lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4ncc5cc(F)ccc5n4)C[C@@H]3C2)c1
InChIKey: KUZXTHIMFZRVFG-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 443.49, ALogP 2.87, HBA 7, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1CCOCC1
InChIKey: HWKJCSMRNQOSCH-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 307.44, ALogP 1.84, HBA 6, HBD 2, PSA 76.3, QED 0.71
Compound (SMILES): O=C1COC(c2ccc(/N=N/c3cccc(F)c3)cc2)=NN1
InChIKey: YOCVPTBXEVSXRB-ISLYRVAYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.28, ALogP 3.05, HBA 5, HBD 1, PSA 75.41, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(CCCN2CCOCC2)cc1
InChIKey: LTUIMMPGVLVHQI-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 261.41, ALogP 3.25, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1cccc2nc(Cn3cnc4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: KADZMZDAUYWFBW-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 PBMC assessed as reduction in anti-human CD28 antibody stimulated IL-6 secretion levels after 72 hrs by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.42, ALogP 2.46, HBA 8, HBD 1, PSA 104.51, QED 0.51
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCc1ccccc1
InChIKey: VQUGRLMYQSQZJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.34, ALogP 2.07, HBA 3, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): CC(C)c1ccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)cc1
InChIKey: UNVYMFHLCWUHKU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC3 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 152.46 nM (pChEMBL 6.820000171661377)
Descriptors: MW 455.58, ALogP 5.34, HBA 7, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): CCCn1c(OC2CCCC2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: SVIXZCUMQSKZPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in HEK293 cells assessed as reduction in CPA-mediated inhibition of forskolin-stimulated cAMP level preincubated for 15 mins followed by CPA treatment for 15 mins and subsequent addition of forskolin measured after 30 mins by HTRF assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 330.43, ALogP 3.51, HBA 5, HBD 1, PSA 72.8, QED 0.91
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1
InChIKey: ICPXGEKHEKFQJV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.9, ALogP 3.21, HBA 7, HBD 2, PSA 81.65, QED 0.73
Compound (SMILES): C1CCc2nc(SSc3nc4c(s3)CCCCC4)sc2CC1
InChIKey: NXLFLCFGMLFSHH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: Ki = 1803 nM (pChEMBL 5.739999771118164)
Descriptors: MW 368.62, ALogP 5.94, HBA 6, HBD 0, PSA 25.78, QED 0.49
Compound (SMILES): CC1=C(CO)Oc2cccc3c2c1cn3S(=O)(=O)c1cccc2ccccc12
InChIKey: ABLVOYQHUWOYMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.45, ALogP 4.15, HBA 5, HBD 1, PSA 68.53, QED 0.57
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccccn4)C3)c(N)c2c1C
InChIKey: GROYXXZGAZWGRU-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 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 354.44, ALogP 1.9, HBA 7, HBD 2, PSA 97.03, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2Cl
InChIKey: UFJJQNQMSPBYPJ-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 = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 444.94, ALogP 4.33, HBA 6, HBD 0, PSA 64.16, QED 0.56
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(SCc3cccnc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: XRGCGXRVQRVBHV-UHFFFAOYSA-M
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor transfected in human 1321N1 cells assessed as inhibition of ADP-activated intracellular calcium mobilization preincubated for 30 mins followed by ADP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 517.59, ALogP 4.72, HBA 8, HBD 3, PSA 139.45, QED 0.17
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIKey: WOCCUVWHKQMVTQ-HKBQPEDESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 649.63, ALogP 6.14, HBA 9, HBD 3, PSA 163.84, QED 0.06
Compound (SMILES): C=CC(=O)N1CCC[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: BYVMQYSLOHLBEZ-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 4 uM ATP by microfluidic assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 285.35, ALogP 1.57, HBA 4, HBD 1, PSA 65.12, QED 0.87
Compound (SMILES): COCCN1CCn2cc(-c3nc(Nc4ccnn4C)ncc3C)cc2C1=O
InChIKey: VTPAVRWGFLUIFO-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.44, ALogP 1.83, HBA 8, HBD 1, PSA 90.1, QED 0.7
Compound (SMILES): Nc1ncnn2c(-c3cccc(N4CCN(C5COC5)CC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIKey: SLMGLWWBAMYYNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 500.61, ALogP 2.71, HBA 10, HBD 1, PSA 98.97, QED 0.45
Compound (SMILES): COc1cccc2c(-c3ccnc(N)n3)c[nH]c12
InChIKey: PPXXYXMSXHLWHA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 240.27, ALogP 2.22, HBA 4, HBD 2, PSA 76.82, QED 0.72
Compound (SMILES): CCCCN1CCCN(Cc2ccccc2)[C@@H](C)C1
InChIKey: GUTQUDZTMHWKRE-INIZCTEOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 260.43, ALogP 3.38, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): NCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: LKCGCOWKCBGIJU-OSUNSFLBSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins before substrate addition
Measurement: Ki = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 262.35, ALogP -1.83, HBA 6, HBD 6, PSA 118.97, QED 0.29
Compound (SMILES): Cc1nn2c(nc(O)c3cccnc32)c1C#N
InChIKey: FIRSAIIBSBCBTF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Inhibition of KDM3B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.21, ALogP 1.16, HBA 6, HBD 1, PSA 87.1, QED 0.62
Compound (SMILES): CC(=O)NC(C)CCc1cnc(-c2ccc(Oc3cccc(OCC4CC4)c3)cc2)o1
InChIKey: FAZFLUNBBZNSLJ-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 420.51, ALogP 5.38, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): COc1cccc(OC)c1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: FCBMSLMKEGUPHE-FPOVZHCZSA-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 522.57, ALogP 4.27, HBA 7, HBD 2, PSA 87.28, QED 0.43
Compound (SMILES): COc1ccc(CCNc2nccc(-c3c[nH]c4ncccc34)n2)cc1OC
InChIKey: QBZJXRZGTAPTRK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 375.43, ALogP 3.69, HBA 6, HBD 2, PSA 84.95, QED 0.51
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(Cl)ccc5s4)C[C@@H]3C2)c1
InChIKey: FTHYBOBONAKUHY-IYBDPMFKSA-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 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 464.98, ALogP 4.05, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@]3(C)CN(c4nc5cc(Cl)ccc5o4)C[C@@]3(C)C2)c1
InChIKey: NVRQWYCSZKIPQC-PLQXJYEYSA-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 = 5988 nM (pChEMBL 5.21999979019165)
Descriptors: MW 476.97, ALogP 4.36, HBA 7, HBD 0, PSA 80.29, QED 0.44
Compound (SMILES): CC(=O)SCC(CCCCc1ccccc1)P(=O)(O)O
InChIKey: BAPUELVGVSGCDR-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 316.36, ALogP 3.23, HBA 3, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): COc1cccc(C(=O)c2c(-c3ccccc3)[nH]c3ccccc3c2=O)c1
InChIKey: UFFCGCBNLVMSAO-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Bodipy-cyclopamine binding to mouse FLAG-tagged Smo expressed in HEK293 cells after 3 hrs by Hoechst staining based fluorescence assay
Measurement: IC50 = 13760 nM (pChEMBL 4.860000133514404)
Descriptors: MW 355.39, ALogP 4.43, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): CC1C=C(c2ccnc(N3CCn4c5c(c(F)c4C3=O)CCCC5)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)cc2)C1=O
InChIKey: YSUUPSXLFWGIAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 652.77, ALogP 4.17, HBA 9, HBD 2, PSA 103.17, QED 0.39
Compound (SMILES): C=CC(=O)N1C[C@@H](C)C[C@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: TVXJKTOQQYIZSA-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 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 285.35, ALogP 1.79, HBA 4, HBD 2, PSA 73.91, QED 0.84
Compound (SMILES): CC(=O)c1ccc(O[C@H]2CN[C@H](C(=O)O)C2)c(C(=O)O)c1
InChIKey: KAZFDFAPKWRBAV-KOLCDFICSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 293.28, ALogP 0.78, HBA 5, HBD 3, PSA 112.93, QED 0.69
Compound (SMILES): O=C1CCc2cc3cc(c2N1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: GHUUAHYHOFNSRK-BCGROGQWSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance spectrometry
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.96, ALogP 2.92, HBA 9, HBD 3, PSA 113.25, QED 0.44
Compound (SMILES): CN1CCC(Cn2nc(Oc3cccc(Cl)c3)c3c(N)ncnc32)CC1
InChIKey: OWAHNIJXSIARTN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.86, ALogP 3.2, HBA 7, HBD 1, PSA 82.09, QED 0.76
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(NC(=O)c4ccc(N(C)CCN(C)C)cc4)n[nH]c3c2)c1F
InChIKey: CGBKLNITKCQKHO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 479.53, ALogP 4.77, HBA 5, HBD 2, PSA 73.49, QED 0.38
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3cnco3)ncn1-2
InChIKey: RJBGLIPDAQINLT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.38, ALogP 3.86, HBA 5, HBD 0, PSA 56.21, QED 0.52
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(CS(C)(=O)=O)ccc1Oc1ccc(F)cc1F
InChIKey: HPRBEXIMLXMSQM-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.48, ALogP 4.07, HBA 6, HBD 0, PSA 74.6, QED 0.54
Compound (SMILES): CCCCCCCCc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: LMMAVMZZODSHEJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]-S1P from human S1P3 receptor expressed in CHO cell membranes
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 303.45, ALogP 4.11, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): COc1ccc(F)cc1C1CC1CNC1CC1.Cl
InChIKey: TULWIYPRYGAHAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 235.3, ALogP 2.69, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: IJVURLAGVRYBGS-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 784.92, ALogP 0.33, HBA 8, HBD 9, PSA 265.17, QED 0.07
Compound (SMILES): CC(=O)N1C[C@@H](C)N(c2cc(F)cc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)[C@@H](C)C1
InChIKey: ZRJKXNSIGPWKSF-HDICACEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.62, ALogP 3.78, HBA 9, HBD 1, PSA 106.81, QED 0.43
Compound (SMILES): O=C(NCCc1nccs1)c1cnc2c(O)cccc2c1
InChIKey: VJCLLYAOFXZPKC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.36, ALogP 2.37, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: POYJJGBBXYWWNI-OAQYLSRUSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.45, ALogP 6.01, HBA 6, HBD 3, PSA 105.24, QED 0.35
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CC4)c23)CC1
InChIKey: ACCWNNFALZQFLO-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 299.42, ALogP 3.12, HBA 4, HBD 2, PSA 56.84, QED 0.91
Compound (SMILES): COc1ccccc1CN(C)CCCN1C(=O)c2ccccc2C1=O
InChIKey: SEOXRGYGGLGOET-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 338.41, ALogP 2.81, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(C=O)cc2)cc1
InChIKey: SPTHBKSVUFKEPI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 295.38, ALogP 3.73, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CSc1nc(NCc2ccccc2)c2ccn(Cc3ccc(F)cc3)c2n1
InChIKey: RENHBYHXMSFCBW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full length N-terminal His6-tagged Fyn expressed in baculovirus infected Sf21 cells using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 378.48, ALogP 4.95, HBA 5, HBD 1, PSA 42.74, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3ccc(Cl)cc3c2=O)c1
InChIKey: SIWWMODURFPENN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): COC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: RJDGJBQHQLDKNJ-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.57, ALogP 5.98, HBA 4, HBD 1, PSA 64.63, QED 0.4
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(F)c([N+](=O)[O-])c1)C(=O)O
InChIKey: SOUDJAGEISDWBV-YMNIQAILSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 336.21, ALogP 0.8, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2c(Cl)ccc(OC)c2Cl)cn1
InChIKey: BDJVVYZTOWDIGH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.75, ALogP 5.89, HBA 6, HBD 2, PSA 85.37, QED 0.39
Compound (SMILES): CN1CCC(COCc2cccnc2)C1
InChIKey: KBEXQZRYHCKIIV-UHFFFAOYSA-N
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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 206.29, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(NC(=O)CBr)cc3)n2)c1
InChIKey: ZWMAQZANWPPLEY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 507.35, ALogP 3.92, HBA 7, HBD 2, PSA 111.03, QED 0.37
Compound (SMILES): Cc1nccnc1NC1=NC[C@@]2(CN3CCC2CC3)O1
InChIKey: CEFNFRDRECRSSF-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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): Cc1cc(Nc2nc(N3CCC(N)CC3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: GTSYNZQUSJHHQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 357.85, ALogP 2.99, HBA 6, HBD 3, PSA 95.75, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: KAOLALHCOGPKHQ-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 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.39, ALogP 1.48, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): O=C1C=CC(=O)C(C2CCCC2)=C1
InChIKey: PJCSMJIVMXDABQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectroscopy
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 176.21, ALogP 1.81, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1CN1CCNCC1
InChIKey: WACSLJSCYBMPMF-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 478.95, ALogP 4.7, HBA 6, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): Cc1cc(=O)oc2cc(OCCN3CCCCC3)ccc12
InChIKey: HXLHJAZHIGHCJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 66430 nM (pChEMBL 4.179999828338623)
Descriptors: MW 287.36, ALogP 2.97, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(CNC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)cn1
InChIKey: MJWLKDRLCVWYAZ-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 476.54, ALogP 4.58, HBA 6, HBD 5, PSA 147.47, QED 0.33
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(Cc2ccccc2)CC1
InChIKey: RYRTVXCXZPFWGO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 363.51, ALogP 3.17, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): N#Cc1cnn2ccc(NC(=O)CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: MBMINXDPXIMQPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 457.37, ALogP 4.05, HBA 6, HBD 1, PSA 76.67, QED 0.6
Compound (SMILES): CC(C)n1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: SGGQLVSCPDXQCB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 426.52, ALogP 4.46, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F)c1cccc(Cl)c1
InChIKey: MJHHCYZQVTXFMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.85, ALogP 4.09, HBA 4, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(C(N)=O)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: DEHOOGQJQMRJJL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.43, ALogP 0.5, HBA 6, HBD 3, PSA 136.28, QED 0.47
Compound (SMILES): c1ccc(Cc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: TTYIQLBORHNPNQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 368.48, ALogP 4.61, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCOc1nc2cc(C(=O)O)ccc2c2cnccc12)C(=O)O
InChIKey: KHRLOELRHBIZOL-VABKMULXSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 713.65, ALogP 0.77, HBA 11, HBD 8, PSA 308.81, QED 0.06
Compound (SMILES): CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5cccc(C(F)(F)F)c5)c4)cnc3c2)cn1
InChIKey: NQRIOYUQXAMKEV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.57, ALogP 5.12, HBA 7, HBD 1, PSA 90.68, QED 0.28
Compound (SMILES): COc1cc(=O)n(C)cc1-c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1
InChIKey: RHNWTJMCFPHSQX-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 400.46, ALogP 3.22, HBA 6, HBD 1, PSA 86.63, QED 0.69
Compound (SMILES): CC1(C)CCc2sc(NC(=S)NC(=O)c3ccccc3)c(C(=O)O)c2C1
InChIKey: NZZNWVHVNDSNKZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in Mg buffer after 2 hrs by flow cytometry
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 388.51, ALogP 4.09, HBA 4, HBD 3, PSA 78.43, QED 0.69
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)nn1
InChIKey: CDZBTYDPRJJUHI-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 435.98, ALogP 3.02, HBA 6, HBD 0, PSA 69.64, QED 0.73
Compound (SMILES): CCOc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: LFWYTNFEDRUBES-JPYJTQIMSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.53, ALogP 3.21, HBA 7, HBD 3, PSA 120.56, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)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: ALIJUTVMFDPNGQ-IFLLZMBLSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1070.4
Compound (SMILES): CCCC[S@@+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: LCYAYKSMOVLVRL-HHHXNRCGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: In Vitro Assay: Each compound for inhibiting enzymatic activity of recombinant 15-PGDH in an in vitro assay.
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 412.61, ALogP 6.18, HBA 5, HBD 1, PSA 61.97, QED 0.38
Compound (SMILES): Cl.NC1=NC2(CCCC2)N(OCCCCOc2cccc(C(=O)/C=C/c3ccccc3)c2)C(N)=N1
InChIKey: UZCIXRABRXZDCG-IERUDJENSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 30 mins by DTNB reduction assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 461.57, ALogP 3.89, HBA 8, HBD 2, PSA 115.53, QED 0.32
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccc(F)cc5)ncnc43)C2)n1
InChIKey: NSEKTECTEUZVNV-HDICACEKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 431.48, ALogP 3.41, HBA 7, HBD 2, PSA 97.62, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MZCJQCUNQFZSCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 464.59, ALogP 2.68, HBA 5, HBD 2, PSA 95.74, QED 0.56
Compound (SMILES): O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2cc(F)ccc2c1-c1cccc(F)c1
InChIKey: NIFIYHDIVJVLJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5a expressed in CHO cells assessed as reduction in DHPG-induced cytosolic Ca2+ influx after 10 to 20 mins by fluo-4/AM-dye based fluorometric analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 450.29, ALogP 6.32, HBA 3, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): CCCCNc1nc(N)nc(C)c1C
InChIKey: NDPHLXRLJFNHMY-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 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 194.28, ALogP 1.89, HBA 4, HBD 2, PSA 63.83, QED 0.72
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2SC(F)(F)F)c(CO)c1
InChIKey: KVFMBXQGPJRDLB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.39, ALogP 4.39, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): COc1ccc2ncc(/C=C/c3cccc(C(F)(F)F)c3)n2n1
InChIKey: JNNGGJDFTJICDZ-AATRIKPKSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.29, ALogP 3.93, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)c(C)c4)c32)ccc1Cl
InChIKey: QVNOKSZKIRNRIF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.48, ALogP 8.53, HBA 4, HBD 0, PSA 27.05, QED 0.23
Compound (SMILES): c1c2c(cc3c1OCO3)CNCC2
InChIKey: JHLDJOBIUVJSTG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to alpha-2B receptor (unknown origin)
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 177.2, ALogP 1.06, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: RZMQTPWDGUYZLW-MQFIMZJJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 680.71, ALogP 0.52, HBA 16, HBD 6, PSA 201.26, QED 0.13
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIKey: NTYRLAGPFKYADV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.98, ALogP 3.02, HBA 6, HBD 0, PSA 69.64, QED 0.73
Compound (SMILES): C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIKey: WPAHVUADNLXSOM-SNVBAGLBSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of KMO in human primary hepatocytes using kynurenine as substrate measured after overnight incubation by LC-MS/MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 346.77, ALogP 4.03, HBA 5, HBD 1, PSA 85.45, QED 0.72
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)Nc1ccn2nccc2c1
InChIKey: PELJKMLXUPTOKG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.36, ALogP 4.18, HBA 5, HBD 1, PSA 52.88, QED 0.64
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc12
InChIKey: FKONMHGNDAFPBS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 386.34, ALogP 2.65, HBA 8, HBD 0, PSA 140.51, QED 0.29
Compound (SMILES): N#CCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIKey: ZGBUCTIEVJCOTA-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 413.45, ALogP 2.75, HBA 10, HBD 1, PSA 145.22, QED 0.5
Compound (SMILES): O=C(Nc1ccc2nccc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OCC1(OO2)C2CC3CC(C2)CC1C3
InChIKey: JDUVITZLJUDMKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain (695-end residues) expressed in insect cells by Z'-Lyte assay
Measurement: IC50 = 132.1 nM (pChEMBL 6.880000114440918)
Descriptors: MW 574.12, ALogP 7.63, HBA 6, HBD 2, PSA 81.71, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: WCOMYJCAEUEHRN-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 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.45, ALogP 2.94, HBA 6, HBD 2, PSA 95.42, QED 0.76