lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cccc3c2OCCO3)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: PMUKOLPQIDERJO-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 453.45, ALogP 3.48, HBA 7, HBD 2, PSA 109.68, QED 0.57
Compound (SMILES): CC1CCN(c2cc(N3CCN(C(=O)c4cccs4)CC3)c([N+](=O)[O-])cc2F)CC1
InChIKey: NEJHKDNYFOCALT-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inhibition of GPR174 (unknown origin) in cells assessed as incorporation of nuclear localization sequence into transmembrane protein by cellular redistribution assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.52, ALogP 3.99, HBA 6, HBD 0, PSA 69.93, QED 0.54
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCSCC4)cc3)cn2c1NC(=O)NCc1ccc(OC)c(Cl)c1
InChIKey: MNZLGPWLPYRSMG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 564.16, ALogP 6.4, HBA 6, HBD 2, PSA 70.9, QED 0.26
Compound (SMILES): CNC(=O)c1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)n1
InChIKey: VSUMEDFCYOUCJU-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 16330 nM (pChEMBL 4.789999961853027)
Descriptors: MW 325.8, ALogP 3.61, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccoc4)cn3)ncc2Cl)c1
InChIKey: YUDMMRRZXOZNCH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.81, ALogP 6.29, HBA 6, HBD 2, PSA 75.87, QED 0.39
Compound (SMILES): CCCCc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2cnccn2)CC1
InChIKey: FAWKCXGHTPSBEL-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 379.49, ALogP 2.08, HBA 6, HBD 1, PSA 101.07, QED 0.79
Compound (SMILES): Fc1cc(NCc2ncc(Cl)s2)cc2cnsc12
InChIKey: VOBZTFPNBVRYSE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 299.78, ALogP 4.16, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc3ccccc3c1)CC2
InChIKey: LNTSSZPPKDLPCK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 452.55, ALogP 5.04, HBA 4, HBD 2, PSA 61.8, QED 0.43
Compound (SMILES): NCCCc1cn(-c2ccc(-c3nc(CCc4ccccc4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: HIWKBPUSWGIOKZ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 517.66, ALogP 3.47, HBA 8, HBD 2, PSA 111.19, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3ccccc3)nn2-c2cccc(Cl)c2)cc1
InChIKey: ABRVYAQDIDVFMJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 678.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 419.87, ALogP 4.32, HBA 6, HBD 3, PSA 92.07, QED 0.32
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(CC3CCCCC3)n2)C[C@@H]1O
InChIKey: WYUXXLIVBAVLGU-MDZRGWNJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 478.58, ALogP 1.26, HBA 10, HBD 3, PSA 162.32, QED 0.45
Compound (SMILES): Nc1cc(Cc2ccn(-c3ccccn3)n2)c2nn[nH]c2n1
InChIKey: JNZFHVVQTAJYFF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 292.31, ALogP 1.11, HBA 7, HBD 2, PSA 111.19, QED 0.58
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1F
InChIKey: TWOXPNAILYKJPT-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 348.68, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C(NC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIKey: UHDJGYDZHYVTRF-KEKNWZKVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at muscarinic M3 receptor (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.48, ALogP 3.58, HBA 2, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): CC(C)CNC(=O)CCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIKey: MBMMZNUTAAKHTH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 334.5, ALogP 3.26, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cccc2c(Br)c(-c3ccc(Cl)cc3)oc12
InChIKey: JXOQWYLAVQAJFL-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 476.75, ALogP 6.03, HBA 3, HBD 2, PSA 79.54, QED 0.48
Compound (SMILES): O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2Cl)CC1
InChIKey: DFEYZGOSLLAECQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 408.93, ALogP 3.79, HBA 4, HBD 0, PSA 41.37, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: ILYQAEVYAIKYNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.54, ALogP 3.99, HBA 6, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): Nc1ccccc1-c1nnc[nH]1
InChIKey: NYMHNGVJCDTDPP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 160.18, ALogP 1.05, HBA 3, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)c1cnccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: OHLLCAOZLCURLY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1-1a/NR2A receptor expressed in transgenic mouse fibroblast cells assessed as inhibition of L-glutamate-induced excitotoxicity by measuring LDH activity by cell based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 435.55, ALogP 6.72, HBA 4, HBD 0, PSA 38.13, QED 0.32
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: MNXWRBYYPDGMTA-VOTSOKGWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 492.52, ALogP 5.37, HBA 7, HBD 2, PSA 115.43, QED 0.26
Compound (SMILES): CN(C)c1ccc(C2OB(O)c3ccc(Cl)cc32)cc1
InChIKey: BBNXKBWPPCQJID-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 287.56
Compound (SMILES): Cc1nccc(N2CC3(CC3)c3nc(C4(NC(=O)c5ccc(F)cc5)CC4)ccc32)n1
InChIKey: XBBATSURWHVGPV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 415.47, ALogP 3.92, HBA 5, HBD 1, PSA 71.01, QED 0.7
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2Cc1c[nH]c2ccc(-c3ccccc3)cc12
InChIKey: JHOFNXIWXYNFOD-SANMLTNESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.54, ALogP 5.54, HBA 3, HBD 1, PSA 54.56, QED 0.38
Compound (SMILES): C[C@H](O)CNC(=O)c1cccc2c1CCN2c1ccnc(Cc2cc(F)c(F)c(F)c2)c1
InChIKey: QDOQRVBCETURIO-AWEZNQCLSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 441.45, ALogP 3.89, HBA 4, HBD 2, PSA 65.46, QED 0.57
Compound (SMILES): NCCNCc1nccn1-c1ccc(-c2nc(CCc3ccc(-c4ccccc4)cc3)cs2)c(OCCN2CCNC2=O)c1
InChIKey: NOGXNVHTJKMDKA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 607.78, ALogP 4.9, HBA 8, HBD 3, PSA 110.33, QED 0.16
Compound (SMILES): COc1ccc(C2OCC(=CCC/C(C)=C/CC/C(C)=C/CC[C@]3(C)CCc4c(C)c(O)c(C=O)c(C)c4O3)CO2)cc1OC
InChIKey: DIFANAXAIAUUKO-AWVBRANMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 618.81, ALogP 8.83, HBA 7, HBD 1, PSA 83.45, QED 0.18
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: QHGKRWPSJHVJDC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 683.88, ALogP 7.2, HBA 8, HBD 2, PSA 111.19, QED 0.11
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(N)cc1
InChIKey: BRQVVRSJMCVPLW-OMFCHEOISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 553.68, ALogP 3.13, HBA 7, HBD 5, PSA 153.19, QED 0.13
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2cc(-c3ccc(CN4CCCCC4)cc3)ccc2[nH]1
InChIKey: DAQABDOEYIDQAT-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 430.6, ALogP 4.55, HBA 3, HBD 3, PSA 60.16, QED 0.54
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(C(F)(F)F)nc1
InChIKey: ZBCCXGIRDBVOTN-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 377.33, ALogP 2.08, HBA 6, HBD 1, PSA 89.77, QED 0.75
Compound (SMILES): COC(=O)c1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1Cl
InChIKey: FXPDOXDYGICTQN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.97, ALogP 4.15, HBA 8, HBD 0, PSA 100.38, QED 0.51
Compound (SMILES): COCc1nc2cc(C)cc(-c3nn4cc(C)nc4s3)c2[nH]1
InChIKey: UHAHMNSIYNZMNL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 313.39, ALogP 3.1, HBA 6, HBD 1, PSA 68.1, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZKOBDTJAZIVUSK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 574.03, ALogP 5.01, HBA 8, HBD 3, PSA 145.53, QED 0.21
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C)c3)cc2)ncn1
InChIKey: RHMQKURDHYXGPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.39, ALogP 4.26, HBA 5, HBD 3, PSA 88.17, QED 0.64
Compound (SMILES): COC[C@H](c1cnn2cc([C@@H](NC(=O)c3nonc3C(F)(F)F)C3CCC(F)(F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O
InChIKey: GUYLHVIWYMGYIC-VYDXJSESSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HT-29 cells assessed as neutralization measured after 48 hrs by ELISA method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 640.49, ALogP 4.07, HBA 9, HBD 2, PSA 139.78, QED 0.35
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
InChIKey: FEBNKYNPXHWIRQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 888.97, ALogP 8.6, HBA 11, HBD 2, PSA 169.23, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)NCC1(c2ccc(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(F)(F)F)cc5)nn4)c3)cc2)CC1
InChIKey: VNAZJCMVKNAJHJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 578.59, ALogP 6.87, HBA 6, HBD 2, PSA 106.34, QED 0.25
Compound (SMILES): CCNC(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc(OC)cc2)cc1
InChIKey: FCVZZCJJLVWTGM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.49, ALogP 4.8, HBA 4, HBD 1, PSA 53.93, QED 0.65
Compound (SMILES): CNC(=O)N1N=C(c2ccc(N3CCN(C(=O)CCOCCOCCOCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIKey: KVAHFEKCOSIQMB-VFIQEOMOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 BD1 using biotin-labelled histone H4 acetylated peptide as substrate by TR-FRET assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 897, ALogP 2.64, HBA 14, HBD 3, PSA 209.98, QED 0.12
Compound (SMILES): Cn1c(Cl)cnc1CNc1ccc2oncc2c1
InChIKey: XSYBXGPDEFIOLB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 262.7, ALogP 2.83, HBA 5, HBD 1, PSA 55.88, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: KVMGQVFCSCDMPD-AAHPKQRSSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1421.73
Compound (SMILES): CCCCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: YBVLRFGMMVKDPR-ZKYYYAMRSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 261.36, ALogP -0.24, HBA 5, HBD 5, PSA 92.95, QED 0.41
Compound (SMILES): Cc1ccc(N2C(=O)C(Cc3ccc(Cl)cc3)=C(Nc3cccc(S(N)(=O)=O)c3)C2=O)cc1
InChIKey: AJWAWONHUIYTEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.96, ALogP 3.78, HBA 5, HBD 2, PSA 109.57, QED 0.52
Compound (SMILES): O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccc4c(c3)OCCO4)cccc21
InChIKey: LJRDLQHTKBMKNE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.52, ALogP 2.87, HBA 7, HBD 2, PSA 83.92, QED 0.58
Compound (SMILES): Fc1cc2cnsc2cc1NCc1ncc(Cl)s1
InChIKey: KZQXKXJERDZREJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 299.78, ALogP 4.16, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): O=C(O)c1cc(Cl)c2oc3c(Cl)cccc3c(=O)c2c1
InChIKey: ILMGFIAVFSQSSX-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 309.1, ALogP 3.95, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccncc1
InChIKey: XARXEJJIZIDVRP-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation into template
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 595.73, ALogP 5.21, HBA 9, HBD 2, PSA 147.12, QED 0.25
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCNCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: IGAAQXSBKUGQFH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 541.7, ALogP 4.07, HBA 5, HBD 3, PSA 97.54, QED 0.4
Compound (SMILES): O=C(NCC(O)CF)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: SRVYDEMTJSCGJC-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.44, ALogP 3.84, HBA 4, HBD 2, PSA 65.46, QED 0.42
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(F)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: AOJZZMGSGWMIBL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.38, ALogP 2.75, HBA 7, HBD 1, PSA 73.56, QED 0.77
Compound (SMILES): CCc1ccccc1-c1cn(CCOc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12
InChIKey: WJTXUCODNSFWJQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 511.62, ALogP 8.47, HBA 3, HBD 1, PSA 51.46, QED 0.22
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(F)cc(C(C)(C)O)cc3n([C@H](c3cc(C)on3)C3CCOCC3)c2c1
InChIKey: CAOOVOXLJSZQOW-MPJYBERFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) assessed as reduction in c-Myc expression
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 518.59, ALogP 4.97, HBA 9, HBD 1, PSA 104.02, QED 0.35
Compound (SMILES): COc1nc(C2=NOCC(c3cc(Cl)cc(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: CFFPYUNSVJCTGV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.28, ALogP 3.91, HBA 7, HBD 1, PSA 73.56, QED 0.7
Compound (SMILES): Cc1cc(-c2nc3c(Cl)cc(Cl)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: UCBIMWUKHZJFBU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 376.27, ALogP 4.83, HBA 5, HBD 0, PSA 47.78, QED 0.48
Compound (SMILES): Cc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)n1C
InChIKey: RWESYWNGHMFWPZ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.42, ALogP 2.71, HBA 7, HBD 2, PSA 97.72, QED 0.54
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(S(C)(=O)=O)cc2)cc(C)c1O
InChIKey: INTNLMHRANSODS-RUDMXATFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 330.41, ALogP 3.31, HBA 4, HBD 1, PSA 71.44, QED 0.69
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)F)cc2)c1
InChIKey: PVPXPCBPBHXITM-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 278.25, ALogP 3.9, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C3CCOCC3)n(Cc3ccccn3)c12
InChIKey: XIFVMWQMTMJBRC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.55, ALogP 5.2, HBA 8, HBD 0, PSA 88.09, QED 0.35
Compound (SMILES): CC(C)C(F)(C(N)=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: RKCPJLIKGCZUPC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 356.37, ALogP 3.64, HBA 2, HBD 2, PSA 75.95, QED 0.75
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCCOC/C=C/COc3cccc2c3)cc1OC
InChIKey: WMULMJBGRBWPBD-HGTNHFRLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 785.98, ALogP 8.42, HBA 10, HBD 0, PSA 111.22, QED 0.16
Compound (SMILES): COC(=O)c1cccc(C(c2cc3c(cc2O)OCO3)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1
InChIKey: NBXNHJMKLGSKBT-PLEWWHCXSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.52, ALogP 3.6, HBA 8, HBD 2, PSA 106.56, QED 0.64
Compound (SMILES): CCc1ccc(CN2CCC(c3cc4ccccc4o3)CC2)cc1
InChIKey: WAABLLMMQHSMLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 64230 nM (pChEMBL 4.190000057220459)
Descriptors: MW 319.45, ALogP 5.37, HBA 2, HBD 0, PSA 16.38, QED 0.64
Compound (SMILES): Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: BARJSNBJYYNDDG-ZKRNXSKHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cell membrane incubated for 180 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 367.37, ALogP -0.58, HBA 9, HBD 4, PSA 139.54, QED 0.44
Compound (SMILES): O=C(NC1(C(=O)O)CCC1)c1cc(F)cc2cc(-c3ccc(C(F)(F)F)cc3)oc12
InChIKey: HMOQOQZWZROEFZ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 421.35, ALogP 4.99, HBA 3, HBD 2, PSA 79.54, QED 0.58
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccnc(C2(C#N)CC2)c1
InChIKey: OGRKRGZSMQIVGI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 466.55, ALogP 3.5, HBA 9, HBD 2, PSA 113.45, QED 0.46
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2F)c[nH]c1C(=O)NC1CC1
InChIKey: NZLIKEMTKQDYTP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.31, ALogP 3.36, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CNC(=O)/C=C/c1ccncc1-c1ccc2ncccc2c1
InChIKey: YOTHYLCDLGIGCB-FNORWQNLSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 289.34, ALogP 3.06, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): C[C@@H]1CCC(=O)NC(C(=O)O)CNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@@H](CC[C@]5(C)[C@H]4CC[C@]23C)n2cc(nn2)CO[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]1CC[C@@H]23
InChIKey: QEABWTBVQWDRKN-DJWFLNQTSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells in presence of 20 % FBS
Measurement: IC50 = 109.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 916.3, ALogP 8.5, HBA 9, HBD 5, PSA 175.9, QED 0.19
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)OC)n1)CN(C)CC2
InChIKey: CGMZTABBCRAQKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 462.55, ALogP 3.77, HBA 8, HBD 3, PSA 114.63, QED 0.46
Compound (SMILES): N#Cc1ccccc1-n1cc(-c2n[nH]c3cc(Cl)c(N[C@@H]4CCNC4)cc23)cn1
InChIKey: GBNLCHPHYJHDCJ-OAHLLOKOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 403.88, ALogP 3.71, HBA 6, HBD 3, PSA 94.35, QED 0.48
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(F)c(C(F)(F)F)c3)N2)ccc1-n1cnc(C)c1
InChIKey: XCTOZPQNLKDQKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.38, ALogP 3.76, HBA 7, HBD 1, PSA 73.56, QED 0.63
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2cnco2)c(C#N)c1
InChIKey: NBXXHUIQXSEEIT-CQSZACIVSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 298.35, ALogP 2.53, HBA 5, HBD 2, PSA 104.94, QED 0.88
Compound (SMILES): CN(C)CCOc1ccc(CNC(=O)CSc2c[nH]c3ccccc23)cc1
InChIKey: KMVGELVYJSQGCG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 383.52, ALogP 3.52, HBA 4, HBD 2, PSA 57.36, QED 0.56
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
InChIKey: HBBUWQLBIADUBO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 551.62, ALogP 5.06, HBA 7, HBD 2, PSA 77.8, QED 0.32
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)cn4)CC3)c2n1
InChIKey: BMANDSXMIVZGEY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 10310 nM (pChEMBL 4.989999771118164)
Descriptors: MW 411.94, ALogP 3.48, HBA 6, HBD 1, PSA 63.17, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(I)cc2)cc1
InChIKey: DEUYBYDIMJAXBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 372.3 nM (pChEMBL 6.429999828338623)
Descriptors: MW 445.28, ALogP 1.67, HBA 4, HBD 3, PSA 101.29, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nc(NCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: OIYZHBHBHRMCTG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.88, ALogP 3.77, HBA 6, HBD 2, PSA 62.31, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)NC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
InChIKey: GJQKQLDXZMPCHV-XICQEPNKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1706.03
Compound (SMILES): CCN1CCN(CCCc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1
InChIKey: OHJZNAHAQVRGQU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 528.6, ALogP 4, HBA 6, HBD 1, PSA 77.17, QED 0.48
Compound (SMILES): Cn1cc(-c2cc(C(=O)NCC[C@@]3(F)CNCCO3)cc(Cc3ccccc3)n2)nn1
InChIKey: PXVIRZDBCBAWQE-QFIPXVFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.48, ALogP 1.87, HBA 7, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: GZXLXIGIXPVPMO-YRVHBCJASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 638.62, ALogP 7.13, HBA 7, HBD 1, PSA 105.09, QED 0.2
Compound (SMILES): Cc1ccncc1-c1cnc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: OKMWXOYIGNTKPN-PWSUYJOCSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: c-abl Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), bovine serum albumin (BSA), ethylene glycol-bis(β-aminoethyl ether)-N,N′,N′-tetraacetic acid (EGTA), tween-20, 1,4-dithiothreitol (DTT) and dimethyl sulfoxide (DMSO) were purchased from Sigma-Aldrich. HEPES buffer was purchased from Gibco. ABL1 kinase and Abltide were purchased from Signalchem.c-abl kinase activity was measured by Promega's ADP-Glo Assay. In this assay, His-tagged recombinant human ABL1 (0.25 ng/μl) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Abltide (0.01 μg/μl) and 5 μL of ATP (25 μM) in buffer (50 mM HEPES, 7.5; 10 mM MgCl2; 1 mM EGTA; 0.05% BSA; 0.01% Tween-20; 2 mM DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 30-min. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 40-min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 328.37, ALogP 3.36, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): COc1ccc2ccc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2n1
InChIKey: VBBHJKPBFFTRMO-RSDPBLMXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 481.35, ALogP 4.12, HBA 6, HBD 2, PSA 72.84, QED 0.53
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NS(C)(=O)=O)CC3)cc12
InChIKey: UNBHOJAPGUTPPG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.5, ALogP 3.64, HBA 5, HBD 2, PSA 101.15, QED 0.63
Compound (SMILES): c1ccc(CNCCOc2cccc3c2CCN3Cc2ccccc2)cc1
InChIKey: BBUYKTOCSJFCFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 358.49, ALogP 4.42, HBA 3, HBD 1, PSA 24.5, QED 0.6
Compound (SMILES): CN(C)CCN(C)CCCOc1ccc(-c2nc3ccc(OCCCN(C)CCN(C)C)cc3o2)cc1
InChIKey: YUNCYHZBORLEBP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 511.71, ALogP 4.02, HBA 8, HBD 0, PSA 57.45, QED 0.25
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: KVLBJCHFYISLCE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 53.73 nM (pChEMBL 7.269999980926514)
Descriptors: MW 634.75, ALogP 5.68, HBA 7, HBD 3, PSA 142.47, QED 0.19
Compound (SMILES): Cc1ccc(OC2CCN(C(=O)C(=O)Nc3ccc4[nH]ccc4c3)CC2)cc1
InChIKey: SBDHBDVSWQWCQS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 377.44, ALogP 3.48, HBA 3, HBD 2, PSA 74.43, QED 0.69
Compound (SMILES): CCOc1ccc(N2/C(=N/c3ccc(OC)cc3)CC2c2ccc3ccccc3c2)cc1
InChIKey: JJCHEBXEPJZLGY-ZQHSETAFSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 422.53, ALogP 6.93, HBA 3, HBD 0, PSA 34.06, QED 0.34
Compound (SMILES): CC(C)CNC(=O)CCCC(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: JKGAITUMOJRDHM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 336.48, ALogP 1.98, HBA 3, HBD 3, PSA 78.43, QED 0.67
Compound (SMILES): COc1ccccc1-c1nnc(S)[nH]1
InChIKey: UZISKSHYDXJAKY-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1948.33 nM (pChEMBL 5.710000038146973)
Descriptors: MW 207.26, ALogP 1.77, HBA 4, HBD 2, PSA 50.8, QED 0.74
Compound (SMILES): O=C(Nc1cccc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: LXDZCXRWZBSWSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 484.6, ALogP 4.97, HBA 5, HBD 2, PSA 83.56, QED 0.45