lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N(CCCCc2cc3cc(-c4ccc(Cl)cc4)ccc3o2)CCN1c1ccncc1
InChIKey: CSXAQLNHDLZWGI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 445.95, ALogP 6.41, HBA 3, HBD 0, PSA 49.58, QED 0.31
Compound (SMILES): C[C@@H]1SC(c2c[nH]c3ccccc23)=N[C@H]1CO
InChIKey: VBGATYYHXWZKQO-UFBFGSQYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 246.34, ALogP 2.41, HBA 3, HBD 2, PSA 48.38, QED 0.85
Compound (SMILES): CC(C)OCc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CC(C)(C)CC2
InChIKey: MXPIHVJVTXGYGQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.97, ALogP 5.05, HBA 3, HBD 1, PSA 43.26, QED 0.73
Compound (SMILES): Cc1cccc2c1nc1n2C[C@@]2(CN3CCC2CC3)O1
InChIKey: KLPFEVIZEQDHLF-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins prior to 5-HT addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 269.35, ALogP 2.2, HBA 4, HBD 0, PSA 30.29, QED 0.73
Compound (SMILES): COc1ccc(-c2cc3cc(C)ccc3oc2=O)nn1
InChIKey: PHEWYOXVDAYNDV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 17620 nM (pChEMBL 4.75)
Descriptors: MW 268.27, ALogP 2.57, HBA 5, HBD 0, PSA 65.22, QED 0.67
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)c(O)c1
InChIKey: UVCCAAWRNYEOAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human membrane bound MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 297.38, ALogP 3.99, HBA 2, HBD 4, PSA 60.08, QED 0.43
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2F)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: MVWXGLHAVGYHTP-DLLPINGYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 591.57, ALogP 4.52, HBA 5, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(F)F)cc5)cnc4cn3)cc2)CC1
InChIKey: ZLXQWGHPSCNGQC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 447.49, ALogP 4.39, HBA 5, HBD 0, PSA 53.74, QED 0.47
Compound (SMILES): Cl.Cl.FCCOc1ccccc1CCN1CCN(CCc2ccccc2Cl)CC1
InChIKey: DUFONRYGGCUOIY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin uptake at SERT in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 390.93, ALogP 4.09, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): C=C1/C(=C\C=C(/CCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIKey: BFVRWKHYESORKD-HAQBNOSQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of fluormone from human full length VDR after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 412.61, ALogP 5.74, HBA 3, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): CN(C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)C(=O)CCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: ZZRIXPIFLSPYMT-PNFZPPLISA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 697.68, ALogP 1.71, HBA 10, HBD 5, PSA 148.25, QED 0.21
Compound (SMILES): CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)on(CC)c2=O)c1
InChIKey: HJDBFGUURXLNGK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of Histone H4 peptide (1-21) K5/8/12/16Ac-Biotin from recombinant human N-terminal His-tagged CBP bromodomain expressed in Escherichia coli by Alphascreen assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 474.51, ALogP 5.55, HBA 7, HBD 1, PSA 103.68, QED 0.34
Compound (SMILES): COC(=O)C[C@H]1O[C@H](C)c2c(oc(=O)c3ccc([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)c(O)c3c2=O)[C@H]1O
InChIKey: KGFQTNZEUDLHHM-VHSQHRHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using SKT S2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 505.52, ALogP 1.06, HBA 11, HBD 3, PSA 155.97, QED 0.51
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@@H](NS(C)(=O)=O)C2)n1
InChIKey: ONIBLKJQZWOARW-CQSZACIVSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 538.58, ALogP 1.51, HBA 11, HBD 1, PSA 127.6, QED 0.47
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CCOc1ccc(/C=C/C(=O)c3cccc(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2
InChIKey: BEPASUUKMXNKTI-SFQUDFHCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 745.87, ALogP 6.89, HBA 10, HBD 1, PSA 117.68, QED 0.05
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(Br)c(-c4ccccc4C)c3c2)cc1
InChIKey: RBILEFWWZFIIKG-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 543.49, ALogP 7.08, HBA 5, HBD 1, PSA 63.69, QED 0.22
Compound (SMILES): CC(=O)c1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1C
InChIKey: ACCGHHWQZSZDBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 538.58, ALogP 4.82, HBA 9, HBD 3, PSA 128.06, QED 0.25
Compound (SMILES): CC(C)c1ccc2c(c1)c1c(n2CC(=O)O)CCNC1
InChIKey: XUSDDMPJCJOLAU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Wistar rat eye lens assessed as reduction in NADPH consumption preincubated for 1 min followed by D,L-glyceraldehyde addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 34250 nM (pChEMBL 4.460000038146973)
Descriptors: MW 272.35, ALogP 2.5, HBA 3, HBD 2, PSA 54.26, QED 0.9
Compound (SMILES): COc1ccc(NC(C)=O)cn1
InChIKey: FAQHEHIKPSXQSN-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.18, ALogP 1.05, HBA 3, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3cncs3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
InChIKey: NDBOXIGFGPEIBN-HPOQMBEDSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 520.7, ALogP 5.01, HBA 7, HBD 2, PSA 92.15, QED 0.43
Compound (SMILES): Nc1cccc(Nc2ncc3cc(Br)ccc3n2)c1
InChIKey: XLJNIEAZOFCASY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.17, ALogP 3.72, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: FRGVHYAZCJOHCK-HPMAGDRPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-neurotensin from NTS1 receptor (unknown origin) after 20 mins by liquid scintillation counting analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 809.97, ALogP -0.56, HBA 9, HBD 11, PSA 306.82, QED 0.06
Compound (SMILES): N#C/C(=C\c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: YASZPDZHYPEICO-JLHYYAGUSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.29, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): O=C(NNC(=O)c1ccccn1)c1ccc(Cl)cc1
InChIKey: WQCLLTHDTDNVFT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 275.7, ALogP 1.81, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIKey: JNNPPKYUEDHWEI-YATWDLPUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell lysates incubated for 2 hrs in presence of N-acetylaspartylglutamate by Amplex red glutamic acid/glutamate oxidase assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1303.48
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)CN1C[C@H](N(C)C(=O)[C@H](N)CS)N=C(c2ccccc2)c2ccccc21
InChIKey: CPSSWZSRNFSQCV-GIWBLDEGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 557.74, ALogP 1.8, HBA 9, HBD 3, PSA 117.33, QED 0.28
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(N4CCCCC4)cc(Cl)cc32)cc(C)c1F
InChIKey: LMBFLDBZESOJHY-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.01, ALogP 4.89, HBA 5, HBD 1, PSA 36.33, QED 0.61
Compound (SMILES): Nc1cc2nsnc2cc1C#CCCCCCl
InChIKey: WGUTVZDBFBQEKF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 3 mins by colorimetric assay
Measurement: IC50 = 38220 nM (pChEMBL 4.420000076293945)
Descriptors: MW 265.77, ALogP 3.03, HBA 4, HBD 1, PSA 51.8, QED 0.4
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccccc5O)cnc4cn3)cc2)CC1
InChIKey: GUZROHFGIOGOBB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 413.48, ALogP 3.16, HBA 6, HBD 1, PSA 73.97, QED 0.56
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1
InChIKey: KRZPNZMYDKLKPQ-RIYZIHGNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.44, ALogP 4.4, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): O=C(COC(=O)Cc1ccccc1O)NCc1cnc2scc(-c3ccc(Br)cc3)n12
InChIKey: NPNDOUXLVWDAGV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in kynurenine production using L-tryptophan incubated for 60 mins by Ehrlich's reagent based assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 500.37, ALogP 3.93, HBA 7, HBD 2, PSA 92.93, QED 0.38
Compound (SMILES): COCCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1
InChIKey: QDVDCIIBNIJIPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 576.7, ALogP 5.27, HBA 9, HBD 1, PSA 84.23, QED 0.3
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)NCCN3CCOCC3)nnc2-c2ccc(C)cc2)cc1
InChIKey: BJUAOWCLBOQTJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 452.58, ALogP 3.04, HBA 6, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NC3CCN(C)CC3)c2cc1OC
InChIKey: JJGQHCGDEBOMSO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 381.48, ALogP 4.33, HBA 6, HBD 1, PSA 59.76, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\Oc2cc(F)cc(F)c2)CN(CC(=O)Nc2ccc(O)c(C(=O)O)c2)C1=O
InChIKey: RJMAWQHQYSIWPE-MRXNPFEDSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 preincubated for 10 mins followed by MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 602.98, ALogP 3.65, HBA 7, HBD 4, PSA 149.79, QED 0.21
Compound (SMILES): Cn1c(C(=O)O)cnc1SCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: GTUHEHCURMGSCI-VWLOTQADSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 618.61, ALogP 5.61, HBA 8, HBD 1, PSA 81.91, QED 0.33
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(C3CC(c4ccc([N+](=O)[O-])cc4)=NN3)cc2)ccn1
InChIKey: RIDYWAYUVJCNDC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins using FAM-labeled peptide and ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.43, ALogP 3.58, HBA 7, HBD 2, PSA 118.75, QED 0.47
Compound (SMILES): CCCOc1cccc(-c2ccc3c(NC(=O)c4ccc(C(=O)NO)cc4)n[nH]c3c2)c1
InChIKey: JDDBAQVMEIYVCM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 430.46, ALogP 4.39, HBA 5, HBD 4, PSA 116.34, QED 0.26
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OCc1nc(C)c(C)nc1C
InChIKey: UYTFRJCHJYGHOL-QZQOTICOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 144.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 665.88, ALogP 8.01, HBA 8, HBD 2, PSA 107.49, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)C(=O)c1nccs1
InChIKey: GSLUDBOIFWCRJT-QKDODKLFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using H-D-phenylalanyl-L-pipecolyl-L-arginine-p-nitroaniline dihydrochloride as substrate after 60 mins
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 676.82, ALogP 1.79, HBA 9, HBD 6, PSA 209.12, QED 0.04
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc[nH]3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: FVBZXKOSEIRNSU-SCLBCKFNSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant human BRD2 bromodomain 1 (49 to 170 residues) using biotin labeled peptide substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.44, ALogP 4, HBA 3, HBD 2, PSA 74.43, QED 0.87
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1OC
InChIKey: YEBLHQOXFSBDCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in Prostaglandin production by enzyme immunoassay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 453.84, ALogP 5.33, HBA 7, HBD 1, PSA 116.73, QED 0.31
Compound (SMILES): CNC(=O)C1CCN(Cc2cccc(-c3cc4c(c(S(=O)(=O)Nc5ccsc5C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c3)OCC4)c2)CC1
InChIKey: USIKRQLHGORJDD-SANMLTNESA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 711.87, ALogP 2.56, HBA 9, HBD 7, PSA 216.04, QED 0.07
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(CC3CC3)c2)c1)c1ccccc1
InChIKey: KARDSHKKBLFUKZ-QYBDOPJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 506.55, ALogP 4.88, HBA 6, HBD 1, PSA 78.15, QED 0.35
Compound (SMILES): N#Cc1ccc(N=C2C(=O)Nc3ccccc32)cc1
InChIKey: WVDRDZVTZUDHOK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 247.26, ALogP 2.63, HBA 3, HBD 1, PSA 65.25, QED 0.84
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(C(=O)OCc5ccccc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: IUXZJQJIZXIMIP-FUKCFPEZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 555.62, ALogP 3.73, HBA 6, HBD 2, PSA 104.14, QED 0.59
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cnc4ccccc4c3)c12
InChIKey: JFRURFNNTUDHLF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(n2nnc(C)n2)=NC1c1ccc(F)cc1Br
InChIKey: WQLIUBRIRZNRGZ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 > 16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 508.35, ALogP 1.58, HBA 10, HBD 1, PSA 106.76, QED 0.61
Compound (SMILES): COc1cc(C(=O)N2CCCCC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: CFTIJALKSHXVNU-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 478.6, ALogP 3.97, HBA 7, HBD 1, PSA 90.9, QED 0.7
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc2C1)C(=O)O[C@@H]1C=CCc2ccccc21
InChIKey: GYHSIJWXFGNFEA-UYAOXDASSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 347.41, ALogP 3.06, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3F)CC2)CC1
InChIKey: WYSIPWHAEGOWSE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 539.61, ALogP 3.29, HBA 6, HBD 0, PSA 97.61, QED 0.5
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3C)nc3ccccc32)c1
InChIKey: KEJDOBMFVOHBFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 465.6, ALogP 4.93, HBA 6, HBD 1, PSA 81.06, QED 0.41
Compound (SMILES): O=C(Cc1ccc(C2CC2)nc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: UZGLRIDSOPLPQJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 368.39, ALogP 3.66, HBA 4, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc3C)C4)cn2)CC1
InChIKey: REEJHXFEIZURCB-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 673.7, ALogP 5.55, HBA 8, HBD 2, PSA 126.9, QED 0.26
Compound (SMILES): CCC(c1ccc(O)cc1)C(CC)c1ccc(F)cc1
InChIKey: IPXYROUXWHVCDA-UHFFFAOYSA-N
Target: Phosphate regulon sensor protein PhoR (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P08400
Assay: Inhibition of Escherichia coli DHp-catalytic domain PhoR autophosphorylation expressed in Escherichia coli RIL in presence of gamma-32P-ATP by SDS-PAGE analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.36, ALogP 5.22, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): COc1ccc2c(c1)nc([C@H](CCCNC(=N)CF)NC(=O)c1cccc3c1C(=O)NC3)n2C
InChIKey: KFIKEYZGNDJFAU-KRWDZBQOSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Binding affinity to human PAD2 expressed in HEK293T cells assessed as protein occupancy preincubated for 15 mins followed by ionomycin addition measured after 1 hr in presence of CaCl2 by RIBFA probe based SDS-PAGE analysis
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 466.52, ALogP 2.61, HBA 6, HBD 4, PSA 121.13, QED 0.22
Compound (SMILES): CC1=C(C(=O)OC(C)(C)C)C(c2ccc(F)cc2Cl)N=C(c2nccs2)N1
InChIKey: FLDVRJHGMUOJHQ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 > 16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 407.9, ALogP 4.64, HBA 6, HBD 1, PSA 63.58, QED 0.75
Compound (SMILES): O=C(CCCCCc1ccc(Br)cc1)N1CCOC1=O
InChIKey: MBVVLVMJCSBFTN-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 340.22, ALogP 3.53, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): O=c1c2cc(Br)ccc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: QMPZDPUKJRFAFF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 3.82 nM (pChEMBL 8.420000076293945)
Descriptors: MW 481.33, ALogP 5.48, HBA 6, HBD 1, PSA 77.35, QED 0.37
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIKey: YJOAWAMPIOSLEV-FRUOCRLFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 752.93, ALogP 4.22, HBA 9, HBD 3, PSA 169.44, QED 0.33
Compound (SMILES): CCCCn1cnc2c(Nc3ccccc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: FNTQVQIFZYLQGX-JCNLHEQBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 379.51, ALogP 4.05, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C#N)cc1
InChIKey: PVSVGRCSLUMZQM-LOSJGSFVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 453.59, ALogP 6.09, HBA 4, HBD 0, PSA 65.69, QED 0.42
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCn1sccc1=O
InChIKey: OEEUDMQIFYKWCU-KTKRTIGZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat N-terminal histidine tagged MAGL expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells preincubated for 10 mins followed by 2-OG substrate addition after 10 mins by LC/MS analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 351.6, ALogP 6.95, HBA 3, HBD 0, PSA 22, QED 0.23
Compound (SMILES): COc1cc(NC(=O)C(=O)c2c(C)n(Cc3ccc(Cl)cc3)c3ccc(C)cc23)ccn1
InChIKey: RIKZRSJVZWKHNX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.92, ALogP 5.18, HBA 5, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(OC)nc3)n2)cc1
InChIKey: NKCMBXOIBIVSTB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.41, ALogP 2.99, HBA 8, HBD 1, PSA 104.05, QED 0.53
Compound (SMILES): CCCOC(=O)c1c(COc2cc3c(C(=O)OCc4ccccc4)c(C)oc3cc2OC)oc2cc(OC)c(OS(=O)(=O)[O-])cc12.[Na+]
InChIKey: SZEITACFUUPUNX-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 654.65, ALogP 6.19, HBA 12, HBD 1, PSA 170.17, QED 0.11
Compound (SMILES): N#Cc1ccnc(N2C(=O)OC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)n1
InChIKey: XGPNCPKVIDLLOB-IADCTJSHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 594.53, ALogP 3.74, HBA 7, HBD 1, PSA 128.52, QED 0.43
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: OBUCNGYFEHMNAD-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.47, ALogP 2.49, HBA 6, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): O=c1ccc2cccc(Cl)c2[nH]1
InChIKey: JNXUGJMCFLONJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 179.61, ALogP 2.18, HBA 1, HBD 1, PSA 32.86, QED 0.66
Compound (SMILES): O=C(O)c1ccncc1NC[C@H]1CCCc2ccccc21
InChIKey: DGPKTIKFLWFZTL-CYBMUJFWSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using biotinylated H3K9me3 peptide and alpha-ketoglutarate as substrate pretreated for 1 hr followed by substrate addition measured after 20 mins in presence of 0.2 mg/ml BSA by LANCE TR-FRET assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 282.34, ALogP 3.31, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): Cc1ccccc1-c1noc2c1CCNCC2
InChIKey: OMIUDRFKBFRZLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 2.34, HBA 3, HBD 1, PSA 38.06, QED 0.81
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)N[C@H](C(=O)NCc2ccccc2)c2ccccc2)c1
InChIKey: UODLCALQMLCRFN-FQEVSTJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.49, ALogP 2.14, HBA 5, HBD 4, PSA 124.6, QED 0.32
Compound (SMILES): CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@](C)(CC)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NHGRKXZHKYIRDE-KWOGAXPASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1765.14
Compound (SMILES): O=C(Nc1ccccc1-n1cc(-c2ccccc2)nn1)c1ccccc1
InChIKey: PWPQYHFUVPQSBU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 340.39, ALogP 4.19, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WTBQTJHVIGFXGB-SZOMIKIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in Wistar rat brain membranes preincubated for 3 hrs measured after 1 hr by scintillation counting method
Measurement: Ki = 4051 nM (pChEMBL 5.389999866485596)
Descriptors: MW 641.73, ALogP 0.3, HBA 7, HBD 8, PSA 221.53, QED 0.09
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCC(=O)NC1CCNCC1
InChIKey: KLGVSZDDUQRAIU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 488.66, ALogP 2.6, HBA 7, HBD 4, PSA 101.47, QED 0.27
Compound (SMILES): CCCCCC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: YTPZZKDAMNEXRZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 473.66, ALogP 5.24, HBA 6, HBD 1, PSA 81.06, QED 0.39
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C1/S/C(=N/c2ccccc2)N(c2ccccc2)C1=O
InChIKey: BCGKLOJFOTYIOX-JDQBESMRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 523.36, ALogP 5.42, HBA 4, HBD 1, PSA 61.77, QED 0.36
Compound (SMILES): N#CC1=C(N)N=C2SC(=S)NN2C1c1ccc([N+](=O)[O-])cc1
InChIKey: VGIIWIPEGXSQHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.37, ALogP 1.54, HBA 8, HBD 2, PSA 120.58, QED 0.48
Compound (SMILES): COc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OCC(=O)Nc1ccc2c(c1)COC2=O
InChIKey: QECSWQKLINLPBP-WEVVVXLNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 533.53, ALogP 4.31, HBA 9, HBD 1, PSA 118.62, QED 0.22
Compound (SMILES): Nc1nc(N2CCC(N3C[C@@H]4C[C@H](O)CN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: ADXOZOVNROKIEM-FHWLQOOXSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.97, ALogP 1.37, HBA 7, HBD 3, PSA 97.54, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C/COc2ccc(cc2)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AHFMFKCHYKSEKN-ROBPMZDNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]Diprenorphine from rat kappa opioid receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1432.74
Compound (SMILES): CC1(CC(F)(F)F)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: PNMGTDVFGLZVQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.33, ALogP 3.63, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): CC(C)[C@H](NCc1cccc(C(=O)O)c1)C(=O)NO
InChIKey: YMCVQKOSFSFLIO-NSHDSACASA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.3, ALogP 1, HBA 4, HBD 4, PSA 98.66, QED 0.45
Compound (SMILES): Cn1ncc2c(NC3(c4ccc(C(F)(F)F)cc4)CC3)nc(O)nc21
InChIKey: POCPHRUWUHRAHA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 349.32, ALogP 3.19, HBA 6, HBD 2, PSA 75.86, QED 0.76
Compound (SMILES): N#Cc1ccccc1CNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: VUICJISLOSHCML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 373.42, ALogP 1.94, HBA 6, HBD 2, PSA 99.81, QED 0.71
Compound (SMILES): COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)CNCC2
InChIKey: PHOVPHVCAJYUNY-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 395.47, ALogP 4.2, HBA 5, HBD 2, PSA 67.24, QED 0.48
Compound (SMILES): Oc1ccc(O)c(/C=N/c2ccc(OCc3ccccc3)cc2)c1
InChIKey: ZJDNVCHCHHQZFO-FYJGNVAPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 18790 nM (pChEMBL 4.730000019073486)
Descriptors: MW 319.36, ALogP 4.43, HBA 4, HBD 2, PSA 62.05, QED 0.54
Compound (SMILES): COc1cc(/C=C/c2ccc(OS(=O)(=O)[C@H]3C[C@H]4O[C@@H]3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2)cc(OC)c1
InChIKey: XHKLZVBLMBBATN-DSCIQARCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 598.67, ALogP 6.14, HBA 8, HBD 2, PSA 111.52, QED 0.17
Compound (SMILES): Cc1sc(C(=O)NCc2ccccc2C(F)(F)F)c2c1[C@@H]1[C@H](C2)C1(C)C
InChIKey: WDGLTPTVGIOJHF-HOCLYGCPSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 379.45, ALogP 5.3, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](NCC(=O)O)CC1
InChIKey: UPOHPTDDNIQADZ-KDURUIRLSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.53, ALogP 4.63, HBA 7, HBD 3, PSA 115.29, QED 0.37
Compound (SMILES): CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)cc1OC(C)C
InChIKey: ZWBXDTPGJLLDCM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]-9-cis-retinoic acid from recombinant human full length RXRbeta after 24 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.85, ALogP 4.78, HBA 4, HBD 2, PSA 84.86, QED 0.71
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(Cl)c2)CC1)c1ccccc1
InChIKey: GFPTWBKGJXSXGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 394.92, ALogP 3.16, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3ncc(S(=O)(=O)N4CCC(C#N)(c5ccccc5)CC4)n3n2)cc1
InChIKey: GJRLLXMIZAAPLH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 521.62, ALogP 3.05, HBA 8, HBD 0, PSA 125.5, QED 0.4
Compound (SMILES): CN1CCN(c2cc(CN(C)C3CCCc4cccnc43)ccn2)CC1
InChIKey: VUIHBPMREPRCQE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.5, ALogP 2.74, HBA 5, HBD 0, PSA 35.5, QED 0.85
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)C2)cc1
InChIKey: GXGLNUHZGXXOQI-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant N-terminal 6His-SUMO tagged human EED (81 to 441 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant measured after 240 sec by SPR-based binding assay
Measurement: Kd = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 444.55, ALogP 4.96, HBA 5, HBD 1, PSA 42.32, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3cc(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)Nc4ccccc4C)c(C(C)C)cc3CC[C@@H]12
InChIKey: GZXCOTIIWVSSDZ-FPXNKKITSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 853.14, ALogP 9.33, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)/C=C/CN(C)C)n1
InChIKey: PBUXJOZGADIDJZ-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 552.08, ALogP 4.48, HBA 9, HBD 2, PSA 95.09, QED 0.35