lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)c(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: QIFORRQQZPOUPH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 450.97, ALogP 4.83, HBA 7, HBD 1, PSA 68.1, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CC(N)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: CRMQCPICYHHFIL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 418.46, ALogP 2.67, HBA 8, HBD 1, PSA 108.39, QED 0.49
Compound (SMILES): COC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: KNEHKBCZXUWEDN-QKZATRHHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5-HT2CR expressed in Flp-In HEK cells assessed as inhibition of serotonin induced calcium mobilization preincubated for 5 to 10 mins followed 5-Ht addition by Fluo-4 dye based FLIPR assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 433.9, ALogP 1.54, HBA 9, HBD 3, PSA 122.39, QED 0.46
Compound (SMILES): S=c1[nH]nc(-c2c(N3CCCCC3)nc3ccc(Cl)cc3c2-c2ccccc2)o1
InChIKey: QNSIEZUINFOQFH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 422.94, ALogP 6.26, HBA 5, HBD 1, PSA 57.95, QED 0.39
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4ccccc4C3)nc2c1
InChIKey: OZTGERNCBCMFEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor by liquid scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccc(C(N)=O)c1
InChIKey: XUTJSHVGYIHURB-BWKNWUBXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in microsomes using BMC as substrate after 10 mins by P450 cypex assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 515.61, ALogP 4.96, HBA 6, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CCC2CCN(C(C)C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: IWWFPZKWURVISH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 514.67, ALogP 5.7, HBA 8, HBD 0, PSA 68.54, QED 0.28
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1
InChIKey: RYRVRXVRRSZALT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 564.71, ALogP 4.18, HBA 10, HBD 0, PSA 102.68, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: VOPDXHFYDJAYNS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells preincubated for 2 hrs followed by Fluor-de-Lys substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.44, ALogP 3.51, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: CDXUMYOZNLBXMO-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 641.57, ALogP 7.13, HBA 6, HBD 2, PSA 118.37, QED 0.18
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): O=C(O)[C@@H]1CCN1c1nc2ccccc2n([C@H]2C[C@H]3CCC[C@@H](C2)N3[C@H]2C[C@@H]3CCC[C@@H](C3)C2)c1=O
InChIKey: FQAQAGMTMTXLRQ-OGXPWPJRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In Vitro Kappa-Opioid Receptor Functional Assay: Kappa opioid receptor membrane solution was prepared by sequentially adding final concentrations of 0.026 μg/μL kappa membrane protein (in-house), 10 μg/mL saponin, 3 μM GDP and 0.20 nM [35S]GTPγS to binding buffer (100 mM NaCl, 10 mM MgCl2, 20 mM HEPES, pH 7.4) on ice. The prepared membrane solution (190 μL/well) was transferred to 96-shallow well polypropylene plates containing 10 μL of 20× concentrated stock solutions of agonist prepared in DMSO. Plates were incubated for 30 min at a temperature of about 25 °C. with shaking. Reactions were terminated by rapid filtration onto 96-well Unifilter GF/B filter plates (Packard) using a 96-well tissue harvester (Packard) and followed by three filtration washes with 200 μL ice-cold binding buffer (10 mM NaH2PO4, 10 mM Na2HPO4, pH 7.4). Filter plates were subsequently dried at 50 °C. for 2-3 hours. Fifty μL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.65, ALogP 4.59, HBA 6, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): Cc1nc2c(C(=O)O)cc(N3CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: DKTMKUHYROTKCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as suppression of AKT phosphorylation at Thr308 after 60 mins by ELISA
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 434.42, ALogP 3.49, HBA 6, HBD 1, PSA 79.96, QED 0.68
Compound (SMILES): O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@@H](F)C1
InChIKey: FWLFRXVPNVBXGR-CQSZACIVSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.8 by FRET based membrane potential assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 405.35, ALogP 4.62, HBA 4, HBD 0, PSA 55.32, QED 0.6
Compound (SMILES): C1=C(CCN2CCc3ccccc3C2)CCc2ccccc21
InChIKey: UXAXXXXPTUTANS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor by liquid scintillation counting method
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 289.42, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCF)c4)nc3c2)c1
InChIKey: SEVOZKSFLJRZMK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 447.51, ALogP 5.03, HBA 7, HBD 0, PSA 65.3, QED 0.36
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)C(=O)O
InChIKey: CUKATAAPVFYVIL-QHCPKHFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human AMPA-activated MMP9 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 534.59, ALogP 2.91, HBA 6, HBD 4, PSA 158.32, QED 0.26
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(C(=O)c1ccccc1)[C@@H](C(N)=O)c1ccccc1
InChIKey: NNXPFEMWLZLAHM-QVKFZJNVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human recombinant TRPA1 expressed in HEK293 cells assessed as increase in calcium flux by Fluo-4-AM based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.42, ALogP 4.39, HBA 2, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(N3CCCCC3)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YOPGGAOPPHWDEP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human N-terminal His6-tagged FGFR3 expressed in insect Sf21 cells using Btn-Flt3 as substrate after 3 hrs by time resolved fluorescence assay
Measurement: IC50 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 555.73, ALogP 5.14, HBA 9, HBD 0, PSA 71.78, QED 0.27
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4c(Cl)cccc4C3)nc2c1
InChIKey: SWOUGAVDTXEVBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor by liquid scintillation counting method
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 391.37, ALogP 5.98, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): O=C(CC(F)(F)F)N1CCCC(c2nnn3cnc4[nH]ccc4c23)C1
InChIKey: SHUVTQRKSSOWEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Enzyme Assay: JAK1, JAK2, JAK3 and Tyk2 were purchased from Carna Biosciences, Inc. As the substrate, LANCE Ultra ULight-JAK1 Peptide (manufactured by PerkinElmer Co., Ltd. (PE)) was used. Dilute solutions of compounds and enzymes in assay buffer (50 mM HEPES pH7.5, 1 mM EGTA, 1 mM MgCl2, 2 mM DTT, 0.01% Tween20) were dispensed into wells of a 384-well black plate. After 5 minutes of preincubation, dilute solutions of the substrate and ATP (adenosine triphosphate) were added at a final concentration of 100 μM, and the plate was incubated at room temperature for 2 hours. After addition of a termination reagent containing EDTA (ethylenediamine tetraacetic acid) at a final concentration of 10 mM, LANCE Eu-W1024 Anti-phosphotyrosine (PT66) (manufactured by PE) was added, and after 1 hour of incubation, the fluorescences were measured with ARVO-HTS. From the plot of logarithm of a compound concentration and inhibitory activity, the IC50 was calculated.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.32, ALogP 2.26, HBA 5, HBD 1, PSA 79.18, QED 0.77
Compound (SMILES): Cc1c(C)n(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: GQPCGGQDQRAYCE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length C-terminal His-tagged human HDAC2 expressed in baculovirus infected Sf9 insect cells measured after 40 mins by HDAC-Glo1/2 luminescent assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.35, ALogP 3.43, HBA 3, HBD 2, PSA 54.26, QED 0.57
Compound (SMILES): CCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)O)s2)cc1
InChIKey: WXWCSPFQIXPFLD-YMXDCFFPSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human recombinant EP2 receptor expressed in HEK-EBNA cells incubated for 30 mins by cAMP accumulation assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 429.58, ALogP 5.58, HBA 4, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): C=Cc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: KMJPPWDZUJDQRH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 411.51, ALogP 5.23, HBA 6, HBD 0, PSA 56.07, QED 0.42
Compound (SMILES): COc1cc(C)c2c(C(=O)OCC34CCN(CC3)CC4)c[nH]c2c1
InChIKey: GLQNDTBVQMMHBA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Cytochrome P450 Inhibition: Protocol 1: Studies were carried out in human liver microsomes. Human liver microsomes were purchased from BD Gentest. DMSO stocks were prepared for the test compounds. Aliquots of the DMSO solutions were diluted 1:3 by acetonitrile:ACN mixture (v/v: 40:60) to "400×" intermediate solutions, then further diluted by liver microsomes/buffer to "2×" intermediate solutions. "2×" intermediate solutions were mixed with "2×" NADPH/substrate solutions, which had been pre-warmed to 37° C. (final test compound concentrations were 10 μM, 3.3 μM, 1.1 μM, 0.37 μM, 0.122 μM, 0.041 μM, 0.0136 μM, and 0 μM). The plates were kept in a 37° C. water bath for the duration of the experiment. At the end of incubation (5 minutes for 3A4; 45 minutes for 2C19; 10 minutes for 1A2, 2C9, 2D6), 120 μL of acetonitrile was added into corresponding wells. After the final time point was sampled, the plates were shaken at a vibrator (IKA, MTS 2/4) for 10 mM (600 rpm/min) and then centrifuged at 5594 g for 15 mM (Thermo Multifuge×3R). Aliquots of the supernatant were removed, diluted 1:1 into distilled water, and analyzed by LC-MS/MS. The peak area response ratio to internal standard (PARR) of the compounds at 10 μM, 3.3 μM, 1.1 μM, 0.37 μM, 0.122 μM, 0.041 μM, and 0.0136 μM was compared to the PARR at 0 μM to determine the percent of metabolite generation from substrate at each test compound concentration.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 3.13, HBA 4, HBD 1, PSA 54.56, QED 0.88
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1
InChIKey: CPKWRHVMDOSXKE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length His-tagged human Aurora A expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 533.59, ALogP 5.26, HBA 7, HBD 3, PSA 119.56, QED 0.29
Compound (SMILES): COc1cc(OC)cc(N(CCCCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: XIRSUXKSURTZHN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 432.53, ALogP 3.92, HBA 8, HBD 1, PSA 91.32, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: NZPRHAVGOLBEIQ-VEIFNGETSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of TEL-fused FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 72 hrs by Alamar blue assay
Measurement: IC50 = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 497.6, ALogP 4.42, HBA 9, HBD 0, PSA 92.33, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(C[C@@H](OC(C)=O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: HHAMLGNIKIGSCW-XMMPIXPASA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 515.49, ALogP 4.68, HBA 9, HBD 0, PSA 91.6, QED 0.31
Compound (SMILES): COc1cc(CN)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: USMMXFMCVGAUGR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 414.51, ALogP 4.05, HBA 7, HBD 1, PSA 82.09, QED 0.49
Compound (SMILES): COc1cc(OC)cc(N(C[C@H](O)C(F)(F)F)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1
InChIKey: JXGGHGLZZYBWNG-DEOSSOPVSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 501.51, ALogP 5.15, HBA 8, HBD 1, PSA 85.53, QED 0.36
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C5CCNCC5)c4)nc3c2)c1
InChIKey: OEIJEWDFQMITII-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 484.6, ALogP 4.98, HBA 8, HBD 1, PSA 77.33, QED 0.38
Compound (SMILES): COc1cc(OC)cc(N(CC(O)CN2CCCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: PILVYDBBHFTMOU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 502.62, ALogP 4.03, HBA 9, HBD 1, PSA 88.77, QED 0.37
Compound (SMILES): COc1cc(OC)cc(N(CCCn2ccnc2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: WHKAUZLLCXOVEV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 483.58, ALogP 4.78, HBA 9, HBD 0, PSA 83.12, QED 0.3
Compound (SMILES): COc1cccnc1C#CCN(c1ccc2ncc(-c3cnn(C)c3)nc2c1)c1c(Cl)c(OC)cc(OC)c1Cl
InChIKey: PPFQKJGJQXSDJS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 575.46, ALogP 5.95, HBA 9, HBD 0, PSA 87.42, QED 0.22
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
InChIKey: QLUYMIVVAYRECT-OCCSQVGLSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C)c4CN(C)C)nc3c2)c1
InChIKey: CPLYQZKEYHJUJZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 462.55, ALogP 3.24, HBA 9, HBD 1, PSA 88.77, QED 0.41
Compound (SMILES): CCc1ccc(C(=O)NCCCCC(NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)COC2CC(C)CCC2C(C)C)C(N)=O)cc1
InChIKey: DZZMIHDOJVEPRL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: PTP pNPP Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in DMG buffer (50 mM DMG, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration of 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a Spectra Max Plus 384 Microplate Spectrophotometer (Molecular Devices). For compound 10, the final TC-PTP concentration was 0.04 nM. The reactions were incubated at room temperature for 30 min and quenched with 5N NaOH. The absorbance at 405 nm was read on the SpectraMax Plus 384 Microplate Spectrophotometer. For the reversibility test, the enzyme was incubated with the inhibitor at room temperature for 30 min before pNPP was added to initiate the reaction. The reaction was then incubated at room temperature.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 898, ALogP 5.28, HBA 7, HBD 7, PSA 226.25, QED 0.05
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCCC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.Cl
InChIKey: BJTAMMVWXSCQFA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 444.54, ALogP 4.27, HBA 7, HBD 1, PSA 79.4, QED 0.43
Compound (SMILES): COc1ccc(Cl)c(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: QIFORRQQZPOUPH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 450.97, ALogP 4.83, HBA 7, HBD 1, PSA 68.1, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CC(N)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: CRMQCPICYHHFIL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 418.46, ALogP 2.67, HBA 8, HBD 1, PSA 108.39, QED 0.49
Compound (SMILES): COC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: KNEHKBCZXUWEDN-QKZATRHHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.9, ALogP 1.54, HBA 9, HBD 3, PSA 122.39, QED 0.46
Compound (SMILES): S=c1[nH]nc(-c2c(N3CCCCC3)nc3ccc(Cl)cc3c2-c2ccccc2)o1
InChIKey: QNSIEZUINFOQFH-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of FABP5 (unknown origin)
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 422.94, ALogP 6.26, HBA 5, HBD 1, PSA 57.95, QED 0.39
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4ccccc4C3)nc2c1
InChIKey: OZTGERNCBCMFEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5-HT2C receptor by liquid scintillation counting method
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccc(C(N)=O)c1
InChIKey: XUTJSHVGYIHURB-BWKNWUBXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in microsomes using MMC as substrate after 10 mins by P450 cypex assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 515.61, ALogP 4.96, HBA 6, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CCC2CCN(C(C)C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: IWWFPZKWURVISH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 514.67, ALogP 5.7, HBA 8, HBD 0, PSA 68.54, QED 0.28
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1
InChIKey: RYRVRXVRRSZALT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 564.71, ALogP 4.18, HBA 10, HBD 0, PSA 102.68, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: VOPDXHFYDJAYNS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H Epoxide Hydrolase expressed in Escherichia coli BL21 (DE3) pLysS preincubated for 10 mins followed by addition of LTA4 as substrate measured after 15 mins by reverse-phase HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.51, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: CDXUMYOZNLBXMO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 641.57, ALogP 7.13, HBA 6, HBD 2, PSA 118.37, QED 0.18
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 expressed in human SH-EP1 cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): Cc1nc2c(C(=O)O)cc(N3CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: DKTMKUHYROTKCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds disclosed herein were determined using the KINOMEscan technology performed by DiscoveRx Corporation, San Diego, Calif., USA (www.kinomescan.com).
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 434.42, ALogP 3.49, HBA 6, HBD 1, PSA 79.96, QED 0.68
Compound (SMILES): O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@@H](F)C1
InChIKey: FWLFRXVPNVBXGR-CQSZACIVSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells at -65 to 80 mV holding potential by manual voltage clamp electrophysiology method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.35, ALogP 4.62, HBA 4, HBD 0, PSA 55.32, QED 0.6
Compound (SMILES): C1=C(CCN2CCc3ccccc3C2)CCc2ccccc21
InChIKey: UXAXXXXPTUTANS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5-HT2C receptor by liquid scintillation counting method
Measurement: Ki = 2903 nM (pChEMBL 5.539999961853027)
Descriptors: MW 289.42, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCF)c4)nc3c2)c1
InChIKey: SEVOZKSFLJRZMK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 447.51, ALogP 5.03, HBA 7, HBD 0, PSA 65.3, QED 0.36
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)C(=O)O
InChIKey: CUKATAAPVFYVIL-QHCPKHFHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human GST-tagged MMP14 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 534.59, ALogP 2.91, HBA 6, HBD 4, PSA 158.32, QED 0.26
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(N3CCCCC3)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YOPGGAOPPHWDEP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal His6-tagged VEGFR2 (790 end residues) expressed in baculovirus infected insect Sf21 cells using Btn-Flt3 as substrate after 1 hr by time resolved fluorescence assay
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 555.73, ALogP 5.14, HBA 9, HBD 0, PSA 71.78, QED 0.27
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4c(Cl)cccc4C3)nc2c1
InChIKey: SWOUGAVDTXEVBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5-HT2C receptor by liquid scintillation counting method
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 391.37, ALogP 5.98, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): O=C(CC(F)(F)F)N1CCCC(c2nnn3cnc4[nH]ccc4c23)C1
InChIKey: SHUVTQRKSSOWEE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Enzyme Assay: JAK1, JAK2, JAK3 and Tyk2 were purchased from Carna Biosciences, Inc. As the substrate, LANCE Ultra ULight-JAK1 Peptide (manufactured by PerkinElmer Co., Ltd. (PE)) was used. Dilute solutions of compounds and enzymes in assay buffer (50 mM HEPES pH7.5, 1 mM EGTA, 1 mM MgCl2, 2 mM DTT, 0.01% Tween20) were dispensed into wells of a 384-well black plate. After 5 minutes of preincubation, dilute solutions of the substrate and ATP (adenosine triphosphate) were added at a final concentration of 100 μM, and the plate was incubated at room temperature for 2 hours. After addition of a termination reagent containing EDTA (ethylenediamine tetraacetic acid) at a final concentration of 10 mM, LANCE Eu-W1024 Anti-phosphotyrosine (PT66) (manufactured by PE) was added, and after 1 hour of incubation, the fluorescences were measured with ARVO-HTS. From the plot of logarithm of a compound concentration and inhibitory activity, the IC50 was calculated.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 352.32, ALogP 2.26, HBA 5, HBD 1, PSA 79.18, QED 0.77
Compound (SMILES): Cc1c(C)n(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: GQPCGGQDQRAYCE-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected insect cells measured after 40 mins by HDAC-Glo1/2 luminescent assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 294.35, ALogP 3.43, HBA 3, HBD 2, PSA 54.26, QED 0.57
Compound (SMILES): CCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)O)s2)cc1
InChIKey: WXWCSPFQIXPFLD-YMXDCFFPSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from human EP4 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki > 4849 nM (pChEMBL 5.314000129699707)
Descriptors: MW 429.58, ALogP 5.58, HBA 4, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): C=Cc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: KMJPPWDZUJDQRH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 411.51, ALogP 5.23, HBA 6, HBD 0, PSA 56.07, QED 0.42
Compound (SMILES): COc1cc(OC)cc(N(CCCCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: XIRSUXKSURTZHN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 432.53, ALogP 3.92, HBA 8, HBD 1, PSA 91.32, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: NZPRHAVGOLBEIQ-VEIFNGETSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 497.6, ALogP 4.42, HBA 9, HBD 0, PSA 92.33, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(C[C@@H](OC(C)=O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: HHAMLGNIKIGSCW-XMMPIXPASA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 515.49, ALogP 4.68, HBA 9, HBD 0, PSA 91.6, QED 0.31
Compound (SMILES): COc1cc(CN)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: USMMXFMCVGAUGR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 414.51, ALogP 4.05, HBA 7, HBD 1, PSA 82.09, QED 0.49
Compound (SMILES): COc1cc(OC)cc(N(C[C@H](O)C(F)(F)F)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1
InChIKey: JXGGHGLZZYBWNG-DEOSSOPVSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 501.51, ALogP 5.15, HBA 8, HBD 1, PSA 85.53, QED 0.36
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C5CCNCC5)c4)nc3c2)c1
InChIKey: OEIJEWDFQMITII-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 484.6, ALogP 4.98, HBA 8, HBD 1, PSA 77.33, QED 0.38
Compound (SMILES): COc1cc(OC)cc(N(CC(O)CN2CCCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: PILVYDBBHFTMOU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 502.62, ALogP 4.03, HBA 9, HBD 1, PSA 88.77, QED 0.37
Compound (SMILES): COc1cc(OC)cc(N(CCCn2ccnc2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: WHKAUZLLCXOVEV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 483.58, ALogP 4.78, HBA 9, HBD 0, PSA 83.12, QED 0.3
Compound (SMILES): COc1cccnc1C#CCN(c1ccc2ncc(-c3cnn(C)c3)nc2c1)c1c(Cl)c(OC)cc(OC)c1Cl
InChIKey: PPFQKJGJQXSDJS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 575.46, ALogP 5.95, HBA 9, HBD 0, PSA 87.42, QED 0.22
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO
InChIKey: QLUYMIVVAYRECT-OCCSQVGLSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C)c4CN(C)C)nc3c2)c1
InChIKey: CPLYQZKEYHJUJZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.55, ALogP 3.24, HBA 9, HBD 1, PSA 88.77, QED 0.41
Compound (SMILES): CCc1ccc(C(=O)NCCCCC(NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)COC2CC(C)CCC2C(C)C)C(N)=O)cc1
InChIKey: DZZMIHDOJVEPRL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: PTP pNPP Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in DMG buffer (50 mM DMG, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration of 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a Spectra Max Plus 384 Microplate Spectrophotometer (Molecular Devices). For compound 10, the final TC-PTP concentration was 0.04 nM. The reactions were incubated at room temperature for 30 min and quenched with 5N NaOH. The absorbance at 405 nm was read on the SpectraMax Plus 384 Microplate Spectrophotometer. For the reversibility test, the enzyme was incubated with the inhibitor at room temperature for 30 min before pNPP was added to initiate the reaction. The reaction was then incubated at room temperature.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 898, ALogP 5.28, HBA 7, HBD 7, PSA 226.25, QED 0.05
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCCC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.Cl
InChIKey: BJTAMMVWXSCQFA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 444.54, ALogP 4.27, HBA 7, HBD 1, PSA 79.4, QED 0.43
Compound (SMILES): COc1ccc(Cl)c(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: QIFORRQQZPOUPH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 450.97, ALogP 4.83, HBA 7, HBD 1, PSA 68.1, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CC(N)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: CRMQCPICYHHFIL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.46, ALogP 2.67, HBA 8, HBD 1, PSA 108.39, QED 0.49
Compound (SMILES): COC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: KNEHKBCZXUWEDN-QKZATRHHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.9, ALogP 1.54, HBA 9, HBD 3, PSA 122.39, QED 0.46
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4ccccc4C3)nc2c1
InChIKey: OZTGERNCBCMFEB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor by liquid scintillation counting method
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 356.92, ALogP 5.33, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccc(C(N)=O)c1
InChIKey: XUTJSHVGYIHURB-BWKNWUBXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in microsomes using DEF as substrate after 10 mins by P450 cypex assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 515.61, ALogP 4.96, HBA 6, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CCC2CCN(C(C)C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: IWWFPZKWURVISH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 514.67, ALogP 5.7, HBA 8, HBD 0, PSA 68.54, QED 0.28
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1
InChIKey: RYRVRXVRRSZALT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 564.71, ALogP 4.18, HBA 10, HBD 0, PSA 102.68, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: VOPDXHFYDJAYNS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H aminopeptidase activity expressed in Escherichia coli BL21 (DE3) pLysS assessed as formation of p-NA from Ala-p-NA preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.51, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: CDXUMYOZNLBXMO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 641.57, ALogP 7.13, HBA 6, HBD 2, PSA 118.37, QED 0.18
Compound (SMILES): OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
InChIKey: VQUBBGRWUMHAJX-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 1.07, HBA 6, HBD 2, PSA 74.42, QED 0.88
Compound (SMILES): O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@@H](F)C1
InChIKey: FWLFRXVPNVBXGR-CQSZACIVSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav 1.8 by manual electrophysiology method
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 405.35, ALogP 4.62, HBA 4, HBD 0, PSA 55.32, QED 0.6
Compound (SMILES): C1=C(CCN2CCc3ccccc3C2)CCc2ccccc21
InChIKey: UXAXXXXPTUTANS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor by liquid scintillation counting method
Measurement: Ki = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 289.42, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCF)c4)nc3c2)c1
InChIKey: SEVOZKSFLJRZMK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 447.51, ALogP 5.03, HBA 7, HBD 0, PSA 65.3, QED 0.36
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)C(=O)O
InChIKey: CUKATAAPVFYVIL-QHCPKHFHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human AMPA-activated MMP7 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 534.59, ALogP 2.91, HBA 6, HBD 4, PSA 158.32, QED 0.26
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(N3CCCCC3)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YOPGGAOPPHWDEP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of TEL-fused FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 72 hrs by Alamar blue assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 555.73, ALogP 5.14, HBA 9, HBD 0, PSA 71.78, QED 0.27
Compound (SMILES): Cl.Clc1ccc2sc(CCCCN3CCc4c(Cl)cccc4C3)nc2c1
InChIKey: SWOUGAVDTXEVBX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor by liquid scintillation counting method
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 391.37, ALogP 5.98, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): Cc1c(C)n(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: GQPCGGQDQRAYCE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in baculovirus infected insect cells measured after 40 mins by HDAC-Glo1/2 luminescent assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.35, ALogP 3.43, HBA 3, HBD 2, PSA 54.26, QED 0.57
Compound (SMILES): C=Cc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: KMJPPWDZUJDQRH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 411.51, ALogP 5.23, HBA 6, HBD 0, PSA 56.07, QED 0.42
Compound (SMILES): COc1cc(OC)cc(N(CCCCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: XIRSUXKSURTZHN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 432.53, ALogP 3.92, HBA 8, HBD 1, PSA 91.32, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: NZPRHAVGOLBEIQ-VEIFNGETSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 4.42, HBA 9, HBD 0, PSA 92.33, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(C[C@@H](OC(C)=O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: HHAMLGNIKIGSCW-XMMPIXPASA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 515.49, ALogP 4.68, HBA 9, HBD 0, PSA 91.6, QED 0.31
Compound (SMILES): COc1cc(CN)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: USMMXFMCVGAUGR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 4.05, HBA 7, HBD 1, PSA 82.09, QED 0.49