lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: BQWWOBKMDWACGC-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: The screening assay for Wnt activity: The screening assay for Wnt activity is described as follows. Reporter cell lines can be generated by stably transducing cancer cell lines (e.g., colon cancer) or primary cells (e.g., IEC-6 intestinal cells) with a lentiviral construct that includes a Wnt-responsive promoter driving expression of the firefly luciferase gene.SW480 colon carcinoma cells were transduced with a lentiviral vector expressing luciferase with a human Sp5 promoter consisting of a sequence of eight TCF/LEF binding sites. SW480 cells stably expressing the Sp5-Luc reporter gene and a hygromycin resistance gene were selected by treatment with 150 μg/mL of hygromycin for 7 days. These stably transduced SW480 cells were expanded in cell culture and used for all further screening activities. Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 10-point dose-response curves starting from 10 μM) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 384-well white solid bottom assay plates (Greiner Bio-One) with appropriate DMSO backfill for a final DMSO concentration of 0.1%. For Sp5-Luc reporter gene assays, the cells were plated at 4,000 cells/well in 384-well plates with a DMEM medium containing 1% fetal bovine serum, and 1% Penicillin-Streptomycin and incubated for 36 to 48 hours at 37° C. and 5% CO2. Following incubation, 15 μl of BriteLite Plus luminescence reagent (Perkin Elmer) was added to each well of the 384-well assay plates. The plates were placed on an orbital shaker for 2 min and then luminescence was quantified using the Envision (Perkin Elmer) plate reader. Readings were normalized to DMSO only treated cells, and normalized activities were utilized for EC50 calculations using the dose-response log (inhibitor) vs. responsevariable slope (four parameters) nonlinear regression feature available in GraphPad Prism 5.0 (or Dotmatics).
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 427.51, ALogP 3.03, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)cc1
InChIKey: ZZVSKGLCVXEUBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 366.33, ALogP -1.05, HBA 8, HBD 2, PSA 145.73, QED 0.6
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)N(C)C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCC(=O)O)C(=O)O
InChIKey: DWYNNXITSWEIIQ-GYFSBXTESA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor stably expressed in CHO cell membranes in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: EC50 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 2781.05
Compound (SMILES): CNC(=O)CN(Cc1ccccc1)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: KQTINCBVRWUEJM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 1.03, HBA 4, HBD 2, PSA 98.4, QED 0.79
Compound (SMILES): COCc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: JZNPRZRCDYEBIG-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 233.31, ALogP 0.95, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1C(F)(F)F
InChIKey: AKPUWBRSECFONU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 576.65, ALogP 5.9, HBA 10, HBD 2, PSA 91.85, QED 0.32
Compound (SMILES): CCOc1ccccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2[nH]1
InChIKey: GAUBIWZQEGWAKV-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 358.45, ALogP 5.2, HBA 4, HBD 2, PSA 62.83, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)ccc1O
InChIKey: FVHYJIOGMBWPAW-SOFGYWHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 23430 nM (pChEMBL 4.630000114440918)
Descriptors: MW 383.4, ALogP 2.67, HBA 6, HBD 1, PSA 96.15, QED 0.48
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccoc2)NC(=O)N1
InChIKey: XZSYYCSKXLRUFN-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 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 312.32, ALogP 2.65, HBA 4, HBD 2, PSA 80.57, QED 0.85
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2cccc3ccccc23)[C@@H](O)[C@H]1O
InChIKey: WSSQXMUCGGCMPJ-GUYMFIDCSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 656.76, ALogP 3.15, HBA 13, HBD 4, PSA 201.01, QED 0.12
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCNCC4)c(F)c3)nc12
InChIKey: NHLMMNCVSWYEIL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 3, PSA 88.17, QED 0.37
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)C(=O)O)cc2OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: CEDOVDFAPKPYNH-AWEZNQCLSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 583.47, ALogP 4.86, HBA 6, HBD 4, PSA 150.06, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(OC(C)C)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: RIMUMTXOPYCBCS-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 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 385.4, ALogP 4.49, HBA 4, HBD 4, PSA 103.45, QED 0.5
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: NOMXIUIZHQSCQU-JEKVDGBVSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 916.87, ALogP -6.66, HBA 14, HBD 13, PSA 428.33, QED 0.09
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: VUPZXNWHDOWXOY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 193.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 979.53, ALogP 8.27, HBA 12, HBD 3, PSA 188.63, QED 0.06
Compound (SMILES): O=C1CCCCCNCc2ccc(cc2)-c2ccc(cc2)CNCCCCCC(=O)N(Cc2ccccc2)CCCCCCCCN1Cc1ccccc1
InChIKey: ZDRXODKITUOMRY-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to control
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 729.07, ALogP 10.07, HBA 4, HBD 2, PSA 64.68, QED 0.22
Compound (SMILES): CC[C@@]1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: VYQTWOHAGUWLGB-UPCLLVRISA-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 502.54, ALogP 3.79, HBA 6, HBD 4, PSA 106.17, QED 0.42
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: DDRBOOUOUSFWET-BFHYXJOUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of PMA-induced human skin fibroblast derived MMP1 by fluorometric assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 355.48, ALogP 1.62, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OC1CCCCC1
InChIKey: CICFKBGCTSMYPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK in human T cells assessed as reduction in PKCtheta phosphorylation by Western blot analysis
Measurement: IC50 = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 358.51, ALogP 3.97, HBA 6, HBD 2, PSA 73.06, QED 0.87
Compound (SMILES): C[C@H](C(=O)N[C@@H](CO)c1ccc(OCC2CC(F)(F)C2)cc1)c1ccccc1
InChIKey: WRLWQMPTNQSWDZ-YWZLYKJASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.44, ALogP 4.06, HBA 3, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccsc1
InChIKey: YDPAVIZFYHAEHR-SNVBAGLBSA-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 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 266.32, ALogP 1.94, HBA 4, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): COc1ccccc1C(=O)/C=C1\Nc2ccccc2NC1=O
InChIKey: DSGAIZZRSFFBNV-UVTDQMKNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relative to control
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 294.31, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): C[C@H]1CCNC[C@@H]1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: LTNGKOAIMLLMQU-ZBEGNZNMSA-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 341.85, ALogP 3.69, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(F)cc5)c4)ncnc3c2)cn1
InChIKey: MLDVTJGOCSQTLW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 15.08 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.48, ALogP 5.56, HBA 6, HBD 3, PSA 96.76, QED 0.32
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(O[C@@H](CCNC)c3cccs3)c1)C2=O
InChIKey: JRMKRCWDAUYJRA-FQEVSTJZSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 466.61, ALogP 3.8, HBA 8, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): Cc1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: XKXOVBHSPUXABD-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg^Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 370.72, ALogP 3.75, HBA 5, HBD 2, PSA 84.21, QED 0.72
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCOCC2)c(C(C)C)cc1O
InChIKey: YRXFWPAGFTVJGF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 299.39, ALogP 1.84, HBA 4, HBD 1, PSA 66.84, QED 0.92
Compound (SMILES): COc1ncccc1C(=O)N([C@@H]1CCc2c(F)cc(Cl)cc21)[C@@H](C(N)=O)c1ccccc1
InChIKey: YEGJBUBKJSSWNZ-NHCUHLMSSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 transfected in HEK293T cells assessed as reduction in menthol-induced calcium influx measured after 60 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 453.9, ALogP 4.24, HBA 4, HBD 1, PSA 85.52, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: RJJNWILFDKHGKQ-BZLNZXHJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1622.86
Compound (SMILES): CCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]c(=O)ccc12
InChIKey: DCAWXNUXUUHOHF-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 = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 448.45, ALogP 4.83, HBA 4, HBD 3, PSA 96.11, QED 0.43
Compound (SMILES): N#Cc1ccccc1CN1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIKey: OSVILGAVIAAWSJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 458.5, ALogP 2.62, HBA 8, HBD 1, PSA 99.97, QED 0.49
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCN(C)CC4)c(C(C)=O)c(=O)oc3c2)ncc1Cl
InChIKey: PYICIQOHSCQPIT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 537.98, ALogP 4.75, HBA 9, HBD 1, PSA 100.8, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: IJIHRTZHINQMRH-UXTPEBOCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1226.46
Compound (SMILES): CC(C)(C)c1ccc(CSC(C(N)=O)c2ccccc2)cc1
InChIKey: YLDWUEXMDRZLFO-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 313.47, ALogP 4.44, HBA 2, HBD 1, PSA 43.09, QED 0.89
Compound (SMILES): CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC[C@H]2CCNC2)cc1
InChIKey: SQSNNQXVJVEDMY-FQEVSTJZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 519.67, ALogP 5.6, HBA 7, HBD 2, PSA 73.75, QED 0.27
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3ccc(Cl)cc3)cccc21
InChIKey: WKSZLINBXZWXRK-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 CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 436.95, ALogP 5.03, HBA 5, HBD 2, PSA 76.77, QED 0.47
Compound (SMILES): Cc1n[nH]c2cc(F)c(-c3cncc(O[C@H]4CCNC[C@@H]4F)n3)cc12
InChIKey: XTWFVGOTHAJRLW-BBRMVZONSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 345.35, ALogP 2.55, HBA 5, HBD 2, PSA 75.72, QED 0.76
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccc(N3CCOCC3)n2c1=O)c1ccc(Cl)c(F)c1
InChIKey: GBRIYNFFZPIDGP-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 433.87, ALogP 2, HBA 7, HBD 1, PSA 80.87, QED 0.67
Compound (SMILES): COc1ccc(CCN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1OC
InChIKey: BTJTYEJBEYTXMJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 using FAM-cAMP as substrate measured after 1 hr by IMAP TR-FRET assay
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.49, ALogP 3.72, HBA 4, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2F
InChIKey: MOVZOYWSCZDBRO-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 273.31, ALogP 3.2, HBA 4, HBD 0, PSA 47.78, QED 0.8
Compound (SMILES): O=C(N[C@@H]1Cc2ccc3[nH]ncc3c2CN(Cc2ccncc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: VRGLJKBAWOPAIF-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 564.65, ALogP 3.63, HBA 5, HBD 3, PSA 126.56, QED 0.35
Compound (SMILES): CC1=C(C(=O)OCC2CC2)C(c2ccsc2)NC(=O)N1
InChIKey: ZJZLVZKCQHYCRA-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 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 292.36, ALogP 2.33, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc(N)cc2O1
InChIKey: NZWMSQXPQAEDAS-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-epibatidine from wild type human alpha4beta2 nAChR transfected in human Hela cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): CN1CCN(CCCNc2ncc3cc4cnccc4c([N+](=O)[O-])c3n2)CC1
InChIKey: LQYZPOJQAKCFFO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 381.44, ALogP 2.14, HBA 8, HBD 1, PSA 100.32, QED 0.3
Compound (SMILES): Cn1nc(-c2noc(-c3ccccc3)c2C(F)(F)F)c2c1-c1ccc(CN3CC(C(=O)O)C3)cc1CC2
InChIKey: ZXOPURULZMLPFY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 508.5, ALogP 5.04, HBA 6, HBD 1, PSA 84.39, QED 0.41
Compound (SMILES): O=S(=O)(Oc1cccc(Br)n1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: WXXFPNROLGTXAH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 516.37, ALogP 4.11, HBA 7, HBD 2, PSA 105.95, QED 0.39
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2cccc(C#N)c2)c(C)c1
InChIKey: QUJLEBGVPYRBES-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 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 489.6, ALogP 4.33, HBA 5, HBD 1, PSA 101.71, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(NC2CC2)cc(Sc2c[nH]c3ccccc23)n1
InChIKey: VQKVHBZHMJXIML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 416.51, ALogP 5.33, HBA 5, HBD 4, PSA 94.73, QED 0.32
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1F)c1ccccc1
InChIKey: PCYDAJGMRGSEIZ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 405.47, ALogP 5.91, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIKey: AMLHHBXUGIBCKT-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 377.39, ALogP 3.12, HBA 3, HBD 1, PSA 65.64, QED 0.84
Compound (SMILES): Cc1cc(-c2nc(CN3CCCC3)nn2C)ccc1C(F)(F)F
InChIKey: SCZGVVSEOVTOEO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from sigma-1 receptor in human Jurkat cell membrane incubated for 2 hr by liquid scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 324.35, ALogP 3.41, HBA 4, HBD 0, PSA 33.95, QED 0.87
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3c(C)cccc3c2=O)cc1
InChIKey: SPIRXYAZOIUKLW-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.39, ALogP 1.99, HBA 6, HBD 1, PSA 86.11, QED 0.76
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)N[C@H]1C[C@@H](c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: KQFVGBRCQJOVSO-DMPWYTOCSA-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 455.52, ALogP 2.81, HBA 6, HBD 2, PSA 108.28, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FVCWZPUAYGZBKU-VMOUUHTRSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activation of human GABAB1/GABAB2 expressed in HEK293 cells co-transfected with rat CaV2.2 channel assessed as reduction in CaV2.2-mediated peak-current amplitude in response to the depolarizing pulse by whole cell patch clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1852.14
Compound (SMILES): C[Si](C)(CN1CCNCC1)c1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl.Cl
InChIKey: RLXKSSNFIFLCDR-JYOLQUMFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 486.73
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: PRXZVBKBKINRDZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 421.5, ALogP 5.84, HBA 3, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCNCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: GOMBJIHJBAGEMJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1043.64
Compound (SMILES): COP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MQJUMSTWIRHVRJ-ATNYBXOESA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 130.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 598.27, ALogP 2.36, HBA 12, HBD 5, PSA 198.38, QED 0.17
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)c12
InChIKey: OKFQCGQMFZAGPH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.39, ALogP 4.82, HBA 3, HBD 3, PSA 83.8, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: UDBYBCLRYIAQHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 359.23, ALogP 2.57, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): COCCn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(Oc4ncnc5cc(OC)c(OC)cc45)c(F)c3)nccc21
InChIKey: GMKFOPVRMXIEPO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 611.61, ALogP 6.48, HBA 10, HBD 1, PSA 109.62, QED 0.19
Compound (SMILES): O=c1[nH]cc(-c2cc(C3CC3)c(Cl)nn2)c(=O)[nH]1
InChIKey: XWJHOJKPWMVOCN-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 264.67, ALogP 1.05, HBA 4, HBD 2, PSA 91.5, QED 0.85
Compound (SMILES): CC(=O)N1Cc2cnc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)cc2C1
InChIKey: DKEUMUPBEBVLSY-ORAYPTAESA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: OGA Enzyme Assay: The OGA enzyme catalyses the removal of O-GlcNAc from nucleocytoplasmic proteins. To measure this activity Fluorescein di-N-acetyl-β-N-acetyl-D-glucosaminide (FD-GlcNAc, Kim, Eun Ju; Kang, Dae Ook; Love, Dona C.; Hanover, John A. Carbohydrate Research (2006), 341(8), 971-982) is used as a substrate at a final concentration of 6.7 μM. This fluorogenic substrate becomes fluorescent upon cleavage by OGA, so that the enzyme activity can be measured by the increase in fluorescence detected at 535 nm (excitation at 485 nm).The assay buffer is prepared to give a final concentration of 50 mM H2NaPO3HNa2PO3, 0.01% bovine serum albumin and 0.01% Triton X-100 in water, at pH 7. Compounds to be tested are diluted in pure dimethyl sulfoxide (DMSO) using ten point concentration response curves. Maximal compound concentration in the reaction mixture is 30 or 1 μM. Compounds at the appropriate concentration are pre-incubated with OGA enzyme for 30 minutes before the reaction is started by the addition of substrate. The final enzyme concentration is 3.24 nM or 0.5 nM, for the 30 or 1 μM maximal compound concentration, respectively. Reactions are allowed to proceed for 60 min at room temperature. Then, without stopping the reaction, fluorescence is read. IC50 values are calculated by plotting the normalized data vs. log of the compound and fitting the data using a four parameter logistic equation.
Measurement: IC50 = 0.782 nM (pChEMBL 9.109999656677246)
Descriptors: MW 440.54, ALogP 4.04, HBA 6, HBD 0, PSA 58.56, QED 0.61
Compound (SMILES): C[C@@]1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CN(C(=O)NCc2ccccc2)C[C@@H]1c1ccccc1
InChIKey: XBTSCCZZJWSYDU-NOZRDPDXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 536.52, ALogP 6.27, HBA 2, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cccc(Nc2ncnc3cc(-c4cccs4)ccc23)c1
InChIKey: UKACXTKWHOHMNI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 455.52, ALogP 6.89, HBA 5, HBD 3, PSA 78.94, QED 0.27
Compound (SMILES): O=C1CC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: SPLVLYILTZEOKC-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 341.8, ALogP 2.97, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): CCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21
InChIKey: FEHXVSVAACFBGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 499.51, ALogP 3.99, HBA 10, HBD 1, PSA 122.97, QED 0.39
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UFZXCHMAENZOST-NETOACFBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R by alphascreen cAMP assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 977.14, ALogP -0.92, HBA 10, HBD 9, PSA 311.42, QED 0.06
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3-n3ccc(C(=O)O)c3)cc2)cn1
InChIKey: QHLVTVRTJYEZCA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.82, ALogP 4.29, HBA 5, HBD 1, PSA 72.94, QED 0.57
Compound (SMILES): NC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCC1
InChIKey: ITRXYWUAAUJIKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Haspin Kinase Assay: The kinase assay relies on ADP-GloKM biochemical kinase assay (Promega). This is a luminescent kinase assay that measures ADP formed from a kinase reaction. Then ADP is converted into ATP, which is transformed into a light signal by Ultra-Glo Luciferase. The luminescent signal positively correlates with kinase activity. The assay measures the intrinsic ATPase activity (in the absence of peptidic substrate as phosphate acceptor).The enzyme was purchase from Invitrogen (PV5708) as the kinase domain of GST tagged recombinant human proteins.Assay conditions were as indicated by the kit manufacturers with the following adaptations:Assay buffer: 15 mM HEPES pH 7.4, 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 0.1 mg/ml BGGAssay volume: 20 μlIncubation time and temperature: 60 min at 30° C.Haspin concentration: 20 nMATP concentration: 150 μMTested compound: Serial 1:3 dilutionsFinal DMSO concentration in the assay: 1%Assays were performed in 384-well plates. The final read out was generated using an EnVision plate reader (Perkin-Elmer). Luminescent relative units are normalized against the control activity included for each compound (i.e., 100% Haspin activity, without compound) and the percentage of inhibition is calculated.
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 255.28, ALogP 1.95, HBA 3, HBD 2, PSA 81, QED 0.82
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2cccc(-c3occc3C(=O)O)c2)s1
InChIKey: OBVPXZZNHDKFLW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K5
Assay: Inhibition of N-terminal His6-tagged recombinant human UCHL5 expressed in Escherichia coli BL21 (DE3) codon cells assessed as reduction in cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ub-Rho 110 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 75700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 370.38, ALogP 4.13, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: VAGWGCSOWAKFTM-VMUDFCTBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 520.27, ALogP 1.52, HBA 10, HBD 5, PSA 172.08, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(CN2CCC3(CC2)CN(C(=O)c2ccccc2)c2ccccc23)cc1
InChIKey: HHZYAWMWHFNEMB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human HDAC1 expressed in baculovirus expression system using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 441.53, ALogP 4, HBA 4, HBD 2, PSA 72.88, QED 0.47
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1cccc2c(=O)[nH]ccc12
InChIKey: HVLFMDMMXKJCHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of calcium uptake by 45Ca2+ uptake assay
Measurement: EC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 445.45, ALogP 4.25, HBA 4, HBD 3, PSA 90.12, QED 0.56
Compound (SMILES): CCOC(=O)c1cccc(-c2ccc(OCC)cc2)c1
InChIKey: CAGHWGGRPAYIIY-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.33, ALogP 3.93, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): O=c1c2ccccc2n2c(-c3ccccc3O)nnc2n1Cc1ccccc1Cl
InChIKey: YXHRJQLWZGGMSC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 PTP domain (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.84, ALogP 4.12, HBA 6, HBD 1, PSA 72.42, QED 0.49
Compound (SMILES): CN1CCC(COc2cc(NC(=O)N3CCCc4cc(C(F)F)c(C=O)nc43)ncc2C#N)CC1
InChIKey: SYRXOGDLTJQMOH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.51, ALogP 3.8, HBA 7, HBD 1, PSA 111.45, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIKey: FETGYUUKUUDNBY-QEGGNFSNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 776.63, ALogP -0.13, HBA 7, HBD 8, PSA 249.9, QED 0.05
Compound (SMILES): Cc1cc(C)n(-c2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)n1
InChIKey: RAFVQPVOIRJYSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Metabotropic Glutamate Receptor Activity: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured. Approximately two and a half minutes later, a concentration of mGluR4 orthosteric agonist (e.g. glutamate or L-AP4) eliciting approximately 20% (EC20) of the maximal agonist response was added to the cells, and the response was measured. Two minutes later, a concentration of mGluR4 agonist (e.g. glutamate or L-AP4) eliciting 80% (EC80) of the maximal agonist response was added to the cells, and the response was measured. For rat mGluR4/GIRK experiments, a baseline was established for approximately five seconds, disclosed compounds were added, and either an EC20 or EC80 concentration of agonist was added approximately two and one half minutes later. Potentiation of the agonist response of mGluR4 by the disclosed compounds was observed as an increase in response to the EC20 concentration of agonist in the presence of compound compared to the response to agonist in the absence of compound. Similarly, antagonism of the agonist response of mGluR4 by the disclosed compounds was observed as a decrease in response to the EC80 concentration of agonist in the presence of compound compared to the response to agonist in the absence of compound.
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.41, ALogP 4.05, HBA 6, HBD 2, PSA 84.31, QED 0.51
Compound (SMILES): CC(=O)n1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3cccc(Cl)c3)cccc21
InChIKey: FEHRYUKBIZIKDX-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 CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 464.96, ALogP 5.15, HBA 6, HBD 2, PSA 93.84, QED 0.44
Compound (SMILES): Nc1nc2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIKey: AJHMFJMLQDPCOX-VIFPVBQESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 354.33, ALogP -0.28, HBA 7, HBD 4, PSA 163.95, QED 0.49
Compound (SMILES): CCCCNc1nc(N)nc2cccnc12
InChIKey: MUBXVYTYGXXZQT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 217.28, ALogP 1.82, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): COc1cc(C(=O)NCCCN2CCCC2)cc(-c2ccccc2C)c1
InChIKey: LSLWMQKHURZNIX-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 352.48, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.77