lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(c2cccc(O)c2)CCN(C/C(=C\c2ccccc2)C(=O)O)CC1
InChIKey: CIDNFRPKYSJNEJ-NBVRZTHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by DAMGO and forskolin addition by GloSensor assay
Measurement: IC50 = 76.56 nM (pChEMBL 7.119999885559082)
Descriptors: MW 351.45, ALogP 3.91, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCOc2ccc3oc(=O)ccc3c2)cc1
InChIKey: STRMNDIHFLXQEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 393.48, ALogP 4.29, HBA 4, HBD 1, PSA 68.54, QED 0.46
Compound (SMILES): CC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIKey: BGTSLFFCVKEYPT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr in presence of 5 mM ATP by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 338.41, ALogP 3.25, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@@]23CCCN2C[C@H](F)C3)cc1F
InChIKey: CYADIXZUNKDWSB-DIFFPNOSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.95, ALogP 3.72, HBA 6, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N(C)CC1CCCO1
InChIKey: SBONVHODRGQAHV-FWTNCLOUSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 467.63, ALogP 4.22, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OCc2ccccn2)cc1
InChIKey: CFBCSWPEJOEMIS-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.46, ALogP 2.28, HBA 7, HBD 1, PSA 110.06, QED 0.7
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WBNOICUDTXIEJB-WRIZEAHVSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagged CyclinA expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 483.48, ALogP 0.01, HBA 10, HBD 6, PSA 162.1, QED 0.19
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Nc1ccc(Oc3ccccc3)cc1)n2CCC(C)C
InChIKey: ILLUCZAFFISCTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.62, ALogP 7.1, HBA 5, HBD 1, PSA 59.39, QED 0.27
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-c3nc(N)nc4[nH]cc(C#N)c34)cc2)cc1
InChIKey: GUBLWPFJYWDJRS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.46, ALogP 3.19, HBA 6, HBD 3, PSA 137.55, QED 0.48
Compound (SMILES): Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: BYBYAQSZISPRRE-JEBHESKQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 516.65, ALogP 6.66, HBA 4, HBD 2, PSA 82.16, QED 0.24
Compound (SMILES): C[N+](C)(C)CCc1ccc2ccoc2c1.O=C[O-]
InChIKey: HDNVTBACNFAKKQ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 204.29, ALogP 2.68, HBA 1, HBD 0, PSA 13.14, QED 0.7
Compound (SMILES): CC(C)Nc1nc(Nc2ccc3c(c2)NC(=O)COC3(C)C)nc2ccoc12
InChIKey: LERWNVIGOIELLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human Ramos B cells assessed as decrease in intracellular calcium flux measured for 3.5 mins by calcium-5 dye based FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.44, ALogP 3.99, HBA 7, HBD 3, PSA 101.31, QED 0.63
Compound (SMILES): Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1Cc1ccccc1)O2
InChIKey: SQPDBQGHMSONLQ-CZSFLALXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 0.501 nM (pChEMBL 9.300000190734863)
Descriptors: MW 442.6, ALogP 4.1, HBA 4, HBD 1, PSA 35.94, QED 0.77
Compound (SMILES): C=CC(=O)N1C[C@@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C
InChIKey: CBRJPFGIXUFMTM-QWRGUYRKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO with a top concentration of 600 μM. The test compound plate also contained positive control wells containing a known inhibitor to define 100% inhibition and negative control wells containing DMSO to define no inhibition. The compound plates were diluted 1 to 60 resulting in a top final assay compound concentration of 10 μM and a 2% DMSO concentration.Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 4 μM ATP and 1 μM peptide substrate. The JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition 1 nM JAK3 enzyme and were incubated at room temperature 75 minutes for JAK3. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4. The assay plates were placed on a Caliper Life Science Lab Chip 3000 (LC3000) instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 285.35, ALogP 1.94, HBA 4, HBD 2, PSA 73.91, QED 0.85
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc2ccccc2c1
InChIKey: GDOGDBXKIOVXLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 480.03, ALogP 5.43, HBA 3, HBD 2, PSA 65.2, QED 0.35
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: PDJLHUHTIYCYTA-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 283.34, ALogP 1.97, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): Cc1ncsc1CNc1cnn(C)c(=O)c1Cl
InChIKey: NDOVIHKYUAOIFV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.75, ALogP 1.81, HBA 6, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: PZSBTAXVTQZJQR-ZMHPAJMFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 7 in presence of beta-cyclodextrin by luminescence spectrophotometry
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 665.47, ALogP 2.4, HBA 6, HBD 5, PSA 114.29, QED 0.12
Compound (SMILES): CC[C@]1(C(=O)NO)CCC[C@H]1N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: HSFNYQQMBCDKTR-RSXGOPAZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 497.62, ALogP 4.2, HBA 6, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): O=C(C(O)c1ccccc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIKey: RPAIJIZXSLTFHR-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in rat adipocytes assessed as reduction in lipolysis by measuring glycerol concentration incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 424.18
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(F)c5)CC4)cc3)c12
InChIKey: DEMGLABBZSLUOH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 23.78 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.45, ALogP 4.45, HBA 4, HBD 4, PSA 112.9, QED 0.34
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1CCc2cc(C(F)(F)F)ccc2C1
InChIKey: INXLAFURNOCTSJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 518.49, ALogP 5.37, HBA 5, HBD 0, PSA 58.56, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(C(=O)N[C@@H](C)c3ccccc3)c2CN2CCC(N3CCCCC3)CC2)cc1
InChIKey: FXMKMRMIBJSDFK-MHZLTWQESA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 546.76, ALogP 7.15, HBA 4, HBD 1, PSA 48.47, QED 0.27
Compound (SMILES): Cc1cnc2c(S)cccc2c1
InChIKey: VALHNLZUZSNADP-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 175.26, ALogP 2.83, HBA 2, HBD 1, PSA 12.89, QED 0.61
Compound (SMILES): CC[C@H]1[C@@H](O)[C@H](C)C(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: SHAOFUWVZYWFRX-HJIKLVIJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 278.74, ALogP 2.33, HBA 3, HBD 1, PSA 64.33, QED 0.9
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: IHIAVNZNBQIAMH-FVMQRRFMSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1042.39
Compound (SMILES): CN1C=CC(C2OC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: UVTRMYKFOQILHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX-2 in rat peritoneal macrophages assessed as reduction in PGE2 production using radiolabelled-arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 387.38, ALogP 2.49, HBA 5, HBD 1, PSA 75.87, QED 0.86
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4ncnc5ccccc45)C[C@@H]3C2)c1
InChIKey: YWGPKWQBLJWLLK-HDICACEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 1685 nM (pChEMBL 5.769999980926514)
Descriptors: MW 425.5, ALogP 2.73, HBA 7, HBD 0, PSA 80.04, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CN3CCC2CC3)c2ccc(C#N)cc2)cc1
InChIKey: NGEPOLPMLVNHHR-JOCHJYFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.55, ALogP 2.27, HBA 5, HBD 1, PSA 93.51, QED 0.75
Compound (SMILES): CC1CCN(CCCc2ccc(C(C)(C)C)cc2)CC1
InChIKey: MCZPKBDABMWKID-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]-ditolylguanidine from recombinant rat sigma 2 receptor expressed in rat PC12 cell membranes after 90 mins in presence of sigma 1 receptor blocker (+)-SKF-10047 by scintillation counting method
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 273.46, ALogP 4.65, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Nc1nc(-c2ccccc2)cn2cc(-c3ccco3)nc12
InChIKey: ABBVFVXUAZLZGA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 276.3, ALogP 3.24, HBA 5, HBD 1, PSA 69.35, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3cccc([N+](=O)[O-])c3)cc1)C2.[Br-]
InChIKey: IAVZGCGSQKGMLN-ZIOFAICLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 417.44, ALogP 3.77, HBA 5, HBD 0, PSA 82.55, QED 0.26
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCCC2c2ccccc2)c1
InChIKey: OYMPEFYJMLRGHQ-SEYXRHQNSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 377.44, ALogP 3.03, HBA 3, HBD 2, PSA 92.5, QED 0.78
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N5CCCC5)n4)CCC3)cc2)cn1
InChIKey: VTZQEYGSKCJWEJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 362.44, ALogP 3.18, HBA 7, HBD 1, PSA 93.96, QED 0.76
Compound (SMILES): CCCCCc1c(C)nc(N)nc1NCCCC
InChIKey: JTWKEJAOFCVRKH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 250.39, ALogP 3.31, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(F)cc1
InChIKey: YZNSDAZKIRGCPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Th17 cells assessed as inhibition of IL17A production
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 556.95, ALogP 6.06, HBA 6, HBD 1, PSA 73.06, QED 0.26
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C/C=C\CN(C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DCCIIPBSVUGUTP-FPCWHXEGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at human APJ receptor expressed in HEK293 cells assessed as dissociation of Galphai1 from Gbetagamma subunit after 5 mins by BRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1496.74
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4cccnc4F)C3)c(N)c2c1C
InChIKey: NOUNEXHFFXFPGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 372.43, ALogP 2.04, HBA 7, HBD 2, PSA 97.03, QED 0.68
Compound (SMILES): COC(=O)CCN1CCN(c2ccc3c(c2)[C@@H]2CCN(C(=O)OCc4ccccc4)[C@@H]3C2)CC1
InChIKey: PHGJROQVEBZGTP-PXDATVDWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 463.58, ALogP 3.94, HBA 6, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: SLTIVHHKAXKEFU-ILBGXUMGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 570.67, ALogP 3.53, HBA 8, HBD 3, PSA 147.16, QED 0.29
Compound (SMILES): Oc1ccc(-c2cc3c(Cl)c(O)c(Cl)c(O)c3[se]2)cc1
InChIKey: ZEALFPKSZBYHID-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.08
Compound (SMILES): CCc1cc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: KGGLIYIAYDNQKO-MRXNPFEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.47, ALogP 2.44, HBA 8, HBD 1, PSA 123.2, QED 0.65
Compound (SMILES): C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccc(S(C)(=O)=O)cc1
InChIKey: DDTXJCHBNPVFCG-JXFKEZNVSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide as substrate preincubated for 10 mins followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.57, ALogP 3.46, HBA 6, HBD 1, PSA 102.01, QED 0.45
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3Cl)ccc12
InChIKey: GHYXNSKTLBEYFW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.86, ALogP 5.07, HBA 4, HBD 1, PSA 68.01, QED 0.52
Compound (SMILES): Cc1cccc(CN2CCn3cc(-c4nc(Nc5ccnn5C)ncc4C)cc3C2=O)n1
InChIKey: KZNKCUQAIPNSJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.5, ALogP 3.09, HBA 8, HBD 1, PSA 93.76, QED 0.53
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)CC1
InChIKey: NHTBEIFBWSUCGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as suppression of CD69 expression incubated for 60 mins
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 484.49, ALogP 3.07, HBA 8, HBD 1, PSA 97.58, QED 0.48
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: XQFOPSURNDIXFL-OAHLLOKOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.42, ALogP 1.79, HBA 8, HBD 1, PSA 123.2, QED 0.7
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1Cl)[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIKey: XZEHAYWUDDAMKC-YDALLXLXSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 399.84, ALogP 1.33, HBA 6, HBD 3, PSA 108.88, QED 0.57
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: OSGIEBKVHBEXHN-DRTMTWGASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 888.04, ALogP 1.89, HBA 8, HBD 10, PSA 280.96, QED 0.04
Compound (SMILES): CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H]2CC(=O)NCc1cccc2ccccc12
InChIKey: AKAGJIKOKUUPPN-XZJHWRHTSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1-mediated glucose uptake in human A549 cells assessed as reduction in ATP synthesis up to 30 mins in presence of mitochondrial function blocker antimycin A
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 671.79, ALogP 5.25, HBA 8, HBD 1, PSA 123.71, QED 0.27
Compound (SMILES): C=CC(=O)NCc1cccc(Cn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)c1
InChIKey: BTTBOQKKUYVCIR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 573.14, ALogP 5.5, HBA 7, HBD 2, PSA 92.15, QED 0.15
Compound (SMILES): Nc1nc(N)c(Cl)c(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc[nH]n2)C2CC2)n1
InChIKey: DFVUHSDKNGVARV-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.31, ALogP 2.93, HBA 9, HBD 4, PSA 153.42, QED 0.36
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCCN(C)C
InChIKey: JQZYUQKJNFOBTE-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.61, ALogP 3.26, HBA 4, HBD 1, PSA 38.82, QED 0.68
Compound (SMILES): Cc1c(-c2nnc(-c3cnn(-c4ccccc4)c3C)c3nocc23)cnn1-c1ccccc1
InChIKey: OKSHVLRZKYTEIZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 433.48, ALogP 4.94, HBA 8, HBD 0, PSA 87.45, QED 0.39
Compound (SMILES): FC1(F)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: AWKOHKZMMSJRFV-IZLXSDGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 496.69, ALogP 5.67, HBA 4, HBD 2, PSA 40.19, QED 0.42
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCCC2Cl
InChIKey: PEIASVYGZCGDSL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 444, ALogP 3.6, HBA 7, HBD 0, PSA 54.26, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCC(CC(O)c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: NEGPECKYOMCCBM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition after 2 hrs by HTRF assay
Measurement: IC50 = 3127 nM (pChEMBL 5.5)
Descriptors: MW 394.47, ALogP 2.45, HBA 6, HBD 2, PSA 95.42, QED 0.78
Compound (SMILES): CC(=O)NC(C)c1ccc2sc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)nc2c1
InChIKey: NSYATMNGKSZADV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.57, ALogP 6.14, HBA 6, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZUJZDYCGJDKQJV-GNDHHEKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 950.11, ALogP -1.11, HBA 10, HBD 10, PSA 297.35, QED 0.06
Compound (SMILES): O=c1c(NCc2ccccn2)c(-c2ccc(N3CCOCC3)cc2)c1=O
InChIKey: PPDXHFIWMLVDEJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells by whole-cell manual patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.39, ALogP 1.79, HBA 6, HBD 1, PSA 71.53, QED 0.71
Compound (SMILES): CCc1onc(-c2ccc(Cl)cc2)c1COc1ccc(CCC(=O)O)c(C)c1C
InChIKey: IXBJBGLRQLYJSL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.9, ALogP 5.77, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): COc1ccccc1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: GLIXAUXHNMOWDS-UNMCSNQZSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.55, ALogP 4.27, HBA 6, HBD 2, PSA 78.05, QED 0.49
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: AILWKUPNVCRESD-HAFNJXNGSA-N
Target: Dedicator of cytokinesis protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92608
Assay: Inhibition of DOCK2 (unknown origin) GEF activity
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 2176.57
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: PLAFFYZSFZCCNM-OJWOGGGRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: The antioxidant activity of the synthesized benzofuran amidated derivative is evaluated by DPPH free radical scavenging experiment.: 12.1 Preparation of Reagents and Standard Solutions(1) Preparation of DPPH solution: accurately weigh the appropriate amount of DPPH, add MeOH and perform ultrasonic dissolution to prepare 10 mM stock solution, and store at −20° C. Dilute to 0.1 mM with MeOH before the experiment and store in the dark;(2) Preparation of the test drug: accurately weigh the appropriate amount of the test drug, dissolve it in MeOH to prepare a 10 m stock solution, and store at −20° C. in the dark. Use MeOH to dilute to different concentrations (0-100 mM) before the experiment.12.2 Steps(1) Add 100 μL of different concentrations of the sample solution to be tested onto a 96-well plate, add 100 μL of 0.1 mM DPPH, and use the same volume of MeOH as a blank control and Quercetin as a positive control; After shaking for 1 min at 37° C. on a microplate reader, place it in the dark for 30 min, and set up 3 replicate wells in parallel.(2) The absorbance is recorded with a microplate reader at a wavelength of 517 nm. Data processing: Data is processed by using Excel analysis and half-inhibitory concentration (IC50) is calculated by using GraphPad Prism 6.0.2.(3) As shown in Table 2, most of the aryl benzofuran derivatives have obvious antioxidant effects, and based on their structure it can be inferred that the phenolic hydroxy groups have an important influence on their ability to scavenge free radicals.
Measurement: IC50 = 47250 nM (pChEMBL 4.329999923706055)
Descriptors: MW 489.48, ALogP 3.84, HBA 8, HBD 5, PSA 149.46, QED 0.15
Compound (SMILES): CCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2cccc(C)c21
InChIKey: QUVSIOQKUJUWBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 406.9 nM (pChEMBL 6.389999866485596)
Descriptors: MW 331.42, ALogP 1.8, HBA 5, HBD 1, PSA 73.1, QED 0.93
Compound (SMILES): O=C1CCc2cc3cc(c2N1)OCCCCO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: CWLCSZMPZYMVMY-IRXDYDNUSA-N
Target: Zinc finger and BTB domain-containing protein 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05516
Assay: Inhibition of GAL4 DNA binding domain fused PLZF BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.97, ALogP 3.14, HBA 9, HBD 3, PSA 113.25, QED 0.47
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OCC(C)(C)O)c1
InChIKey: GFXRLPSLUXFFQT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.54, ALogP 4.03, HBA 7, HBD 2, PSA 106.86, QED 0.45
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCC(c3ccccc3)CC2)c1
InChIKey: WDJAWISJNZICTM-KTKRTIGZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 377.44, ALogP 2.69, HBA 3, HBD 2, PSA 92.5, QED 0.78
Compound (SMILES): CCC(=O)Nc1ccc(OC)c(Nc2cc(-c3cnc(SC)[nH]3)ccn2)c1
InChIKey: WTNGOBFGOVXAFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 1767 nM (pChEMBL 5.75)
Descriptors: MW 383.48, ALogP 4.29, HBA 6, HBD 3, PSA 91.93, QED 0.53
Compound (SMILES): COc1ccccc1CNC[C@@H]1C[C@H]1c1cc(F)ccc1OC.Cl
InChIKey: KNTRIIJGIFKPED-KUARMEPBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(F)cc2)c1
InChIKey: KCBOHEHMSVXCST-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 309.32, ALogP 2.12, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): C#CC[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QCPJTEUURKCRNT-BHIFYINESA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 455.5, ALogP 2.03, HBA 4, HBD 4, PSA 135.51, QED 0.29
Compound (SMILES): O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCC[C@@H](O)C4)s3)cc12
InChIKey: VUWDOEHVLVUCCY-GFCCVEGCSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of AICARFT in human NCI-H460 cells assessed as increase in ZMP levels using low folate media after 16 hrs by LC-MS method
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 423.49, ALogP 2.49, HBA 6, HBD 3, PSA 102.5, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1
InChIKey: AJXWCTVGYPEXMG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V559D/V654A double mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 246.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 508.55, ALogP 3.79, HBA 6, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: YSSWAGJEBJHLNP-WUXKFAKNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 786.91, ALogP 0.76, HBA 7, HBD 8, PSA 244.94, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WQIHSOXKRYCWEW-RMGWGXNZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1681.03
Compound (SMILES): Cc1cncc(-c2cc(Nc3nn(C)cc3C)nc3[nH]cc(C#N)c23)c1
InChIKey: NALYLVDIOYIJLQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 343.39, ALogP 3.59, HBA 6, HBD 2, PSA 95.21, QED 0.59
Compound (SMILES): Fc1cccc2[nH]cc(Cc3c[nH]c4cccc(F)c34)c12
InChIKey: CBEURMZFFRNCJY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 282.29, ALogP 4.52, HBA 0, HBD 2, PSA 31.58, QED 0.54
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIKey: MDFBVGXNRBSHEJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.49, ALogP 3.74, HBA 5, HBD 4, PSA 97.64, QED 0.37
Compound (SMILES): Cc1cc(S)c2ncccc2c1
InChIKey: IQQAHBLSCRCHCB-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 175.26, ALogP 2.83, HBA 2, HBD 1, PSA 12.89, QED 0.61
Compound (SMILES): CC[C@@H]1C(=O)N(c2ccc(C#N)c(Cl)c2)[C@@H](C)[C@H]1O
InChIKey: MQPXRIWINZNRBY-LJUAHTATSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 278.74, ALogP 2.33, HBA 3, HBD 1, PSA 64.33, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: PCXWJDDQHZSZOQ-LXFOYQACSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 697.91, ALogP 4.51, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): COc1cc(CC(C)(C)O)ccc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C
InChIKey: LFSYIVGWHPEVBP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 465.59, ALogP 4.32, HBA 5, HBD 2, PSA 79.23, QED 0.57
Compound (SMILES): Cc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-]
InChIKey: BHTUUDSDKHJFKW-QHGLUPRGSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 332.25, ALogP 0.97, HBA 6, HBD 4, PSA 163.99, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)O1
InChIKey: SHKYAELFWYZOMT-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in IFNgammaX production measured after 1 hr
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 410.87, ALogP 3.03, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): COc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: WHXDDBVDBDKPNZ-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4[nH]c(SC)nc4C)ccn3)cc2)c1
InChIKey: PODJOAYTRKCFAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-His tagged human p38alpha expressed in Escherichia coli assessed as reduction in ATF2 phosphorylation measured after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.6, ALogP 5.85, HBA 6, HBD 4, PSA 111.8, QED 0.23
Compound (SMILES): Cc1ccc(OC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: KQAJBQQIAPTPOU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 4.44 nM (pChEMBL 8.350000381469727)
Descriptors: MW 264.28, ALogP 3.18, HBA 3, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1cccc(=O)[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: YNJMZRBUMATTLE-UYTHQXMGSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of LMP7 in human MOLT4 cell lysate after 1 hr by ELISA
Measurement: IC50 = 44639 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.43, ALogP 0.58, HBA 5, HBD 3, PSA 120.66, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: JGFAPAGLUNJXRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 330.37, ALogP 1.17, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): COc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
InChIKey: YQNPVOBVGNGYHD-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 288.3, ALogP 2.63, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(C)c1O
InChIKey: WWRZTYAWJIMEKC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.38, ALogP 4.95, HBA 4, HBD 2, PSA 57.53, QED 0.65