lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1Cc1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1
InChIKey: DLGKQQGCTOBYKG-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.44, ALogP 1.69, HBA 5, HBD 2, PSA 101.15, QED 0.74
Compound (SMILES): Cc1ccc(-n2nc(C(=O)NCCN3CCCC3)c(=O)n(Cc3ccccc3)c2=O)cc1C
InChIKey: QYDPOIONJUGDPE-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Binding affinity to eEF2K (unknown origin) assessed as dissociation constant measured by SPR analysis
Measurement: Kd = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 447.54, ALogP 1.88, HBA 7, HBD 1, PSA 89.23, QED 0.6
Compound (SMILES): COC(=O)[C@@H](N)Cc1ccc(OCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: XSTSDJVWQCNTMM-DEOSSOPVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.61, ALogP 4.82, HBA 6, HBD 2, PSA 86.47, QED 0.31
Compound (SMILES): COc1cc2c(NC3CCNCC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: PQCJXBYWJLJVAQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 409.53, ALogP 3.14, HBA 7, HBD 2, PSA 82.44, QED 0.65
Compound (SMILES): COC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: QIUBWNIAGQPVRV-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 399.54, ALogP 5.02, HBA 4, HBD 1, PSA 42.94, QED 0.47
Compound (SMILES): O=C(NO)c1cccc(CNC(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)c1
InChIKey: UWPSCHFDDWJVDZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full-length recombinant human HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 454.53, ALogP 4.08, HBA 4, HBD 3, PSA 86.6, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: SNFKQTLWVKXNJY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 5.02, HBA 5, HBD 1, PSA 60.18, QED 0.52
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@@H]2c2ccccc2)c1C
InChIKey: UNBNHDYCBINNLY-GOSISDBHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.42, ALogP 3.39, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): Cc1ccc(C[C@@H](CC#N)n2c(=N)n(C(C)c3ccc(C)cc3)c3cccnc32)cc1
InChIKey: GUMQZBCTLQOTEA-GWQXNCQPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.54, ALogP 5.24, HBA 5, HBD 1, PSA 70.39, QED 0.47
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCOC)c2n1
InChIKey: VQGFGNRPHPZXHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 449.94, ALogP 4.56, HBA 7, HBD 1, PSA 81.93, QED 0.42
Compound (SMILES): O=C1CN(C(=O)N2C(c3ccc4c(c3)N(c3ccccc3)C(=O)CNC4=O)=N[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)CCN1
InChIKey: PENAOFSOABMOLO-AJQTZOPKSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to N-terminal human MDMX (22 to 110 residues) extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 667.55, ALogP 5.5, HBA 5, HBD 2, PSA 114.42, QED 0.3
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)nc(C2CC2)n1
InChIKey: GMFIZVTXPICVJA-GPCKLQJOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.5, ALogP 3.76, HBA 6, HBD 1, PSA 85.59, QED 0.7
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]ncc2c1
InChIKey: VPZCOFCROGWLOY-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 647.63, ALogP 5.06, HBA 6, HBD 1, PSA 116.33, QED 0.17
Compound (SMILES): COc1cc(S(=O)(=O)C(C)(C)C)c(OC)cc1CCN.Cl
InChIKey: IFJOQDXXEPEONS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 301.41, ALogP 1.78, HBA 5, HBD 1, PSA 78.62, QED 0.9
Compound (SMILES): O=C1c2cccc3c(Sc4ccc([N+](=O)[O-])cc4)ccc(c23)C(=O)N1CCN1CCCC1
InChIKey: HYKSKDUFMCSNCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 447.52, ALogP 4.59, HBA 6, HBD 0, PSA 83.76, QED 0.31
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3ncccn3)cc1-2)C(N)=O
InChIKey: CFNLAPBKYSNXEO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay relative to control
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 347.37, ALogP 2.96, HBA 5, HBD 1, PSA 87.33, QED 0.78
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2cc(F)ccc2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: JPJAAHLZAYRISA-NRFANRHFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 475.4, ALogP 2.71, HBA 5, HBD 3, PSA 105.12, QED 0.39
Compound (SMILES): CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: VXEHOFNBCTZSJL-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Activation of N-terminal His-tagged recombinant Escherichia coli ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 627.51, ALogP 7.74, HBA 3, HBD 1, PSA 46.17, QED 0.12
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCCCC1
InChIKey: NEJODHSPAWSHOK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.63, ALogP 4.05, HBA 8, HBD 1, PSA 86.54, QED 0.55
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(/C=C/C(=O)NO)cc1F
InChIKey: MXBNEHPRZRZLCK-FMVMLBDOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.29, ALogP 0.27, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccn4nccc4n3)CC2)s1
InChIKey: WAQOCZSFGVCGKT-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 15.74 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.48, ALogP 2.41, HBA 7, HBD 1, PSA 75.42, QED 0.71
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3cccs3)nc3ccccc23)cc1
InChIKey: MVHXHRUJAXMRDR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 346.46, ALogP 5.17, HBA 5, HBD 1, PSA 41.05, QED 0.55
Compound (SMILES): COc1cccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c1
InChIKey: BXMKDTWGFLBPKB-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.47, ALogP 4.58, HBA 5, HBD 1, PSA 50.53, QED 0.56
Compound (SMILES): O=C1NCC[C@](c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)(C2CC2)O1
InChIKey: KEOPXKYXXMEWQZ-GOSISDBHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 378.35, ALogP 3.8, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): COc1cc(COc2cnc(-n3cc(C(=O)O)cn3)nc2)ccc1F
InChIKey: GSEBUPNJNGZROK-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 344.3, ALogP 2.09, HBA 7, HBD 1, PSA 99.36, QED 0.73
Compound (SMILES): Cc1cccc(C)c1N1CC[C@@H](N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)C1
InChIKey: WKDINXKCGOAGPJ-HSZRJFAPSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 479.55, ALogP 6.54, HBA 2, HBD 0, PSA 26.79, QED 0.42
Compound (SMILES): Cc1nc2sc3c(NCC4CCC4)nncc3c2c(C)c1Cl.Cl
InChIKey: OMLDAPWGRKNVQD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 332.86, ALogP 4.72, HBA 5, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: ZRQWUQCXSKEXGA-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant human full-length ADAMTS7 truncated before the C-terminal PLAC domain using FAM-Glu-Ala-Ala-Ala-Arg-Ala-Glu-Ala-Ala-Ala-Lys-TAMRA as substrate measured after 24 hrs by FRET assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.58, ALogP 3.2, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): COc1ccc(C2=N[C@@H](c3cc(Br)ccc3F)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: HYPWYUYQMBEAQR-WUFINQPMSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to N-terminal human MDMX (22 to 110 residues) extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 643.94, ALogP 6.13, HBA 5, HBD 1, PSA 83.47, QED 0.35
Compound (SMILES): CCN(CC1CCN(c2ccc(C(=O)OC)cc2N)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIKey: QEAHIVKIJKPIBT-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 582.76, ALogP 5.76, HBA 6, HBD 1, PSA 96.18, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: PEVVAQSQBIORGB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full-length recombinant human HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.52, ALogP 3.94, HBA 4, HBD 2, PSA 74.57, QED 0.37
Compound (SMILES): COCOC[C@H](Cc1ccc(C)cc1)n1c(=N)n(C(C)c2ccc(C)cc2)c2cccnc21
InChIKey: FEVLZTYQOHASIC-FHZUCYEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 444.58, ALogP 4.95, HBA 6, HBD 1, PSA 65.06, QED 0.29
Compound (SMILES): Fc1c(C(F)(F)F)ncc2c1SC[C@H](F)[C@@]21CN2C=C(C(F)(F)F)C(OC(F)F)=CC2=N1
InChIKey: IARZVPABSOJTSY-BJOHPYRUSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Inhibition of VEGF (unknown origin) by FRET based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 493.33, ALogP 5.18, HBA 5, HBD 0, PSA 37.72, QED 0.53
Compound (SMILES): O=C(CN1CCN(c2ccco2)CC1)c1cnc2ncccn12
InChIKey: BDEVMTUKCBWGCE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant PKM2 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 311.35, ALogP 1.33, HBA 7, HBD 0, PSA 66.88, QED 0.68
Compound (SMILES): Cc1ccc(C[C@@H](CSC(C)C)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: YEEPTGWRDDSGSX-VWLOTQADSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 443.66, ALogP 6.51, HBA 4, HBD 1, PSA 33.71, QED 0.33
Compound (SMILES): CCCN(CCCc1ccccc1)Cc1cccc(OCc2ccccc2)c1
InChIKey: KEKMZHOUJRXEQX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 373.54, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): CC(C)Oc1cc(N)ccc1C1=N[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
InChIKey: MPTNLLAKODQHMZ-RRPNLBNLSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to N-terminal human MDMX (22 to 110 residues) extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 566.49, ALogP 5.46, HBA 5, HBD 2, PSA 100.26, QED 0.4
Compound (SMILES): CCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(OC2CCN(C)CC2)nc1
InChIKey: UIXUCUAPLODAJE-NRFANRHFSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 523.68, ALogP 4.27, HBA 6, HBD 3, PSA 116.42, QED 0.45
Compound (SMILES): COc1cnc(N[C@H]2CC[C@H](N)CC2)nc1Nc1ccccc1S(=O)(=O)C(C)C
InChIKey: UZJVZHGPGBXVRC-SHTZXODSSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 3101 nM (pChEMBL 5.510000228881836)
Descriptors: MW 419.55, ALogP 3.09, HBA 8, HBD 3, PSA 119.23, QED 0.63
Compound (SMILES): CCCNC(=O)/C(=C/c1ccc2ccccc2c1)CS(=O)(=O)CCC#N
InChIKey: CVIWATKVHCCSMR-XMHGGMMESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.47, ALogP 3.08, HBA 4, HBD 1, PSA 87.03, QED 0.72
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCCCNc2c3c(nc4cc(F)ccc24)CCCC3)c1)N(C)C
InChIKey: KVRDCAGUOYDFAW-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 37.83 nM (pChEMBL 7.420000076293945)
Descriptors: MW 492.64, ALogP 6.25, HBA 5, HBD 2, PSA 66.49, QED 0.33
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](CCSC)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: APNQKOFGOLCIDS-SRXFEUEISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 744.95, ALogP 4.75, HBA 8, HBD 4, PSA 144.09, QED 0.27
Compound (SMILES): CCn1cc(C(=O)N[C@@H](C)c2cccc(F)c2)c2cc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)ccc21
InChIKey: MUIHQPSLXLTGBC-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 509.59, ALogP 6.18, HBA 4, HBD 3, PSA 91.81, QED 0.24
Compound (SMILES): C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C)(C[C@H](O)C1=CC(=O)OC1)[C@H](C)C[C@@H]2O
InChIKey: BCWKWAKZFLQUIH-WVMXSOEESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 448.56, ALogP 2.69, HBA 7, HBD 2, PSA 105.59, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(-c2nc(Nc3ccc(N(C)C)cc3)c3ccccc3n2)c1
InChIKey: RWLOZWPFTIDEON-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 397.48, ALogP 5.06, HBA 5, HBD 2, PSA 70.15, QED 0.49
Compound (SMILES): CCOC(=O)CN1CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(c2ccccc2OC)OCCC1=O
InChIKey: NAHUFZUXYYNIFO-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 531.05, ALogP 4.63, HBA 6, HBD 0, PSA 85.38, QED 0.51
Compound (SMILES): CC(C)C(=O)c1c[nH]c(-c2sc(N(c3cn[nH]c3)C3CC3)nc2C(N)=O)c1
InChIKey: QJUFEQFVUFBYFY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.47, ALogP 3.1, HBA 6, HBD 3, PSA 120.76, QED 0.54
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(-c2ccccc2C(F)(F)F)[nH]n1
InChIKey: CSSNFDMQRCWGAX-XBXARRHUSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.36, ALogP 2.38, HBA 4, HBD 2, PSA 91.92, QED 0.84
Compound (SMILES): CC1=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@H](C)[C@@H](O)C1=O
InChIKey: YFWBZURPQVIRFW-IBRIGMFSSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 318.33, ALogP 1.78, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): COc1ccc(OC)c(-n2c(CCl)nc3c(sc(=S)n3-c3ccc(C(F)(F)F)cc3)c2=O)c1
InChIKey: JAISZLSIZJYJBB-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 513.95, ALogP 5.74, HBA 8, HBD 0, PSA 58.28, QED 0.25
Compound (SMILES): CC(C)Oc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(F)c1
InChIKey: JJSJTGISSPYFDZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 417.48, ALogP 5.43, HBA 3, HBD 1, PSA 58.22, QED 0.46
Compound (SMILES): Cc1nc(Cc2cccc(-c3ccccc3)c2)nc(C(=O)NCC(=O)O)c1O
InChIKey: OSXWLINZJNKGRQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.4, ALogP 2.56, HBA 5, HBD 3, PSA 112.41, QED 0.61
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC(=O)C3CNC3)s2)c1
InChIKey: GHXCLMJPKVCIPL-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 503.67, ALogP 3.43, HBA 6, HBD 5, PSA 94.29, QED 0.31
Compound (SMILES): COc1c(OCC2CCOCC2)cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(C)nc5C)c43)C2=O)c2c1cc(C(=O)O)n2C
InChIKey: ILLJXWSSBYARPQ-AREMUKBSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 868.86, ALogP 10.18, HBA 10, HBD 1, PSA 130.17, QED 0.12
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)CO)n2c(=N)n(C(c3ccc(C)cc3)C(C)C)c3ccccc32)cc1
InChIKey: NNKBIBPIALTCSH-GMMLNUAGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 484.64, ALogP 4.68, HBA 5, HBD 3, PSA 83.04, QED 0.32
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HQLQPAQMPSNPEL-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 406.53, ALogP 2.72, HBA 5, HBD 4, PSA 108.72, QED 0.41
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)Cc3ccc(C4CC4)c(F)c3)CC2)nn1
InChIKey: SDZXVXWCRYXAOH-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 365.41, ALogP 2.26, HBA 5, HBD 0, PSA 73.12, QED 0.83
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(C(F)(F)F)c1
InChIKey: KMLWYDMDDGTUBS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.46, ALogP 5.92, HBA 3, HBD 1, PSA 58.22, QED 0.39
Compound (SMILES): CC(=O)NC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: VCRAUQDFVKPSFM-DEOSSOPVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 426.56, ALogP 4.51, HBA 4, HBD 2, PSA 62.81, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)OCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIKey: REAYOYHJJQVLHX-HJOGWXRNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 590.32
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCCc4c[nH]c5ccc(Cl)cc45)CC3)cccc12
InChIKey: VJVCCLYEGDJQEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 532.11, ALogP 6.95, HBA 3, HBD 2, PSA 68.96, QED 0.24
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: KPIYBDTXRDNRBO-MHZLTWQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.63, ALogP 5.46, HBA 5, HBD 2, PSA 63.25, QED 0.28
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc(F)ccn3)CC2)s1
InChIKey: QVMHDDDXLDQCHT-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.44, ALogP 2.9, HBA 5, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=N/c2c(N)n(C)c(=O)[nH]c2=O)cc1
InChIKey: DNLIYLUVPCAWIR-LZYBPNLTSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 287.32, ALogP 0.47, HBA 6, HBD 2, PSA 96.48, QED 0.8
Compound (SMILES): O=C(O)c1cn(-c2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)cc2)cc(O)c1=O
InChIKey: WMJGDYGFLDYARQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 419.44, ALogP 1.95, HBA 6, HBD 3, PSA 111.87, QED 0.6
Compound (SMILES): Cc1cc2cc(C(=O)N3C[C@@H](C)CC[C@@H]3c3ccccc3)ccc2nc1N
InChIKey: LCLVAQHMGYMOMU-YCRPNKLZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 359.47, ALogP 4.74, HBA 3, HBD 1, PSA 59.22, QED 0.72
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc(C(F)(F)F)ncn3)CC2)s1
InChIKey: XDLSFSNDUXVTGV-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 409.44, ALogP 3.17, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cn5)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: KGJMXWFNFXAHCN-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 569.66, ALogP 4.39, HBA 9, HBD 1, PSA 111.83, QED 0.3
Compound (SMILES): Cc1nc(C)c(S(=O)(=O)N2CCC(c3cn4ncnc4cc3C)CC2)s1
InChIKey: NLBGQUQWNZUMHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.52, ALogP 2.68, HBA 7, HBD 0, PSA 80.46, QED 0.69
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3cc(F)cn4nccc34)C2)n1
InChIKey: JQKCGXGVFJZXPB-IRJFHVNHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET D1228N mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 629.58, ALogP 4.9, HBA 10, HBD 1, PSA 115.24, QED 0.25
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1ccnc(C)n1
InChIKey: XSORMZZEEQFWSM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 370.45, ALogP 3.27, HBA 5, HBD 2, PSA 93.21, QED 0.78
Compound (SMILES): COc1cc(/C=N/c2c(C#N)nc3c(-c4cc(OC)c(OC)c(OC)c4)nc4ccccc4n23)cc(OC)c1OC
InChIKey: CNHYDLAYRAMSHX-KPGMTVGESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) mediated phosphorylation incubated for 1 hr in presence of ATP by Z-LYTE assay
Measurement: IC50 = 211.22 nM (pChEMBL 6.670000076293945)
Descriptors: MW 553.58, ALogP 5.22, HBA 11, HBD 0, PSA 121.72, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3cc(OC)ccc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: IJUDYBZJDNXZQB-DEOSSOPVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 518.38
Compound (SMILES): CNC(=O)c1n[nH]c2ccc(NCc3cc(F)ccc3OC(C)C)cc12
InChIKey: XUPCULBKXBRYLN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 356.4, ALogP 3.46, HBA 4, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)c2ncccc2C)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: LTNKHSVEMTYEGW-MHZLTWQESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.65, ALogP 5.5, HBA 5, HBD 2, PSA 75.7, QED 0.29
Compound (SMILES): Cc1nc2sc3c(NC4CC(c5ccncc5)C4)ncnc3c2c(C)c1Cl.Cl
InChIKey: RSKJUPCGARNCDW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.92, ALogP 5.26, HBA 6, HBD 1, PSA 63.59, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2Cl)[C@H](O)[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1O
InChIKey: RMJUHPPPAURXMB-OBJCFNGXSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of his-tagged N-terminal recombinant human Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 573.77, ALogP 3.16, HBA 10, HBD 3, PSA 131.34, QED 0.31
Compound (SMILES): COc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: XCOMPIJYIFQUPV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 509.65, ALogP 4.79, HBA 8, HBD 1, PSA 99.95, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1
InChIKey: UCGKKNJGDAEPOB-WEVVVXLNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 319.39, ALogP 1.67, HBA 4, HBD 2, PSA 91.92, QED 0.88
Compound (SMILES): CCN(Cc1ccnc(NC)n1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIKey: UKISUFUGERXVEU-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 457.59, ALogP 4.51, HBA 5, HBD 1, PSA 78.43, QED 0.45
Compound (SMILES): CC(c1c[nH]c(=O)c2ccccc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1
InChIKey: OUXYILSEECTIGI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.82, ALogP 4.55, HBA 2, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): COc1cc(NC(=S)NNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)cc(OC)c1OC
InChIKey: GDGQXQFKZDVZIP-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 12250 nM (pChEMBL 4.909999847412109)
Descriptors: MW 527.61, ALogP 5.04, HBA 6, HBD 4, PSA 109.53, QED 0.18
Compound (SMILES): CC(C)c1ccccc1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: VGAZPJKGOOKEAC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 531.58, ALogP 7.09, HBA 6, HBD 0, PSA 65.6, QED 0.23
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)NC(C)C)c3)nc2c1
InChIKey: CZEWRONEUJFOLM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.26
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/C(=O)N(C)C)n[nH]1
InChIKey: ZKBWIWPHSAYRKV-JXMROGBWSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.4, ALogP 1.85, HBA 4, HBD 2, PSA 87.32, QED 0.75
Compound (SMILES): CN(C)CCCN(C)c1ccc(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JXMHFCNKUDJEKT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx preincubated 300 secs followed by addition of KCL/CaCl2 and measured for 300 secs in presence of Cav1 blocker nifedipine by calcium 6 dye based calcium influx assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 437.57, ALogP 4.71, HBA 5, HBD 0, PSA 53.09, QED 0.54
Compound (SMILES): Cc1ncc(CNc2ncnc3c2oc2nc(C)c(Cl)c(C)c23)cn1.Cl
InChIKey: UNHLPLFPHKEIAK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.8, ALogP 3.75, HBA 7, HBD 1, PSA 89.62, QED 0.6
Compound (SMILES): O=C(COc1ccc(Cl)c(F)c1)NC12CC(c3cnn([C@H]4C[C@@H](OC(F)(F)F)C4)n3)(C1)C2
InChIKey: FKLXVUGSRKFTQK-WCJFWOOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.84, ALogP 3.68, HBA 6, HBD 1, PSA 78.27, QED 0.62
Compound (SMILES): Cc1ccc(C[C@@H](CO)n2c(=N)n(Cc3ccc(C)cc3)c3ccc(C(F)(F)F)cc32)cc1
InChIKey: QWHDLLLEWJWEIG-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.51, ALogP 5.38, HBA 4, HBD 2, PSA 53.94, QED 0.4
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC(=O)C3CCOCC3)s2)c1
InChIKey: PNIOOUXZNIWEDN-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 532.71, ALogP 4.64, HBA 6, HBD 4, PSA 91.49, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1CCC[C@@H]2[C@@](C)(C[C@@H]3OC(=O)C=C3CO)[C@H](C)C[C@H](O)[C@]21C
InChIKey: AUEWZPGKNLYDSV-WLOBYMLMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 380.48, ALogP 2.22, HBA 6, HBD 2, PSA 93.06, QED 0.73
Compound (SMILES): O=S(=O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIKey: CODWLLHMBXREHM-SOOFDHNKSA-N
Target: Ribose-5-phosphate isomerase B (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P37351
Assay: Competitive inhibition of Escherichia coli RPIB assessed as inhibition constant using D-ribose-5-phosphate as substrate by Cheng-Prusoff equation analysis
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 230.19, ALogP -2.76, HBA 7, HBD 4, PSA 133.52, QED 0.38
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4ccn(C)n4)nc32)cc1
InChIKey: ZIDHDPRUBCGURE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.49, ALogP 4.7, HBA 8, HBD 0, PSA 83.42, QED 0.35
Compound (SMILES): Cc1nc(N[C@@H]2CCCN(CCO)C2)nnc1-c1ccc2c(c1O)CCO2
InChIKey: VGNCWYNUXARQHW-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin induced human THP-1 cells assessed as reduction in pyroptosis pretreated for 3 hrs in presence of LPS followed by nigericin addition and measured after 1 hr by resazurin dye based analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 371.44, ALogP 1.36, HBA 8, HBD 3, PSA 103.63, QED 0.72