed in human HEK293 cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 482.43, ALogP 4.13, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cncc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: TZEWBPGVTYPITP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His-tagged SRC (unknown origin) using poly(Glu, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 489.01, ALogP 2.71, HBA 10, HBD 3, PSA 119.4, QED 0.46
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)cc3n([C@H](c3cc(C)on3)C3CCOCC3)c2c1
InChIKey: DIBNHWMOCZSWAS-MPJYBERFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) assessed as reduction in c-Myc expression
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 518.59, ALogP 4.97, HBA 9, HBD 1, PSA 104.02, QED 0.35
Compound (SMILES): CCc1c(C)c(-c2c[nH]nc2C(F)(F)F)nc2ccc3[nH]ncc3c12
InChIKey: HMAFXPLOLABOEY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.33, ALogP 4.39, HBA 3, HBD 2, PSA 70.25, QED 0.57
Compound (SMILES): O=C(O)c1ccc(N/C=C(\C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: DPGOLZQNGZZMNY-HMMYKYKNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.45, ALogP 3.99, HBA 5, HBD 2, PSA 100.54, QED 0.45
Compound (SMILES): CCc1nc(N[C@H](CNC)c2cccc(F)c2)c2cccc(C(N)=O)c2n1
InChIKey: FLGUGRAWIWHCJF-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged human AKT1 expressed in baculovirus expression system using TC-AHA-GRPRTSSFAEG-NH2 as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 367.43, ALogP 2.8, HBA 5, HBD 3, PSA 92.93, QED 0.6
Compound (SMILES): C=CCn1c(SCc2ccc(C(=O)NO)cc2)nnc1-c1ccncc1
InChIKey: ZLWNIOZDEQOURO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.43, ALogP 2.94, HBA 7, HBD 2, PSA 92.93, QED 0.29
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@H]2c1cccc2[nH]ccc12
InChIKey: GSJNKFKZXATUJK-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 2.94, HBA 3, HBD 3, PSA 83.22, QED 0.66
Compound (SMILES): Cn1cnc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: DGWFLRMBMMLPMA-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.49, ALogP 3.22, HBA 5, HBD 2, PSA 78.84, QED 0.54
Compound (SMILES): CC(C)CCOc1ccc(-c2nccc(O)n2)cc1C#N
InChIKey: DSXBBDBRBQAMBB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed type inhibition of bovine milk xanthine oxidase assessed as inhibitory constant using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 283.33, ALogP 3.15, HBA 5, HBD 1, PSA 79.03, QED 0.91
Compound (SMILES): COc1ccc2cc(S(N)(=O)=O)c(=O)oc2c1
InChIKey: XVISITFDMZIESK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 255.25, ALogP 0.45, HBA 5, HBD 1, PSA 99.6, QED 0.79
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)N4CC(OC)C4)C3)ncnc21
InChIKey: DRYBLTNKIICECT-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 438.49, ALogP 1.52, HBA 9, HBD 0, PSA 111.39, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)N/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: IXYSJYAMXFWCNW-OXWOXFIQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 529.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 387.42, ALogP 2.41, HBA 5, HBD 3, PSA 119.75, QED 0.68
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)c(C[C@H]1COCCN1c1nc3c(s1)C(=O)NC(C)(C)C3)cn2C
InChIKey: JVSGBNZVDWHFDO-KRWDZBQOSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of human PIK3C2B using phosphatidylinositol as substrate and 10 uM ATP after 1 hr by TR-FRET based Adapta universal kinase assay
Measurement: IC50 = 9.57 nM (pChEMBL 8.020000457763672)
Descriptors: MW 481.62, ALogP 2.85, HBA 7, HBD 1, PSA 79.7, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cnccn4)n3)cc1)CC2
InChIKey: FVZONMPEQMDCTR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 294.6 nM)
Measurement: EC50 = 97.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 622.69, ALogP 4.01, HBA 12, HBD 1, PSA 138.64, QED 0.23
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)C3CC3)sc2c1
InChIKey: JHDSITICBSAFEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: c-abl Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), bovine serum albumin (BSA), ethylene glycol-bis(β-aminoethyl ether)-N,N′,N′-tetraacetic acid (EGTA), tween-20, 1,4-dithiothreitol (DTT) and dimethyl sulfoxide (DMSO) were purchased from Sigma-Aldrich. HEPES buffer was purchased from Gibco. ABL1 kinase and Abltide were purchased from Signalchem.c-abl kinase activity was measured by Promega's ADP-Glo Assay. In this assay, His-tagged recombinant human ABL1 (0.25 ng/μl) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Abltide (0.01 μg/μl) and 5 μL of ATP (25 μM) in buffer (50 mM HEPES, 7.5; 10 mM MgCl2; 1 mM EGTA; 0.05% BSA; 0.01% Tween-20; 2 mM DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 30-min. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 40-min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 309.39, ALogP 4.02, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): COc1ccc(-c2ccccc2)cc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: UXMNMFIMTCHYIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 395.42, ALogP 3.71, HBA 5, HBD 2, PSA 91.22, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2cc(N3C[C@H]4C[C@H]4[C@@H]3Cc3ccccc3)[nH]c(=O)c2)CCO1
InChIKey: GCKKBGHFJIZIAB-QOJCHSLYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.48, ALogP 2.67, HBA 4, HBD 1, PSA 48.57, QED 0.91
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N(CC(=O)N[C@H](C#N)Cc1ccccc1)Cc1ccccc1
InChIKey: VKJLDYFITYYWMA-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human liver CatK using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 457.58, ALogP 3.61, HBA 5, HBD 1, PSA 91.02, QED 0.56
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc(Cc2cccc3cn[nH]c23)n1
InChIKey: OXHSLRVBTLARSF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.39, ALogP 1.8, HBA 4, HBD 3, PSA 99.77, QED 0.65
Compound (SMILES): CC(C)N1CC[C@@H](NC(=O)c2cc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)cs2)C1
InChIKey: WXTIZLXTOMJFTP-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 480.04, ALogP 5.7, HBA 6, HBD 2, PSA 62.19, QED 0.37
Compound (SMILES): CC(=O)N1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc21
InChIKey: DABPGIDEMDQWKD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 376.46, ALogP 3.88, HBA 6, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1
InChIKey: QOQADIYOLOHRAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-TNNI3K expressed in HEK-MSR2 cells assessed as reduction in TNNI3K autophosphorylation preincubated for 30 mins followed by pervanadate addition and measured after 20 mins by DELFIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 472.25, ALogP 6.28, HBA 5, HBD 3, PSA 88.17, QED 0.41
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)cc2)c1
InChIKey: JPGMGZWJJMJWEV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 509.63, ALogP 3.39, HBA 8, HBD 1, PSA 96.89, QED 0.49
Compound (SMILES): CNC(=O)[C@@H](C1CCOCC1)N(CC(c1ccccc1)c1ccccn1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: MDCZQITXTAMNNV-JUERFOTFSA-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 502.62, ALogP 2.9, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): CN1CCC(CC(=O)Nc2cc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)cc3F)ccn2)CC1
InChIKey: XRLWMHNBPLXCKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 623.69, ALogP 5.61, HBA 8, HBD 2, PSA 122.63, QED 0.26
Compound (SMILES): O=C1NCCC12CCN(c1c(-c3ccc4[nH]cnc4c3)cnc3[nH]ccc13)CC2
InChIKey: DWRDPMAVWSBVOL-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.46, ALogP 3.21, HBA 4, HBD 3, PSA 89.7, QED 0.49
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1C(=O)O
InChIKey: XZKJHCUXRYHRMJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 4436.09 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.56, ALogP 2.18, HBA 6, HBD 6, PSA 152.26, QED 0.17
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4cccs4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIKey: QOPCTDIJTCSBPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signaling pathway in human TF-1 cells assessed as reduction in GM-CSF induced STAT5 phosphorylation preincubated for 2 hrs followed by GM-CSF addition and measured after 10 mins by HTRF method
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.6, ALogP 3.71, HBA 8, HBD 1, PSA 112.6, QED 0.39
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)cc3)n2)C[C@@H]1O
InChIKey: LCCVIPVYENVOLZ-OGWOLHLISA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.97, ALogP 1.38, HBA 10, HBD 3, PSA 162.32, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: VFKTWKFVESBYTJ-NTFVMDSBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4 fused PPARgamma LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.57, ALogP 6.89, HBA 5, HBD 1, PSA 82.06, QED 0.27
Compound (SMILES): N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(COCc3ccccc3)cc2)n1
InChIKey: UUJRINRJMOENDZ-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 367.41, ALogP 1.86, HBA 7, HBD 2, PSA 116.15, QED 0.59
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C)CC3)cc2)c1
InChIKey: ZDAXIXBZLNLYRI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 535.67, ALogP 3.5, HBA 8, HBD 1, PSA 96.89, QED 0.47
Compound (SMILES): [2H]C([2H])(NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1)c1ccc(C(=O)O)cc1
InChIKey: LXZKIXQSLYEDMA-KBMKNGFXSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using QXL520-gamma-Abu-Pro-Cha-Abu-Smc-His-Ala-Dab(5-FAM)-Ala-Lys-NH2 as substrate measured every 5 mins for 2 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.42, ALogP 2.48, HBA 5, HBD 3, PSA 121.28, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ccccc45)n3)cc2)CC1
InChIKey: XWAXWDPAAMQUQH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 566.69, ALogP 5.06, HBA 8, HBD 1, PSA 100.43, QED 0.31
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(F)c(F)c1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: SKDLUDIKDIBQJX-JBAJZNATSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in HEK293 cells assessed as inhibition of glucogon-induced cAMP production
Measurement: IC50 = 191.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 3021.32
Compound (SMILES): CNC(=O)C(C)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: UUWPDDLIAFPROJ-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 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.54, ALogP 3.1, HBA 4, HBD 1, PSA 71.41, QED 0.62
Compound (SMILES): CN(C)Cc1ccc2c(c1)CN(c1cnc(NCc3c(F)ccc4c3CCO4)n3cnnc13)C2=O
InChIKey: YMGCJXGENIZCHK-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.51, ALogP 3.03, HBA 8, HBD 1, PSA 87.89, QED 0.46
Compound (SMILES): O=C(C1CCC1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: KGAOIFSCMDMSDI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 450.49, ALogP 3.02, HBA 7, HBD 3, PSA 114.45, QED 0.56
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC[C@@H](C)c1ccccc1
InChIKey: IQHAIFKWYGPTRN-GFCCVEGCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 374.51, ALogP 2.38, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): COc1ccc(OC)c(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: LGHMDXIUHIJXQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by spectrophotometer based analysis
Measurement: IC50 = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5F)cc4)[nH]c23)CC1
InChIKey: VOUOPUKEZYZDGH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 471.49, ALogP 3.7, HBA 5, HBD 2, PSA 105.72, QED 0.43
Compound (SMILES): CCCC(Oc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: QZFWMMJJIHHXCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 411.34, ALogP 3.43, HBA 7, HBD 1, PSA 80.4, QED 0.78
Compound (SMILES): COc1cc(C(NC2=NC(=O)C(CC(=O)Nc3ccc(C(=O)O)cc3)S2)c2c(O)[nH]c(=O)[nH]c2=O)ccc1O
InChIKey: CWAHMAWZJYIHRF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 555.53, ALogP 0.89, HBA 10, HBD 7, PSA 223.27, QED 0.21
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(Cc4ccc(C(=O)NO)s4)CC3)c2cc1OC
InChIKey: RONKKHNZUKLQDK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 536.65, ALogP 5.33, HBA 9, HBD 3, PSA 109.09, QED 0.19
Compound (SMILES): Nc1ccc(C(=O)NO)cc1F
InChIKey: SQUWBPPLBLLDBW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 170.14, ALogP 0.53, HBA 3, HBD 3, PSA 75.35, QED 0.33
Compound (SMILES): O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc2nncn2c1
InChIKey: CJVNKOUOCYJMMI-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) (1 to 148 residues) expressed in HEK293 cells incubated for 2 hrs in presence of N-cyclobutyl-2-(3-(4-(3-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-4l4,5l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanamido)butanamido)phenyl)imidazo[1,2-a]pyridine-6-carboxamide by NanoBRET assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 351.41, ALogP 1.49, HBA 6, HBD 1, PSA 71.76, QED 0.75
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCc1cn(CCCCC(=O)NCCc3c[nH]c4ccccc34)nn1)C2
InChIKey: XCWQKCHWOQFCQT-FIKWBYJGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe using butyrylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1292 nM (pChEMBL 5.889999866485596)
Descriptors: MW 638.81, ALogP 4.85, HBA 8, HBD 3, PSA 117.53, QED 0.13