lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(C)C[C@H](C)COC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: UOTPBYXZVSXKPK-GNNUASRNSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 603.71, ALogP 4.89, HBA 11, HBD 0, PSA 111.22, QED 0.12
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccccc2)nnn1CCOc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIKey: LNGZJFXUFKZNFE-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 135.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 524.5, ALogP 5.23, HBA 6, HBD 2, PSA 106.34, QED 0.31
Compound (SMILES): Cc1cc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(C(F)(F)F)o1
InChIKey: YYSIVJKFYMQPHB-CNYIRLTGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 389.35, ALogP -0.24, HBA 7, HBD 4, PSA 129.23, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc(Cl)cn1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: GWQUWSKOAWKSLX-IQJOONFLSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 473.92, ALogP 0.48, HBA 12, HBD 3, PSA 181.36, QED 0.45
Compound (SMILES): Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N2CCN(C)CC2)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C
InChIKey: RMBOTJRAGDPPOL-ZGMHKKTQSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 681.87, ALogP 2.64, HBA 9, HBD 6, PSA 163.03, QED 0.22
Compound (SMILES): COc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2
InChIKey: UORHUEYQEKFSIE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 327.44, ALogP 4.07, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Fc1ccc2nc(-c3ccnnc3)n(C3CC3)c2c1
InChIKey: UEYHDTZWMYAJCW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.27, ALogP 2.97, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1cccnc1
InChIKey: QTEMPVGNCZGUQZ-JTQLQIEISA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR in human DPX2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.9, ALogP 4.3, HBA 6, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4cccc(Cl)c4)n3)cc2)CC(C)(C)N1[O]
InChIKey: GXSLNZRYHCTIMQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 539.02, ALogP 5.62, HBA 8, HBD 3, PSA 145.22, QED 0.26
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4cccnc4)s3)nc(C)n2)CC1.Cl
InChIKey: ARIVIACEOHYMII-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type recombinant GST-tagged FLT3 (Y567 to S993 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using Her2 peptide as substrate measured after 4 hrs in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 381.51, ALogP 3.19, HBA 8, HBD 1, PSA 70.07, QED 0.73
Compound (SMILES): COC(=O)CCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: ARXLUJVIKVBYDM-CALJPSDSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.54, ALogP 3.01, HBA 5, HBD 4, PSA 95.25, QED 0.16
Compound (SMILES): CCCN1C[C@H]2N(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: BTJFMVNGAMYMNQ-IBBOJXSKSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 696.66, ALogP 6.51, HBA 5, HBD 1, PSA 94.99, QED 0.26
Compound (SMILES): CC[C@@H]1C(=O)Nc2ccc(-c3c(C)noc3C)cc2N1Cc1ccccc1
InChIKey: FTUXRCDIARSCJM-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (44 to 168 aa) (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 361.45, ALogP 4.7, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CCN(CC(F)CCc1ccccc1)CC2
InChIKey: QFDHJYYSLWOLRS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 327.44, ALogP 4.07, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc(-c2c(-c3ccc(F)cc3)nc3c(N4CCOCC4)nccn23)cc1
InChIKey: MDDDAYFWAQDGRP-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux at 100 uM by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.45, ALogP 4.05, HBA 6, HBD 0, PSA 51.89, QED 0.51
Compound (SMILES): CCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Cl)cc1
InChIKey: IUTFNAAZZLIBQX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 525.06, ALogP 3.81, HBA 9, HBD 2, PSA 128.22, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCOc4nonc4[S+]([O-])c4ccccc4)cc3)cc1)CC2
InChIKey: ZNYYHYCVVJWSNX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as decrease in calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 611.72, ALogP 5.94, HBA 9, HBD 0, PSA 102.14, QED 0.13
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1C
InChIKey: AIXYUULQCJXVIJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 427.51, ALogP 3.99, HBA 6, HBD 2, PSA 95.06, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)NC2CCN(C#N)C2)cc1
InChIKey: OEFLRUHQLFMJQR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 321.38, ALogP 2.65, HBA 4, HBD 1, PSA 65.36, QED 0.88
Compound (SMILES): Cc1nc2ccccc2n1CCCCCC(=O)Nc1ccc(O)c2ncccc12
InChIKey: NCYPGQPWJXZKOX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every min for 20 mins by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.8, HBA 5, HBD 2, PSA 80.04, QED 0.35
Compound (SMILES): N#Cc1ncncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: MTCUYIDMCAXZRH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 = 4987 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.27, ALogP 2.98, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc3[nH]ncc3c2)c2ncc(-c3ccc(N)cc3)cc21
InChIKey: PSDSXHNOKLNQQL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in Sf9 cells using acetyl Co-A as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire-Mass spectrometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.48, ALogP 5, HBA 5, HBD 3, PSA 101.62, QED 0.36
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2ccc3c(c2)B(O)OC3)cc1
InChIKey: FYNCPVSOHDGBNL-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant N-terminal His-tagged and enterokinase cleavage site-fused KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using R110 labelled GSK3162232A as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.11
Compound (SMILES): CC(=O)n1nc(-c2ccc(C)cc2)nc1-c1ccccc1
InChIKey: OJOSAEZNLXKDQZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 277.33, ALogP 3.58, HBA 4, HBD 0, PSA 47.78, QED 0.72
Compound (SMILES): CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1CC2OC3=O
InChIKey: MWAYCDXOVYWQPR-RXWSBMROSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.41, ALogP 3.16, HBA 4, HBD 0, PSA 60.44, QED 0.42
Compound (SMILES): C[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(Nc3ccc[nH]c3=O)nc21
InChIKey: FKGPSMOTAPKNHV-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 367.34, ALogP 1.69, HBA 7, HBD 3, PSA 121.35, QED 0.5
Compound (SMILES): CN1CCC[C@H]1COc1cc(COc2cccc(Cl)c2)on1.Cl
InChIKey: CMXCUMWCNKVIRA-ZOWNYOTGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 322.79, ALogP 3.38, HBA 5, HBD 0, PSA 47.73, QED 0.82
Compound (SMILES): O=C(NCc1ccccn1)c1coc(CCNCCc2nc3c(F)cccc3[nH]2)n1
InChIKey: FJYGLVAUCJUGBZ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 12720 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.44, ALogP 2.39, HBA 6, HBD 3, PSA 108.73, QED 0.37
Compound (SMILES): CC(C)(C)CNC(=N)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1
InChIKey: JTICWTQVCACDPY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.47, ALogP 4.37, HBA 2, HBD 3, PSA 51.15, QED 0.56
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12
InChIKey: RAIAORGFMNXPOV-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Affinity Biochemical interaction (Competition binding assay) EUB0000166b AAK1
Measurement: Kd = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 398.49, ALogP 3.73, HBA 4, HBD 3, PSA 103.95, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KEQKSJZXAMPQNA-VJSPYQHWSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 865.05, ALogP -2.66, HBA 11, HBD 11, PSA 340.44, QED 0.05
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCNCC1
InChIKey: GOHDRFMFMTWCFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.49, ALogP 2.46, HBA 8, HBD 3, PSA 101.1, QED 0.58
Compound (SMILES): CC(=O)N1CCC(c2nn(C)cc2CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CC1
InChIKey: PTTJTULFJBBOCP-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of ABHD6 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 499.46, ALogP 2.89, HBA 6, HBD 0, PSA 70.91, QED 0.6
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC(=O)C3)c2)[nH]1
InChIKey: NOFDHRIZWLPUBW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 396.45, ALogP 3.92, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2OC[C@@]1(C)N
InChIKey: QTKHCKFFZZANPG-WCQYABFASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 221.3, ALogP 2.3, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): Nc1ncncc1COc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O
InChIKey: IUNRSKMGXPGSKA-BNCCVWRVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 457.31, ALogP 3.83, HBA 8, HBD 2, PSA 111.22, QED 0.57
Compound (SMILES): Cc1cnc(C[S@@+]([O-])c2nc3ccccc3[nH]2)c(C)c1OCC(F)(F)F
InChIKey: FPVRBOKLMQOBQO-AREMUKBSSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of StrepTag-tagged human SARM1 TIR (561 to 724 residues) expressed in NRK1-HEK293T cells assessed as reduction in NADase activity by measuring maximal ADPR conversion pre-incubated up to 120 mins before NAD+ addition and further incubated for 60 mins by HPLC analysis
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.39, ALogP 3.82, HBA 4, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1C(F)(F)F
InChIKey: DRRQLXBFQLEVCU-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione as substrate preincubated for 1 to 6 mins followed by substrate addition by spectrophotmetric analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.74, ALogP 2.13, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCCCC(=O)O[C@H]1C[C@@H]2C[C@H]3[C@](NC)(CN2[C@@H](C)C1)C[C@]1(C(=O)Nc2c(C(=O)[C@H]4OC4(C)C)cccc21)[C@]3(C)C=O
InChIKey: ZSVWJJBSLMNNAT-VHGJHGAFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at recombinant human H3R expressed on cells incubated for 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 579.74, ALogP 3.78, HBA 8, HBD 2, PSA 117.34, QED 0.21
Compound (SMILES): Cl.Cn1cc2c(nc(NCCCCN)n3nc(-c4ccco4)nc23)n1
InChIKey: KZNXLRAWLGDIDN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 326.36, ALogP 1.42, HBA 9, HBD 2, PSA 112.09, QED 0.52
Compound (SMILES): O=c1cc(-c2ccnc(Nc3cc[nH]n3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: JTXMIZCNADXADW-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 426.84, ALogP 3.15, HBA 7, HBD 3, PSA 108.72, QED 0.44
Compound (SMILES): Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12
InChIKey: KCCHUDANIWRWFS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 312.34, ALogP 3.27, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: WXZWNCCNUXGJEF-DJKKODMXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 430.41, ALogP 0.17, HBA 10, HBD 3, PSA 201.49, QED 0.28
Compound (SMILES): CC(C)S(=O)(=O)C(c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: IWFZFLLOUMQDCZ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of human serum by fluorescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 507.62, ALogP 2.55, HBA 9, HBD 2, PSA 158.14, QED 0.37
Compound (SMILES): CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: XTTIHPZLEXNANF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 331.44, ALogP 1.44, HBA 6, HBD 1, PSA 94.3, QED 0.91
Compound (SMILES): Cc1cc(NC(=O)Cn2cc(-c3ccccc3)nn2)n(C2CCCCC2)n1
InChIKey: KQASIPQPLDSXIN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.45, ALogP 3.59, HBA 6, HBD 1, PSA 77.63, QED 0.75
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC3CCC3)c(Cc3ccccc3)c1COC2
InChIKey: ZFOCAHRXYQEHOU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 375.5, ALogP 4.41, HBA 5, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DFGTUWWGACXQPT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 542.62, ALogP 4.52, HBA 9, HBD 2, PSA 111.34, QED 0.28
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(Cl)ccc1C(=O)OC)c(=O)n2C
InChIKey: GADOPBUEHNWEIU-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.97, ALogP 1.34, HBA 10, HBD 1, PSA 117.38, QED 0.42
Compound (SMILES): COC(=O)c1ccc(C(=O)c2cc(=O)n(O)c(=O)[nH]2)cc1
InChIKey: LCXZAGLCUULCPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 290.23, ALogP -0.21, HBA 7, HBD 2, PSA 118.46, QED 0.46
Compound (SMILES): Fc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cn1
InChIKey: PHOWRYFJQMLGOQ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human recombinant alpha4beta2 nAChR incubated for 120 mins by radiometric scintillation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.44, ALogP 3.47, HBA 6, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): O=C(O)/C=C/c1cc(-c2cccc(CO)c2)ccc1NC(=O)CCc1ccccc1
InChIKey: YDBXDNAZFFMBKQ-SDNWHVSQSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.46, ALogP 4.52, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(F)(F)F)cc2c(=O)nc(N3CCC4(CC3)OC[C@H](C)O4)sc12
InChIKey: REPHTYXPBMRZBE-HNNXBMFYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 C387S mutant using FPR as substrate by Amplex Red dye-based fluorescence assay
Measurement: IC50 < 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 479.52, ALogP 4.81, HBA 7, HBD 0, PSA 56.59, QED 0.53
Compound (SMILES): CN(C)CCCOc1ccc2c3c(c(=O)oc2c1)CN(C(=O)c1ccc(C(=O)O)cc1)CC3
InChIKey: AUXVWYOFNQORGE-UHFFFAOYSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 450.49, ALogP 3.02, HBA 6, HBD 1, PSA 100.29, QED 0.44
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1OC
InChIKey: MJESVESDMFVNSZ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluorescence polarization immuno assay
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 434.5, ALogP 3.17, HBA 8, HBD 3, PSA 100.64, QED 0.52
Compound (SMILES): Nc1nnc(N[C@@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: BAXDAMAYKUQWMW-LLVKDONJSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 402.51, ALogP 1.84, HBA 10, HBD 3, PSA 121.95, QED 0.57
Compound (SMILES): O=C(CCCc1csc(CCc2ccccc2)n1)NO
InChIKey: OBKLVGXTWYQTFP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 290.39, ALogP 2.76, HBA 4, HBD 2, PSA 62.22, QED 0.61
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3C)s2)cc(C)c1O
InChIKey: CPOWEJLJDJTWCU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 374.41, ALogP 5.26, HBA 4, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Br)c1
InChIKey: XCDCCVHZPSJDBH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 497.39, ALogP 4.85, HBA 6, HBD 3, PSA 96.37, QED 0.39
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2ccc(Cl)c3c2CCC3)n1
InChIKey: MCBRWQUTXJYWCL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Activation of human Gal4-fused RXRbeta LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 370.26, ALogP 4.19, HBA 5, HBD 2, PSA 75.11, QED 0.47
Compound (SMILES): CCc1cc(Cc2ccc(CCO)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: ISFMNSBYUVHDCJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 352.87, ALogP 4.49, HBA 3, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccccc2)cc1
InChIKey: YZIGYMKTOVATDO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 412.47, ALogP 1.66, HBA 6, HBD 1, PSA 107.52, QED 0.7
Compound (SMILES): C#CCN1CCC(/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIKey: MDTRBZGINQEXRZ-ONEGZZNKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Reversible inhibition of recombinant human MAOB expressed in Pichia pastoris using varying levels of kynuramine as substrate measured after 5 mins by Michaelis-Menten equation analysis
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.33, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1cccc(-c2ncn(CC(F)F)c2-c2ccc3nccn3c2)n1
InChIKey: WLMJUROXDOGLTR-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFBR2 kinase domain (unknown origin) incubated for 1 hr by HTRF analysis
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 339.35, ALogP 3.83, HBA 5, HBD 0, PSA 48.01, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CC(C)O)c3)n[nH]c2c1
InChIKey: BQRHOTLMFJNXLF-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 519.53, ALogP 6.05, HBA 5, HBD 3, PSA 95.83, QED 0.25
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: RUDKRUDNBKIVLP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 575.76, ALogP 7.05, HBA 6, HBD 1, PSA 72.28, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(O)c1
InChIKey: YHIKLLSOXYXUBM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): C[C@H](N)C(=O)NCc1ccc(Oc2cccc3ccccc23)cc1.Cl
InChIKey: GVGFTBMHFSAYKL-UQKRIMTDSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.39, ALogP 3.6, HBA 3, HBD 2, PSA 64.35, QED 0.75
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)OCC)C(=O)OCC)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: UCNHVBBFTAXUSX-DMTNHVFBSA-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 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 688.78, ALogP 3.59, HBA 11, HBD 4, PSA 202.81, QED 0.04
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(O)cc1
InChIKey: MCFVAJQSSWIGSN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(-c5ccc(-c6cn(CCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: PGIAUFFQHWYDDN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1157.2
Compound (SMILES): CN(C(=O)OC(C)(C)C)c1cccc(-c2ccc3ccn(Cc4cccc(C(=O)O)c4)c3c2)c1
InChIKey: CFKHQICAFSBJKG-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 456.54, ALogP 6.43, HBA 4, HBD 1, PSA 71.77, QED 0.38
Compound (SMILES): Cn1cc(-c2ccc3cc(C(=O)N[C@@H]4CCN(C#N)C4)n(C)c3c2)cn1
InChIKey: IOURSFGEKDQKOL-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.41, ALogP 1.86, HBA 6, HBD 1, PSA 78.88, QED 0.73
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(N4CCN(c5ccc(-c6ccccc6)cc5)CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RROLNANUTQPFCP-ZUUNWQIRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase-coupled UV-vis spectrophotometric assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.58, ALogP 2.1, HBA 9, HBD 3, PSA 110.77, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2cc(=O)n(C(C)(C)C)[s+]2[O-])cc2ccccc21
InChIKey: VXYIQPFTORVWOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.49, ALogP 4.74, HBA 6, HBD 0, PSA 76.29, QED 0.56
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCCC1
InChIKey: VUIKWDIDFZKLCE-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by peptide addition and measured after 1 hr by Alphascreen method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.47, ALogP 3.37, HBA 5, HBD 1, PSA 60.08, QED 0.8
Compound (SMILES): CCCCCCCNCC12c3ccccc3C(c3ccccc31)C1C(=O)N(CCCCCCC)C(=O)C12
InChIKey: JGANZSFJTHWDTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.73, ALogP 6.56, HBA 3, HBD 1, PSA 49.41, QED 0.24
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C
InChIKey: DCHQNZAIUFIFEB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 478.55, ALogP 3.68, HBA 8, HBD 1, PSA 75, QED 0.45
Compound (SMILES): Cc1cc(-n2cc(C3=CCOCC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)[nH]n1
InChIKey: MLJKSWPNIQXPCX-HNNXBMFYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 5 mins followed by ATP addition and measured after 60 mins by alpha screen assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 418.48, ALogP 4.57, HBA 6, HBD 2, PSA 80.65, QED 0.5
Compound (SMILES): CN(C)C1(c2ccccc2)CCC2(CCN(C(=O)CC3CCC3)C2)CC1
InChIKey: WKYUBQRUXDYGNX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 354.54, ALogP 4.43, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1-c1ccccc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: XCPPYPUUPSDTJO-DHUJRADRSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 605.67, ALogP 8.24, HBA 6, HBD 1, PSA 85.84, QED 0.18
Compound (SMILES): Cc1cccc(S(=O)(=O)[C@@]23CCN(C(=O)[C@H]4CC[C@H](C(=O)O)CC4)[C@@H]2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)c1
InChIKey: UCLOLQONKUCIPI-FGXABTBTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at full length human RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity incubated for 18 hrs by Gal4-Luc reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 649.63, ALogP 6.39, HBA 4, HBD 1, PSA 91.75, QED 0.38
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2F)C1c1cccc(Br)c1
InChIKey: GCFPGFUOEIYTMZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 469.1, ALogP 4.84, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3cccc(Br)c3)cs2)cc1
InChIKey: BQIQIDNGQSNUJD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin) assessed as reduction in GST-Six1 phosphorylation in presence of ATP by radiometric kinase assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 375.25, ALogP 5.01, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cccc(-c3ccccc3)n2)C1
InChIKey: ALQDOFUKVWMNOO-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 292.34, ALogP 2.03, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): O=c1c2ccccc2n(CC2CO2)c2ccccc12
InChIKey: KRMZERAQRFRQKQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolic acid as substrate preincubated for 1 hr in presence of NADPH followed by substrate addition by enzyme immunoassay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 251.28, ALogP 2.55, HBA 3, HBD 0, PSA 34.53, QED 0.52
Compound (SMILES): Cc1nn(C)cc1NC(=O)[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1F
InChIKey: LSHBRESJOLLYTF-SNINSWTHSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.5, ALogP 4.13, HBA 5, HBD 2, PSA 92.67, QED 0.59
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)N3CCc4ccccc43)[C@H]2C1
InChIKey: DYMWDTUJPDRKIQ-HIFRSBDPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.35, ALogP 1.66, HBA 3, HBD 0, PSA 50.58, QED 0.68
Compound (SMILES): O=C(CCCO)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: WYHNYHVVJRWBDV-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 using H-Gly-Pro-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.41, ALogP 1.95, HBA 6, HBD 2, PSA 100.35, QED 0.43