lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1cc(-c2ccc3cn[nH]c3c2)ccc1=O)c1ccccc1
InChIKey: KTGUINFYHCVGGL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 1763 nM (pChEMBL 5.75)
Descriptors: MW 329.36, ALogP 3.27, HBA 4, HBD 1, PSA 67.75, QED 0.58
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(=O)c2c(OCc3ccccc3Br)cccc2o1
InChIKey: VSWCBVAFSWSBLD-FQEVSTJZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) in HEK293 cells assessed as maximal inhibition of mitoxantrone efflux by fluorescence based flow cytometry
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 536.38, ALogP 4.65, HBA 6, HBD 1, PSA 94.84, QED 0.33
Compound (SMILES): N[C@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-JIHKLPAASA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using full length BAD peptide substrate in presence of ATP at Km concentration
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): Cc1ccc(Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GKZDIYSSZVNWOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 309.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 489.99, ALogP 5.44, HBA 6, HBD 2, PSA 102.9, QED 0.34
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2cc(F)cc(CS(C)(=N)=N)c2)ncc1F
InChIKey: UGRBYBMJRWTFTG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length His-tagged human CDK9/cyclin T1 expressed in baculovirus expression system using biotinylated peptide biotin-Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 421.45, ALogP 5.12, HBA 6, HBD 3, PSA 94.74, QED 0.51
Compound (SMILES): CCNCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1)c1ccc(Cl)cc1
InChIKey: SRTKLJHYHAVNCM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of full length human Akt2 S474D mutant using GRPRTSSFAEGKK as substrate incubated for 40 mins by scintillation counting method
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 470.04, ALogP 3.88, HBA 6, HBD 1, PSA 61.36, QED 0.59
Compound (SMILES): CCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]c(=O)ccc12
InChIKey: KKKDYCFGYYEELB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.42, ALogP 4.44, HBA 4, HBD 3, PSA 96.11, QED 0.48
Compound (SMILES): Nc1nc(NCc2ccccc2)cc2nc(-c3cccc(O)c3)nn12
InChIKey: HMFGCESIFVMSAZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.37, ALogP 2.69, HBA 7, HBD 3, PSA 101.36, QED 0.53
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc3nc(Nc4ccc(-c5nc(N6CCOCC6)nc(N6CCOCC6)n5)cc4)[nH]c3c2)CC1
InChIKey: QUXDVTPBESAXFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 86900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 612.74, ALogP 3, HBA 11, HBD 2, PSA 127.87, QED 0.32
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCO[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
InChIKey: STBVZHYGQWMMTR-DWVGVLABSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV nsp14 extracted from Escherichia coli
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 779.15, ALogP -1.66, HBA 21, HBD 6, PSA 328.37, QED 0.06
Compound (SMILES): C=CC(=O)N[C@H]1CCC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: PJEPTYCBAHFMAA-LSDHHAIUSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human tagged FGFR2 using Y10-Sox as substrate in presence of 250 uM ATP by Omnia kinase method
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 518.4, ALogP 3.95, HBA 8, HBD 2, PSA 107.37, QED 0.46
Compound (SMILES): CC1CC(C)CN(c2ccc(S(=O)(=O)Nc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)cc2)C1
InChIKey: NRUALLVHYWJHHL-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 506.58, ALogP 4.16, HBA 7, HBD 3, PSA 124.01, QED 0.36
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCSc2ccccc2)CC1
InChIKey: KMPDUOAXELDMAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.94, ALogP 4.81, HBA 3, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)c1
InChIKey: KVCVABXBMSCWDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 364.41, ALogP 2.85, HBA 7, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): Oc1ccc(Cc2nnc3sc(Nc4ccccc4)nn23)cc1
InChIKey: LQCXQMQVIZTAEQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu-Tyr as substrate preincubated for 10 mins followed by ATP addition by phosphoenolpyruvate/pyruvate kinase/lactate dehydrogenase coupled radiometric assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.38, ALogP 3.23, HBA 7, HBD 2, PSA 75.34, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCCC23CCCCC3)[C@@H](O)[C@H]1O
InChIKey: LZAGHJBHYHTZRO-SCFUHWHPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 0.83, HBA 9, HBD 3, PSA 122.55, QED 0.71
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3cc(OC)ccc32)nc1N
InChIKey: WSXKURSGXMUFAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.46, ALogP 2.92, HBA 9, HBD 2, PSA 134.41, QED 0.47
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: GMKNUHJUZFKQMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 576.38, ALogP 5.71, HBA 5, HBD 3, PSA 113.6, QED 0.33
Compound (SMILES): CC1=C(C(=O)OCC(C)C)C(c2cccs2)NC(=O)N1
InChIKey: DVTHMOHEARKGGW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 294.38, ALogP 2.58, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): COc1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1Cl
InChIKey: VOPXFPJFORIRBH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 533.01, ALogP 6.1, HBA 7, HBD 1, PSA 86.75, QED 0.29
Compound (SMILES): N#Cc1cn(Cc2ccc(F)cc2)c2ccc(-c3noc(=O)[nH]3)cc12
InChIKey: AHSVFUSOEIPZTR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 334.31, ALogP 3.04, HBA 5, HBD 1, PSA 87.61, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(-c2cc3c(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)on5)cc4)ncnc3[nH]2)cc1
InChIKey: OOFXEYQBLKNGRF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 13520 nM (pChEMBL 4.869999885559082)
Descriptors: MW 522.65, ALogP 7.13, HBA 6, HBD 3, PSA 108.73, QED 0.22
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)C1(O)O
InChIKey: SIHOECBIWVLNDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 194.14, ALogP -0.55, HBA 5, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): O=C(N1CCOCC1)n1cc(-c2ccc3cn[nH]c3c2)ccc1=O
InChIKey: GZTWYYKSORZEEZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 324.34, ALogP 1.69, HBA 5, HBD 1, PSA 80.22, QED 0.74
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\CCO
InChIKey: IQCGBYCPICAJPR-WQZDFCHPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.88, ALogP 3.82, HBA 5, HBD 2, PSA 73.13, QED 0.78
Compound (SMILES): C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: BLONVLGYKLABHO-UONOGXRCSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Omnia Assay Protocol for Potency Assessment Against FGFR 4 Enzyme: A 10× stock solution of FGFR4-WT (PR4380C or P3054), (from Invitrogen, Carlsbad, Calif.) corresponding to method a in Table 10, was prepared as described below. Alternatively, a 10× stock solution of FGFR4-WT (F01-11G), (SignalChem, Richmond, BC) corresponding to method b in Table 10, was prepared as described below. A solution of 1.4×ATP (AS001A) and 5× Tyr-Sox conjugated peptide substrate (KNZ3101) were prepared in 1× kinase reaction buffer consisting of 20 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EGTA, 5 mM P3-glycerophosphate, 5% glycerol (10× stock, KB002A) and 0.2 mM DTT (DS001A). 5 μL of FGFR4 was pipetted into a Corning (#3574) 384-well, white, non-binding surface microtiter plate (Corning, N.Y.), containing a 0.5 μL volume of 100% DMSO. The serially diluted compounds were prepared on a Tecan EVO100. A second addition of 10 μl of Tyr-Sox FGFR4 substrate was added to each well and the kinase reactions were started with the addition of 35 μL of 1.4×ATP. The reactions were monitored every 71 seconds for 240 minutes at λex360/λem485 in a Synergy plate reader from BioTek (Winooski, Vt.). At the conclusion of each assay, progress curves from each well were examined for linear reaction kinetics and fit statistics (R2, 95% confidence interval, absolute sum of squares). Initial velocity (0 minutes to −60 minutes) from each reaction was determined from the slope of a plot of relative fluorescence units vs time (seconds) and then plotted against inhibitor concentration to estimate IC50 from log[Inhibitor] vs Response (Variable Slope model in GraphPad Prism from GraphPad Software (San Diego, Calif.)).
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 503.92, ALogP 2.29, HBA 9, HBD 2, PSA 116.6, QED 0.47
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)O
InChIKey: PPKOZKHGVCZFNB-XNTDXEJSSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1 in rat Brain-like endothelial cells incubated for 15 mins in presence of [14C]lactic acid by scintillation counter assay
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 302.33, ALogP 3.68, HBA 3, HBD 1, PSA 66.02, QED 0.59
Compound (SMILES): COc1cc(C(=O)N2CC(C)OCC2C2CC(O)C2)cc2nc(NCc3cc(Cl)ccn3)oc12
InChIKey: YUDPJXGZMFYHNW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.96, ALogP 3.5, HBA 8, HBD 2, PSA 109.95, QED 0.54
Compound (SMILES): CC1=C(C(=O)SC(C)C)C(c2ccoc2)NC(=O)N1
InChIKey: QONAMLKUBOEKQY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.35, ALogP 2.58, HBA 4, HBD 2, PSA 71.34, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(C(=O)NC1CNC1)C1CCCC1
InChIKey: UUVRPRUYHKMBCC-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 395.3, ALogP 2.22, HBA 3, HBD 4, PSA 82.26, QED 0.62
Compound (SMILES): Cc1nn(-c2ccc(Cl)nn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: XCCLLQQLTMBBNV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 369.65, ALogP 3.67, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: LUTUWNADHLKBGM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 468.56, ALogP 3.47, HBA 9, HBD 2, PSA 109.34, QED 0.44
Compound (SMILES): CCCN1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4I)c(C#N)c(=O)[nH]3)c2O)CC1
InChIKey: VQSMHJINRMYMJX-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to recombinant full length N-terminal GST-tagged human survivin expressed in Escherichia coli BL21 incubated for 1 hr under shaking condition by fluorescence microplate reader assay
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 712.94, ALogP 6.64, HBA 5, HBD 2, PSA 100.43, QED 0.27
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@@H]1C(=O)NC[C@H]1c1ccc(Cl)cc1F
InChIKey: RCAFTMBACDZFOP-ZFWWWQNUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 365.77, ALogP 3.02, HBA 2, HBD 3, PSA 70.23, QED 0.78
Compound (SMILES): CCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(=O)N1CCOCC1
InChIKey: WWUHRAHHBCTRRW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 16780 nM (pChEMBL 4.78000020980835)
Descriptors: MW 523.66, ALogP 4.41, HBA 7, HBD 2, PSA 117.28, QED 0.34
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1nc2ccccc2s1
InChIKey: NWXKGGNFDDOYOU-MDWZMJQESA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of transport activity of human GLUT1 expressed in hexose transporter deficient VW4000fgy1 yeast cells assessed as reduction in transporter-mediated [14C]-hexose uptake into cells measured after 10 mins by scintillation counting method
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 385.43, ALogP 3.56, HBA 7, HBD 1, PSA 92.51, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Sc4cccc(OC)c4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: LUBGLONMMPIKIO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 513.55, ALogP 4.36, HBA 8, HBD 2, PSA 140.63, QED 0.26
Compound (SMILES): C=CC(=O)NC1CCC(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)CC1
InChIKey: IQMPZJYDZWUWHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 531.75, ALogP 4.98, HBA 8, HBD 2, PSA 100.36, QED 0.37
Compound (SMILES): Cc1occc(=O)c1OCCN1CCN(C(=O)C(Cl)Cl)CC1
InChIKey: UESGWRAPLACRCW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.21, ALogP 1.27, HBA 5, HBD 0, PSA 62.99, QED 0.75
Compound (SMILES): O=c1[nH]nc(-c2ccc(C3CC3)c(C(F)(F)F)c2)o1
InChIKey: NHYRDZBYWMXBAW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 270.21, ALogP 2.93, HBA 3, HBD 1, PSA 58.89, QED 0.91
Compound (SMILES): C[C@@H]1CC2NCC3c4cccc(=O)n4CC2C31
InChIKey: XJHYAVIQMMKYJG-MTXFGMJDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR by Cheng-Prusoff equation analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 230.31, ALogP 1.19, HBA 3, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC(=C\c5ccccc5F)/C(=N\NC(N)=O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: HUCRJWZSRWOSAE-VJBHEIEKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 621.88, ALogP 8.24, HBA 4, HBD 3, PSA 96.94, QED 0.3
Compound (SMILES): COC(=O)c1cc(OC[C@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])ccc1OCCCCOS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: YWYSDBLMGGWVGO-CSIATVMVSA-K
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG expressed in CHO cells at -80 mV holding potential by automated patch clamp method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 554.53, ALogP -0.16, HBA 13, HBD 3, PSA 235.56, QED 0.14
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc(Br)cc1)S/C(N)=N\N=C1/C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIKey: ZBXOOLOZEMSYBN-MFOXLFKDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent-based assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 613.93, ALogP 5.39, HBA 8, HBD 2, PSA 121.74, QED 0.17
Compound (SMILES): Br.CN(CCCON1C(N)=NC(N)=NC1(C)C)c1ccc(Cl)cc1
InChIKey: NKZJGXCVFZCLDB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substrate by spectrophotometric analysis
Measurement: Ki = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 338.84, ALogP 1.78, HBA 7, HBD 2, PSA 92.47, QED 0.77
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Oc3cccc4oc(=O)n(Cc5ccccc5)c34)cccc12
InChIKey: WFIOFIJTSQNZND-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide overproduction incubated for 24 hrs by Griess assay
Measurement: IC50 = 16430 nM (pChEMBL 4.78000020980835)
Descriptors: MW 474.54, ALogP 4.63, HBA 7, HBD 0, PSA 81.75, QED 0.33
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccncc6)ccnc5[nH]4)c3n2)c1)C1CCCCC1
InChIKey: WOKPNAGVNBXHHR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 515.58, ALogP 5.54, HBA 7, HBD 3, PSA 138.02, QED 0.27
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)N2CCc3c2cccc3N(CC(=O)NS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2OC)c1
InChIKey: GGMVLKKFNMHSQH-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 848.98, ALogP 4.33, HBA 12, HBD 2, PSA 194.79, QED 0.15
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](N)C4)nc32)cc1
InChIKey: OSHLPUOBFBCDRP-QWRGUYRKSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to wild-type human partial length ERK3 (M1 to P413 residues) expressed in bacterial expression system by kinomescan method
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.38, ALogP 1.51, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCC(C)C2)n1
InChIKey: QSGQYRLKAVRIDE-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.46, ALogP 1.88, HBA 5, HBD 2, PSA 107.63, QED 0.64
Compound (SMILES): O=C(NC1CCN(c2ncnc3[nH]ncc23)CC1)c1ccc(F)cc1
InChIKey: JSCAJLCINPCOAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 340.36, ALogP 1.89, HBA 5, HBD 2, PSA 86.8, QED 0.76
Compound (SMILES): O=C(c1ccccc1Cl)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: BMUOJSNRLZUWAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 356.82, ALogP 2.72, HBA 5, HBD 2, PSA 86.8, QED 0.75
Compound (SMILES): CC(O)c1nccn1CCCc1ccc(-c2ccccc2)cc1
InChIKey: WBKYXOOBKLUJFE-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by Fluorescence plate reader analysis
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 306.41, ALogP 4.24, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): O=S(=O)(/C=C/c1ncccc1Cl)c1ccccc1Cl
InChIKey: IQHALPOQOOPKOK-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.86
Compound (SMILES): C/C(=C\CC(F)(F)P(=O)(N[C@@H](C)C(=O)OC(C)(C)C)Oc1ccccc1)CO
InChIKey: SVNXVFMFYNGNIB-BRUKFHTCSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as increase in CD69/CD25 level incubated for overnight by flow cytometric analysis
Measurement: EC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 419.41, ALogP 4.5, HBA 5, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): COc1ccc([C@H]2CNC(=O)[C@@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: KHWQLQMKSMNUBQ-HZPDHXFCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 359.81, ALogP 2.75, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(C(=O)NCC(O)CO)cc4)cc23)c1F
InChIKey: DFLAUZQTMHLJTJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 573.58, ALogP 2.37, HBA 8, HBD 5, PSA 174.37, QED 0.17
Compound (SMILES): c1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccs6)cccc5[nH]4)c3c2)c1
InChIKey: NXZXAVYRNORZOB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 394.46, ALogP 5.29, HBA 5, HBD 2, PSA 83.14, QED 0.43
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1csc2ccccc12
InChIKey: VJVSHSVLEVBQER-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 441.58, ALogP 4.03, HBA 6, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): NC(=O)c1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: VTABUZXCILJXEW-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 278.28, ALogP 1.37, HBA 5, HBD 2, PSA 101.96, QED 0.58
Compound (SMILES): Cc1nc(C)c(-c2cc(C(C)(C)c3ccccc3)[nH]n2)s1
InChIKey: FAEGQXWWILYIST-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 297.43, ALogP 4.48, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C(C)(C)C)c6)cc45)cc23)c1
InChIKey: ZQSZZKZNYSJZPR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 590.71, ALogP 6.93, HBA 6, HBD 4, PSA 114.62, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(C)=O
InChIKey: VQNREWIPYBRMGW-JGCIYAISSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 4101.62
Compound (SMILES): C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)cc(C(F)(F)F)c1C#N
InChIKey: IQPHSELWDGHVKK-WZCNTCIQSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of 10 nM recombinant human N-terminal His-tagged KHKC expressed in Escherichia coli BL21 (DE3) using fructose as substrate preincubated for 30 mins followed by ATP addition and measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 382.34, ALogP 1.31, HBA 6, HBD 2, PSA 100.69, QED 0.81
Compound (SMILES): Cc1ccc2occ(C(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c2c1
InChIKey: NOZXTWSXCFNMEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 376.46, ALogP 3.5, HBA 4, HBD 1, PSA 62.55, QED 0.76
Compound (SMILES): COc1cc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)nc2ccccc12
InChIKey: GAAFXVBYENZECG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 4.17, HBA 4, HBD 1, PSA 54.46, QED 0.7
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCCNC(=O)OC(C)(C)C
InChIKey: GKBNCHFXERWSCQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at full length human STING expressed in HEK293T cotransfected with pISRE-luc and cGAS incubated for 24 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.6, ALogP 3.23, HBA 9, HBD 3, PSA 155.39, QED 0.35
Compound (SMILES): O=C(O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12
InChIKey: FOKTYDOFGDMPCB-JTQLQIEISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.83, ALogP 3.14, HBA 5, HBD 4, PSA 102.93, QED 0.56
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCOc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIKey: JMVIDMZVTXZHKA-WKOQKXSESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.58, ALogP 2.8, HBA 7, HBD 1, PSA 90.9, QED 0.54
Compound (SMILES): CN1CCN(c2nc(Oc3ccc4ccc(=O)[nH]c4c3)c3sccc3n2)CC1
InChIKey: IMLUDUVCOKIUOI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.47, ALogP 3.08, HBA 7, HBD 1, PSA 74.35, QED 0.58
Compound (SMILES): COc1cccc2cc[n+](-c3ccc(I)cc3)cc12.[Br-]
InChIKey: SPPJEOARNDZWND-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 362.19, ALogP 3.73, HBA 1, HBD 0, PSA 13.11, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC[C@H](C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: CCGMCVDHWFZTLR-HNNXBMFYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 2.31, HBA 6, HBD 2, PSA 108.28, QED 0.47
Compound (SMILES): CCc1cc(Nc2ncc(C(=O)NC)c(N[C@H](CO)c3ccccc3)n2)ccc1C#N
InChIKey: YBPNMUVFLXIRNQ-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.49, ALogP 3.16, HBA 7, HBD 4, PSA 122.96, QED 0.44
Compound (SMILES): Cc1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1
InChIKey: VAIFGEIBHZRESL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 539.66, ALogP 6.95, HBA 7, HBD 2, PSA 110.01, QED 0.23
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(F)ccc32)cc1
InChIKey: CHHFXKLWJHNWMA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 5192 nM (pChEMBL 5.289999961853027)
Descriptors: MW 390.28
Compound (SMILES): NC(=O)C(SCc1cccc(C(=O)O)c1)C1CCCC1
InChIKey: GESQDTHRRHMMQM-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 293.39, ALogP 2.66, HBA 3, HBD 2, PSA 80.39, QED 0.84
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCc1cccc(C(F)(F)F)c1
InChIKey: AEKUNRIMLKKHCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 417.44, ALogP 4.05, HBA 6, HBD 2, PSA 77.99, QED 0.65
Compound (SMILES): COc1ccc(C2N=C(C(N)=O)c3ncn(-c4ccc(F)cc4)c3N2)cc1OC
InChIKey: AOWZBQWLYJFXSG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using Tyrosine 4 peptide and ATP as substrate incubated for 1 hr by Z'-lyte kinase assay based UV-VIS spectrophotometric method
Measurement: IC50 = 617.33 nM (pChEMBL 6.210000038146973)
Descriptors: MW 395.39, ALogP 2.43, HBA 7, HBD 2, PSA 103.76, QED 0.69
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3cccc(-c4ccn(C)n4)c3)cc21
InChIKey: RHBIYXQVXUDDKU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 389.46, ALogP 3.43, HBA 4, HBD 2, PSA 79.26, QED 0.72
Compound (SMILES): CC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(NC(=O)c3cccnc3)cc2C12CCOCC2
InChIKey: NXVJXSYQDOMGPN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 481.55, ALogP 4.12, HBA 5, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): CC(C)COc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]c(=O)ccc12
InChIKey: AHDCBXRXRORXNA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 434.42, ALogP 4.3, HBA 4, HBD 3, PSA 96.11, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)cc1OC
InChIKey: GEBDTLNMVKZFRC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 440.5, ALogP 4.03, HBA 6, HBD 4, PSA 125.57, QED 0.2
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)c2)c1
InChIKey: DVBVTLSGIJKYED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 557.65, ALogP 5.73, HBA 6, HBD 3, PSA 109, QED 0.18
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)CC1
InChIKey: CKPQSSPVMWMOKG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 492.63, ALogP 4.52, HBA 6, HBD 2, PSA 79.97, QED 0.38
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/OCCO/N=C/c3ccc(O)c(O)c3)ccc21
InChIKey: OOOXOSSUALIGRD-RYQLWAFASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin) using biotin-KVEKIGEGTYGVVYK as substrate by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 417.47, ALogP 4.63, HBA 7, HBD 2, PSA 88.57, QED 0.19
Compound (SMILES): COc1cc(OC)c2c(N3CCS(=O)(=O)CC3)nc(-c3cc(C)c(OCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: DCUBSXWKGMDTPD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 544.63, ALogP 2.83, HBA 10, HBD 2, PSA 140.18, QED 0.23
Compound (SMILES): CCN1CCC(c2ncc(-c3cnc(N)c(OCc4ccncc4)c3)s2)CC1
InChIKey: TXTGAMLGBOIHAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Inhibition of human KHS using MBP as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 395.53, ALogP 3.96, HBA 7, HBD 1, PSA 77.16, QED 0.68
Compound (SMILES): COc1cc(Nc2ccc(F)c3[nH]c(C(=O)O)cc23)ccc1F
InChIKey: BUOCKZWWIHNYOU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 318.28, ALogP 3.9, HBA 3, HBD 3, PSA 74.35, QED 0.68
Compound (SMILES): O=C(CNc1ccc(F)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: IFLNICWDLGQSNW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.44, ALogP 5.15, HBA 4, HBD 2, PSA 54.02, QED 0.51
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2cccc(OC)c2)sc2c1C(C)CCC2
InChIKey: CAJLJVVOBCOMEU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.56, ALogP 5.18, HBA 5, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(Cc2ccc(OCCN)cc2C)cc1
InChIKey: VHKUOZKDLFPGBU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293T cells assessed as induction of cAMP production by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.88, HBA 3, HBD 2, PSA 64.35, QED 0.86
Compound (SMILES): COc1cc(C(=O)N2CCC(O)C(C)C2)cc2nc(NCc3cc(Cl)ccc3O)oc12
InChIKey: NWVVCEFOHSRKBI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.9, ALogP 3.65, HBA 7, HBD 3, PSA 108.06, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncc(Cl)cc34)cs2)c1
InChIKey: MOZODPRUGMSXPY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.96, ALogP 3.89, HBA 6, HBD 3, PSA 116.84, QED 0.4