lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3)CCC4)n2)ccc1N1CCN(C)CC1
InChIKey: GWACGSDFEQNCCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 465.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 548.49, ALogP 5.09, HBA 7, HBD 3, PSA 85.42, QED 0.35
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C(F)(F)F)cn2)cc1Cl
InChIKey: QLGBZVRAWRDFLU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.78, ALogP 4.63, HBA 7, HBD 1, PSA 77.75, QED 0.52
Compound (SMILES): CCOc1ccc2c(c1)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
InChIKey: ZZZIMIPHNKMIDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.5, ALogP 2.65, HBA 8, HBD 1, PSA 142.07, QED 0.53
Compound (SMILES): COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)CO2
InChIKey: HVBMZIVDVKAMGA-KRWDZBQOSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Reversible inhibition of CYP2B6 in human liver microsomes using bupropion as substrate pre-incubated for 30 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 421.88, ALogP 3.87, HBA 6, HBD 1, PSA 86.99, QED 0.68
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
InChIKey: IQJPWAAWPFBLPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR del19/T790M using biotinEEPLYWSFPAKKK-NH2 as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 384.44, ALogP 3.19, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(O)cc3)c(N)c2c1C
InChIKey: NUJQQABENFUSNG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 328.4, ALogP 2.53, HBA 6, HBD 3, PSA 101.13, QED 0.69
Compound (SMILES): C=C(C)c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: XDFFVEKPUCXBOI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.37, ALogP 3.11, HBA 4, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): O=C(O)C1(CN2C[C@H](CN3CCC(CCC(F)(F)c4cccnc4)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1
InChIKey: UPHGRWWVJXFDPA-LBNVMWSVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 543.67, ALogP 6.17, HBA 4, HBD 1, PSA 56.67, QED 0.39
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccc(F)cc2COc2ccccc2CNC(=N)NC1=O
InChIKey: HSSVAGXAUDRAQA-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 582.73, ALogP 4.18, HBA 5, HBD 7, PSA 154.46, QED 0.13
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2-c1cccc(F)c1
InChIKey: HHQZAEKRVHKTNT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 304.33, ALogP 3.93, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cn1cnc(-c2ccccc2)c1-c1ccncc1
InChIKey: NSJCXUONRHOYTD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of GST-tagged NSD3 (247 to 398 residues) (unknown origin) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 235.29, ALogP 3.15, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): O=C(NCCCN1CCN(c2ccncc2)CC1)c1cc2ccccc2o1
InChIKey: RQSAPWKYJYONRT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human H3 receptor assessed as inhibition constant incubated for 90 mins by scintillation counting method
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 364.45, ALogP 2.77, HBA 5, HBD 1, PSA 61.61, QED 0.68
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc3c(=O)ccoc3c2)nn1
InChIKey: NOYLLHGMLGKVEV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using butyrylthiocholine iodide incubated for 3 mins by Ellman's method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 502.66, ALogP 4.57, HBA 9, HBD 1, PSA 99.25, QED 0.27
Compound (SMILES): O=C(CCc1ccc(Oc2cccs2)c(O)c1)Nc1ccc(C(=O)NO)cc1
InChIKey: YCKMMSJHSBVTPA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.44, ALogP 3.94, HBA 6, HBD 4, PSA 107.89, QED 0.36
Compound (SMILES): CC(=O)OCC(COC(C)=O)[C@@H]1C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@@H]2C1(C)C
InChIKey: DNJDZEGRBLGELV-KTPMKYHASA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 644.68, ALogP 4.39, HBA 12, HBD 1, PSA 175.25, QED 0.27
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCN(S(C)(=O)=O)CC1
InChIKey: QPPXHOLVGRDPLQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 506.59, ALogP 1.89, HBA 10, HBD 2, PSA 139.34, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)N[C@@H]1CCCN(c2ccc(C3(CN4CCOCC4)CC3)cc2)C1=O
InChIKey: QAIFCCGTAIEYGT-OAQYLSRUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 484, ALogP 3.42, HBA 5, HBD 2, PSA 86.8, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)CCc1cccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: WZVXMXHIAIWCCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 470.62, ALogP 4.48, HBA 4, HBD 3, PSA 87.46, QED 0.4
Compound (SMILES): Cc1cc(C#Cc2ccccc2NS(=O)(=O)c2c(C)ccc3cccnc23)cnc1C(=O)O
InChIKey: RTMYIDQABONCOX-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 457.51, ALogP 4.15, HBA 5, HBD 2, PSA 109.25, QED 0.45
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: SVRBCKBQBDDLAN-ZOOWYRFPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ receptor expressed in rat Chem-5 cells assessed as increase in Ca2+ mobilization by FLIPR Calcium 6-QF fluorescent dye based assay
Measurement: EC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1596.7
Compound (SMILES): N=C(N)c1ccc(CCNC(=O)CC(=O)NCCc2ccc(C(=N)N)cc2)cc1
InChIKey: UMWOKGIVZJWFOR-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant hexahistidine tagged human MT-SP1 (596 to 855 residues) expressed in Escherichia coli BL21 gold (DE3) cells using Boc-Leu-Arg-Arg-AMC as substrate by ITC analysis
Measurement: Kd = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 394.48, ALogP 0.66, HBA 4, HBD 6, PSA 157.94, QED 0.2
Compound (SMILES): NS(=O)(=O)NCCNC(=O)c1n[nH]nc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: NWWOQJXJPHGEAC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant N-terminal his6-tagged IDO1 expressed in Escherichia coli BL21 using L-tryptophan as substrate incubated for 1 hr by methylene blue dye based UV-Vis spectrophotometer analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.27, ALogP -0.52, HBA 7, HBD 6, PSA 187.48, QED 0.1
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)c1ccco1
InChIKey: RSFHWDSEGUCJOP-GQCTYLIASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate assessed as monophenolase activity
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 230.22, ALogP 2.59, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): Fc1ccc(-n2ncc3c(-c4cncnc4N4CC(F)(F)C4)ccnc32)cc1
InChIKey: IJEQDTPWQASKCY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 382.35, ALogP 3.47, HBA 6, HBD 0, PSA 59.73, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NCC2(c3cccc(O)c3)CC2)cc1
InChIKey: WJBNUROMRNQZJR-VWLOTQADSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based fluorometer analysis
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 484.56, ALogP 3.85, HBA 5, HBD 4, PSA 123.48, QED 0.37
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1C(F)(F)F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: DFTCADIVUJRTNH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 426.4, ALogP 4.76, HBA 4, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): CC(C)(C)[C@H](CN)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: YNMZYUGQGZCQGQ-HNNXBMFYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 250 uM NAD+ by radiometric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 329.47, ALogP 3.18, HBA 4, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@@H]3CCO)nc12
InChIKey: PIMQWRZWLQKKBJ-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.5, ALogP 2.28, HBA 7, HBD 2, PSA 92.63, QED 0.47
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/c3ccc(C(C)C)cc3)S2)s1
InChIKey: XNYSXSKHCBUYFK-JYRVWZFOSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 344.47, ALogP 3.86, HBA 6, HBD 1, PSA 67.24, QED 0.86
Compound (SMILES): COC(=O)/C=C/c1ccc(OCCNc2cc3c([nH]c4ccccc43)c(-c3ccc(OC)cc3)n2)c(OC)c1
InChIKey: MTDDYEOOIHJNCQ-OQLLNIDSSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys (Ac)-AMC as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 523.59, ALogP 6.08, HBA 7, HBD 2, PSA 94.7, QED 0.13
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12
InChIKey: SFKXCWDUJVCMDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538.07, ALogP 5.36, HBA 8, HBD 2, PSA 108.31, QED 0.31
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(Cl)cc3)o2)ccc1O
InChIKey: QQKLBMIMHAJCJI-YCRREMRBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 0.628 nM (pChEMBL 9.199999809265137)
Descriptors: MW 328.75, ALogP 4.27, HBA 5, HBD 1, PSA 68.38, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2ccccc2)cc1
InChIKey: PMKPEBHRMDILAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 412.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.37, ALogP 4.45, HBA 4, HBD 1, PSA 75.76, QED 0.63
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCN(S(C)(=O)=O)CC2)O3)cc1
InChIKey: XXIDPJVVMXQKAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 550.74, ALogP 3.96, HBA 6, HBD 1, PSA 104.22, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nc(-c3ccccc3)cs2)cc1
InChIKey: KUAJUAAUQILNBN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.51, ALogP 5.26, HBA 5, HBD 3, PSA 80.04, QED 0.39
Compound (SMILES): CN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(C4CCOCC4)c3)c2n1
InChIKey: DUNLCPJHEDEUQO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.47, ALogP 1.38, HBA 8, HBD 1, PSA 105.06, QED 0.7
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)CCO)cc1
InChIKey: ZRIXYNJXSCQFPE-NBVRZTHBSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 373.52, ALogP 2.85, HBA 4, HBD 1, PSA 47.02, QED 0.64
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N)c2C#N)cc1
InChIKey: AYHXBNNXUXMTKO-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 366.42, ALogP 4.82, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCc4ccccc4)cs3)c(OCC3CCNCC3)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: WRLIXNPBHOQWLQ-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Disruption of HIS-FLAG-tagged recombinant Leishmania infantum TryR dimerization expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 16 hrs by ELISA analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 531.75, ALogP 4.27, HBA 7, HBD 2, PSA 81.87, QED 0.21
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1
InChIKey: LUXKEEIMLQRZAH-CVEARBPZSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL E3 ligase (unknown origin) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 376.45, ALogP 1.49, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): Cn1cc(Nc2nc(NC3COC3)c3nc(CC#N)ccc3n2)cn1
InChIKey: GUMLSJFARGTKIB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 336.36, ALogP 1.38, HBA 9, HBD 2, PSA 113.57, QED 0.72
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cccnc3C)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: BLLJUCXNHUVEHL-PMACEKPBSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 528.59, ALogP 3.81, HBA 8, HBD 3, PSA 126.49, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(C)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: BVVMGUQEMUEAHE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 474.57, ALogP 2.24, HBA 10, HBD 2, PSA 104.34, QED 0.45
Compound (SMILES): Cc1c(C2CC3(CNCCO3)C2)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIKey: ZFTAKZHGZFJNOZ-DYNODNKPSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in human PBMC cells preincubated for 1 hr followed by GS-986 stimulation measured after 6 hrs by electrochemiluminescence immunoassay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 461.64, ALogP 5.1, HBA 6, HBD 2, PSA 67.24, QED 0.45
Compound (SMILES): CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc(C5(C#N)CC5)cc43)ncn1)C2
InChIKey: JCFAEVGLSCFNOD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged LRRK2 in human SH-SY5Y cells assessed as reduction in pSer935 phosphorylation incubated for 90 mins by MSD assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.49, ALogP 3.11, HBA 7, HBD 1, PSA 90.86, QED 0.72
Compound (SMILES): Cc1ccc2cccc(S(=O)(=O)Nc3ccccc3C#Cc3ccc(C(=O)O)nc3)c2n1
InChIKey: PMLXPQSQGBRBFW-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 443.48, ALogP 3.84, HBA 5, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): c1cncc(C[C@@H]2[C@@H](Oc3nnc(-c4ccc5[nH]ccc5c4)s3)C3CCN2CC3)c1
InChIKey: ADPGBLDMLCUZBX-RTWAWAEBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.54, ALogP 4.17, HBA 6, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4Cl)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: LPYGBCRUPYRXDI-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 623.28, ALogP 6.49, HBA 6, HBD 2, PSA 66.07, QED 0.37
Compound (SMILES): CCCN(CCc1cc(O)c(CCN(CCC)[C@H]2CCc3nc(N)sc3C2)cc1O)[C@H]1CCc2nc(N)sc2C1
InChIKey: WLQPRUMGPAOCRW-VXKWHMMOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-spiroperidol from rat D3 receptor expressed in HEK293 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 6.87 nM (pChEMBL 8.15999984741211)
Descriptors: MW 584.86, ALogP 4.8, HBA 10, HBD 4, PSA 124.76, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(CN2CC(=O)N(Cc3cccc(Cl)c3)[C@H](Cc3ccccc3)C2=O)cc1
InChIKey: GUNBRUHPJCKSKN-HSZRJFAPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 477.95, ALogP 3.44, HBA 4, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): O=C(N[C@H]1CCNC1=O)c1cnc2nc(C3CC3)c(Cl)cc2c1
InChIKey: QSQHSIMHBOHOJE-LBPRGKRZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 330.78, ALogP 1.78, HBA 4, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: CTYFJJGDZUXTIC-RRPNLBNLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 29220 nM (pChEMBL 4.53000020980835)
Descriptors: MW 602.68, ALogP 3.67, HBA 7, HBD 2, PSA 105.9, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(C5CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: IBFWZLVKHAJJDH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 528.66, ALogP 3.82, HBA 10, HBD 2, PSA 104.34, QED 0.39
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: PLVWMBFPIAQRHK-VXKWHMMOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) assessed as inhibition constant by FRET assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 482.58, ALogP 2.89, HBA 6, HBD 3, PSA 126.49, QED 0.38
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)cc(F)c4F)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: CTMZMCRCOXTORC-WKAXZJORSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 624.82, ALogP 6.12, HBA 6, HBD 2, PSA 66.07, QED 0.39
Compound (SMILES): Nc1nc(Cl)cc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)n1
InChIKey: LVCPXLQPUCRFEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant GST-fused VEGFR2 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 458.83, ALogP 5.93, HBA 5, HBD 2, PSA 90.13, QED 0.37
Compound (SMILES): C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: FHKHGNFKBPFJCB-LYLKFOBISA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of OCT2(unknown origin)-mediated ASP+ uptake in HEK293 cells expressing OCT2 using ASP+ as substrate incubated for 5 mins
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 855.03, ALogP 0.85, HBA 16, HBD 8, PSA 235.68, QED 0.17
Compound (SMILES): CC(C)(O)[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: OROCEINYIZEWEB-KRWDZBQOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 509.55, ALogP 3.71, HBA 7, HBD 3, PSA 128, QED 0.52
Compound (SMILES): Clc1cc(Nc2nc(-c3nccs3)cs2)cc(Cl)c1Cl
InChIKey: KHOPUVQYPHBWKK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 482.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 362.69, ALogP 5.97, HBA 5, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CCn1cc(CNC(=O)c2cc3ccccc3[nH]2)nn1
InChIKey: ZCKIEICGPWNFBV-KSFYIVLOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 460.54, ALogP 2.13, HBA 8, HBD 3, PSA 126.98, QED 0.39
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cnn(C)c5)ccc4n3)cn2)CC1
InChIKey: WGMWEVJCHUDPID-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.56, ALogP 3.56, HBA 10, HBD 1, PSA 98.81, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1Cc2ccccc2CN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1=O
InChIKey: BSEBJMALANNKSB-ABNZPDLFSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 1210.39
Compound (SMILES): O=C(Nc1cncc(-c2ccccc2F)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: DCGYJAQAXSBBMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.39, ALogP 3.88, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): O=C1C2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: KVANOXIAOYTXBY-VWERDZHISA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 576.7, ALogP 4.88, HBA 5, HBD 1, PSA 78.11, QED 0.35
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCNCC[C@@H]3C)c12
InChIKey: MXHZTZIKTRBFFS-ZDUSSCGKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): Cc1nn(C)c2ccc(N(Cc3ccc(F)cc3)C(=O)NCCCn3cncc3C)cc12
InChIKey: OQTAXPXFMBBVCF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.52, ALogP 4.33, HBA 5, HBD 1, PSA 67.98, QED 0.44
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2cccc(OCc3ccccc3)c12
InChIKey: FQTZZHAWEBFBAW-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: i. Prepare the assay buffer following the table below;Reagent ConcentrationTris 50 mMCaCl2  4 mMBSA 0.1% (w/v)Adjust pH to 7.4 followed by 0.2 μM sterile filtrationii. Preparation of 8 doses of reference and exemplary test compounds starting from 10 mM stock solution as requested by 5-fold serial dilutions with 100%;iii. Prepare (v/v) DMSO: a. Add 50 μl/well of 0.5% (v/v) PEI to UniFilter-96 GF/B plates. Seal the plates and incubate at 4° C. for 3 hrs; b. After incubation, wash the plates 3 times with ice-cold wash buffer (50 mM Tris, pH7.4);iv. Preparation of assay plates: a. Dilute cell membrane with assay buffer and add 330 μl/well to 96 round deep well plates to reach a concentration of 20 μg/well; b. Prepare 8 concentrations of reference or exemplary test compounds and add 110 μl/well to 96 round deep well plates; c. Dilute [3H]-ketanserin with assay buffer to 5 nM (5× final concentration) and add 110 μl/well to 96 round deep well plates.v. Centrifuge the plate at 1000 rpm for 30 secs and then agitate at 600 rpm, R.T. for 5 min.vi. Seal the plates and incubate the plate at 27° C. for 90 min.vii. Stop the incubation by vacuum filtration onto GF/B filter plates followed by 4 times washing with ice-cold wash buffer (50 mM Tris, pH7.4).vii. Dry the plates at 37° C. for 45 min.ix. Seal the filter plates and add 40 μl/well of scintillation cocktail.x. Read the plate by using a Microbeta2 microplate counter.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 320.44, ALogP 4.38, HBA 2, HBD 1, PSA 28.26, QED 0.76
Compound (SMILES): OCCOCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1
InChIKey: FJLDXKYVYZQADI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: In Vitro Binding Assay: Newly synthesized compounds were first evaluated for binding potency toward S1P1 by a [32P]S1P competitive binding assay following published procedure (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9), and using S1P as a reference compound. [32P]S1P was first prepared by incubating sphingosine and [γ-32P]ATP with sphingosine kinase 1 as previously reported (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9). [32P]S1P was dissolved in DMSO, and then diluted in the assay buffer (50 mM HEPES-Na with 5 mM MgCl2, 1 mM CaCl2, and 0.5% fatty acid-free bovine serum albumin, pH=7.5). Compounds were dissolved in DMSO and diluted to different concentrations with assay buffer, followed by adding commercial cell membranes expressing recombinant human S1P receptors (1, 2, 3, 4, and 5) in the assay buffer at room temperature in 96-well plate. [32P]S1P solution was then added to give a final volume of 150 μL containing 0.1 nM of [32P]S1P and 1 μg of membrane protein per well. Competitive binding was performed for 60 min at room temperature and terminated by collecting the membranes onto 96-well glass fiber (GF/B) filtration plates (Millipore, Billerica, Mass.). Each filter was washed with 200 μL of assay buffer for five times. The filter bound radionuclide was measured by a Beckman LS3801 scintillation counter using Cherenkov counting. The reported IC50 values were calculated using the 4 parameter equation, least-square non-linear regression curve-fit, with GraphPad Prism software (GraphPad Software, Inc). Each assay was repeated at least three times with duplicate wells for each compound; the reported values (mean±SD, nM) are calculated from the average of all assays. Assays for compounds which showed no activity (IC50>1000 nM) were only repeated twice.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.37, ALogP 4.28, HBA 6, HBD 1, PSA 77.61, QED 0.41
Compound (SMILES): CCOC(=O)Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2[nH]1
InChIKey: DCSUGHIXMFUMOQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 457.47, ALogP 4.76, HBA 5, HBD 3, PSA 112.76, QED 0.35
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2cccc(F)c12
InChIKey: ZXGSXBKTNNCUFJ-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: i. Prepare the assay buffer following the table below;Reagent ConcentrationTris 50 mMCaCl2  4 mMBSA 0.1% (w/v)Adjust pH to 7.4 followed by 0.2 μM sterile filtrationii. Preparation of 8 doses of reference and exemplary test compounds starting from 10 mM stock solution as requested by 5-fold serial dilutions with 100%;iii. Prepare (v/v) DMSO: a. Add 50 μl/well of 0.5% (v/v) PEI to UniFilter-96 GF/B plates. Seal the plates and incubate at 4° C. for 3 hrs; b. After incubation, wash the plates 3 times with ice-cold wash buffer (50 mM Tris, pH7.4);iv. Preparation of assay plates: a. Dilute cell membrane with assay buffer and add 330 μl/well to 96 round deep well plates to reach a concentration of 20 μg/well; b. Prepare 8 concentrations of reference or exemplary test compounds and add 110 μl/well to 96 round deep well plates; c. Dilute [3H]-ketanserin with assay buffer to 5 nM (5× final concentration) and add 110 μl/well to 96 round deep well plates.v. Centrifuge the plate at 1000 rpm for 30 secs and then agitate at 600 rpm, R.T. for 5 min.vi. Seal the plates and incubate the plate at 27° C. for 90 min.vii. Stop the incubation by vacuum filtration onto GF/B filter plates followed by 4 times washing with ice-cold wash buffer (50 mM Tris, pH7.4).vii. Dry the plates at 37° C. for 45 min.ix. Seal the filter plates and add 40 μl/well of scintillation cocktail.x. Read the plate by using a Microbeta2 microplate counter.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 232.3, ALogP 2.94, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: WCAGCKMTLAATQU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 383.92, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(OCCF)c(C(F)(F)F)c4)n3)cc2)C1
InChIKey: GBHNMMILYUXCPU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In Vitro Binding Assay: Newly synthesized compounds were first evaluated for binding potency toward S1P1 by a [32P]S1P competitive binding assay following published procedure (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9), and using S1P as a reference compound. [32P]S1P was first prepared by incubating sphingosine and [γ-32P]ATP with sphingosine kinase 1 as previously reported (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9). [32P]S1P was dissolved in DMSO, and then diluted in the assay buffer (50 mM HEPES-Na with 5 mM MgCl2, 1 mM CaCl2, and 0.5% fatty acid-free bovine serum albumin, pH=7.5). Compounds were dissolved in DMSO and diluted to different concentrations with assay buffer, followed by adding commercial cell membranes expressing recombinant human S1P receptors (1, 2, 3, 4, and 5) in the assay buffer at room temperature in 96-well plate. [32P]S1P solution was then added to give a final volume of 150 μL containing 0.1 nM of [32P]S1P and 1 μg of membrane protein per well. Competitive binding was performed for 60 min at room temperature and terminated by collecting the membranes onto 96-well glass fiber (GF/B) filtration plates (Millipore, Billerica, Mass.). Each filter was washed with 200 μL of assay buffer for five times. The filter bound radionuclide was measured by a Beckman LS3801 scintillation counter using Cherenkov counting. The reported IC50 values were calculated using the 4 parameter equation, least-square non-linear regression curve-fit, with GraphPad Prism software (GraphPad Software, Inc). Each assay was repeated at least three times with duplicate wells for each compound; the reported values (mean±SD, nM) are calculated from the average of all assays. Assays for compounds which showed no activity (IC50>1000 nM) were only repeated twice.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.4, ALogP 4.29, HBA 6, HBD 1, PSA 88.69, QED 0.5
Compound (SMILES): OCCOCCOCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1
InChIKey: KBRMRLCSXVNEMV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: In Vitro Binding Assay: Newly synthesized compounds were first evaluated for binding potency toward S1P1 by a [32P]S1P competitive binding assay following published procedure (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9), and using S1P as a reference compound. [32P]S1P was first prepared by incubating sphingosine and [γ-32P]ATP with sphingosine kinase 1 as previously reported (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9). [32P]S1P was dissolved in DMSO, and then diluted in the assay buffer (50 mM HEPES-Na with 5 mM MgCl2, 1 mM CaCl2, and 0.5% fatty acid-free bovine serum albumin, pH=7.5). Compounds were dissolved in DMSO and diluted to different concentrations with assay buffer, followed by adding commercial cell membranes expressing recombinant human S1P receptors (1, 2, 3, 4, and 5) in the assay buffer at room temperature in 96-well plate. [32P]S1P solution was then added to give a final volume of 150 μL containing 0.1 nM of [32P]S1P and 1 μg of membrane protein per well. Competitive binding was performed for 60 min at room temperature and terminated by collecting the membranes onto 96-well glass fiber (GF/B) filtration plates (Millipore, Billerica, Mass.). Each filter was washed with 200 μL of assay buffer for five times. The filter bound radionuclide was measured by a Beckman LS3801 scintillation counter using Cherenkov counting. The reported IC50 values were calculated using the 4 parameter equation, least-square non-linear regression curve-fit, with GraphPad Prism software (GraphPad Software, Inc). Each assay was repeated at least three times with duplicate wells for each compound; the reported values (mean±SD, nM) are calculated from the average of all assays. Assays for compounds which showed no activity (IC50>1000 nM) were only repeated twice.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.42, ALogP 4.3, HBA 7, HBD 1, PSA 86.84, QED 0.31
Compound (SMILES): OCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1
InChIKey: MHXTXRZADPVWNK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: In Vitro Binding Assay: Newly synthesized compounds were first evaluated for binding potency toward S1P1 by a [32P]S1P competitive binding assay following published procedure (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9), and using S1P as a reference compound. [32P]S1P was first prepared by incubating sphingosine and [γ-32P]ATP with sphingosine kinase 1 as previously reported (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9). [32P]S1P was dissolved in DMSO, and then diluted in the assay buffer (50 mM HEPES-Na with 5 mM MgCl2, 1 mM CaCl2, and 0.5% fatty acid-free bovine serum albumin, pH=7.5). Compounds were dissolved in DMSO and diluted to different concentrations with assay buffer, followed by adding commercial cell membranes expressing recombinant human S1P receptors (1, 2, 3, 4, and 5) in the assay buffer at room temperature in 96-well plate. [32P]S1P solution was then added to give a final volume of 150 μL containing 0.1 nM of [32P]S1P and 1 μg of membrane protein per well. Competitive binding was performed for 60 min at room temperature and terminated by collecting the membranes onto 96-well glass fiber (GF/B) filtration plates (Millipore, Billerica, Mass.). Each filter was washed with 200 μL of assay buffer for five times. The filter bound radionuclide was measured by a Beckman LS3801 scintillation counter using Cherenkov counting. The reported IC50 values were calculated using the 4 parameter equation, least-square non-linear regression curve-fit, with GraphPad Prism software (GraphPad Software, Inc). Each assay was repeated at least three times with duplicate wells for each compound; the reported values (mean±SD, nM) are calculated from the average of all assays. Assays for compounds which showed no activity (IC50>1000 nM) were only repeated twice.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.31, ALogP 4.26, HBA 5, HBD 1, PSA 68.38, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5ccccn5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: GLVMCPYFBLZASU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 in human U2OS cells incubated for 1 hr by mesoscale discovery assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 537.63, ALogP 3.08, HBA 11, HBD 2, PSA 117.23, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(C)c(C)c(C)c4)nn32)CC1
InChIKey: FLLXVDVLNOYACV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.55, ALogP 3.36, HBA 5, HBD 2, PSA 93.25, QED 0.74
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCCCN1CCN(Cc2ccccc2)CC1
InChIKey: DXQPJYSXJVUZSK-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 HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
Measurement: Ki = 3298 nM (pChEMBL 5.480000019073486)
Descriptors: MW 436.63, ALogP 3.84, HBA 5, HBD 0, PSA 39.15, QED 0.62
Compound (SMILES): C#CCCCCCCN1CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: KQCRPVVAJACIHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 489.01, ALogP 7.13, HBA 3, HBD 1, PSA 41.57, QED 0.29
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCc4ccc5ccccc5c4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: TXPWCFRRRKKLCN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of HIS-tagged recombinant Trypanosoma brucei TryR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 596.78, ALogP 4.44, HBA 7, HBD 2, PSA 102.18, QED 0.15
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3)cc2)nc2cnccc12)C(N)=O
InChIKey: SGGAMBTYCITZTQ-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 421.5, ALogP 4.82, HBA 5, HBD 2, PSA 104.69, QED 0.46
Compound (SMILES): Oc1cc(-c2ncc3c(N4CCC[C@]5(CCO5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(Cl)c(F)ccc2c1
InChIKey: HJZNAFKAHVFVRU-YYAADSQRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK1/2 phosphorylation level incubated for 2 hrs by MSD assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 626.08, ALogP 6.2, HBA 8, HBD 1, PSA 83.84, QED 0.28
Compound (SMILES): CCOc1ccc2c(c1)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
InChIKey: ZZZIMIPHNKMIDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human CA7 assessed as inhibition constant
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 461.5, ALogP 2.65, HBA 8, HBD 1, PSA 142.07, QED 0.53
Compound (SMILES): COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)CO2
InChIKey: HVBMZIVDVKAMGA-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre-incubated for 30 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 421.88, ALogP 3.87, HBA 6, HBD 1, PSA 86.99, QED 0.68