lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)c1cc(Nc2ncc(F)c(N(Cc3ccccc3C#N)c3cc(CO)ccc3C)n2)ccc1N1CCN(C)CC1
InChIKey: WPFLVPJXKWCRQK-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of C-terminal 6His-tagged recombinant full length human PKCtheta expressed in fall armyworm Sf21 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 629.76, ALogP 4.92, HBA 10, HBD 2, PSA 125.69, QED 0.25
Compound (SMILES): COc1cc(OC)cc(N(C/C=C\c2ncccc2OC)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MCUVUHFGOBRXMR-SREVYHEPSA-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 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 508.58, ALogP 5.3, HBA 9, HBD 0, PSA 87.42, QED 0.27
Compound (SMILES): COc1cc(OC)cc(N(CCNC2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: CZKFBZFMVHZPQK-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 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 472.59, ALogP 4.72, HBA 8, HBD 1, PSA 77.33, QED 0.38
Compound (SMILES): Cc1cc(C#N)cc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c12
InChIKey: PYRAOPWSNMWMMM-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 323.4, ALogP 2.99, HBA 4, HBD 1, PSA 69.12, QED 0.88
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cc(C(N)=O)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YXAFWGPKAAKJHB-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 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 519.57, ALogP 3.73, HBA 9, HBD 1, PSA 121.28, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(Cc2csc(C)n2)c2ccc3ncc(-c4cnn(CCN5CCNCC5)c4)nc3c2)c1
InChIKey: KYDPEBSICGOHJT-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 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 570.72, ALogP 4.52, HBA 11, HBD 1, PSA 93.46, QED 0.26
Compound (SMILES): COc1cc(OC)cc(N(CCn2cccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: XPKLWQVCOXZZKV-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 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 455.52, ALogP 4.08, HBA 9, HBD 0, PSA 83.12, QED 0.35
Compound (SMILES): CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(C(=O)O)cn4)c3)C(=O)N2C)cc1
InChIKey: ZJQWORQRPDYKRS-KGQWDEOMSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to auto-inhibited human CSF1R expressed in Escherichia coli BL21 cells incubated for 1 hr by active site directed binding competition assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 459.53, ALogP 4.71, HBA 7, HBD 2, PSA 107.78, QED 0.51
Compound (SMILES): CCOC(=O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: YVNMVJWJGAAQLE-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 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 447.5, ALogP 3.75, HBA 9, HBD 0, PSA 91.6, QED 0.38
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(CCCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MLUFVERLBQGOEV-XERRXZQWSA-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 = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 419.49, ALogP 3.57, HBA 8, HBD 1, PSA 85.53, QED 0.47
Compound (SMILES): C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cncs3)c2c(=O)n1-c1ccccc1
InChIKey: VLBCDBMQYLNSLY-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: PI3K-delta Selective Assay: A compound's ability in selectively inhibiting PI3K-δ can be assessed using RAJI cells, i.e., B lymphocyte cells derived from lymphoma patients. Briefly, serum-starved RAJI cells are stimulated with anti-human IgM, thereby causing signaling through the B-cell receptors, as described in, for example, He et al., Leukemia Research (2009) 33: 798-802. B-cell receptor signaling is important for the activation, differentiation, and survival of B cells and certain B-cell derived cancers. Reduction of phospho-AKT is indicative of compounds that may inhibit B-cell proliferation and function in certain diseases. By monitoring the reduction of phospho-AKT in stimulated RAJI cells (using for example, phospho-AKT antibodies), a compound's potential efficacy in selectively inhibiting PI3Kδ can be assessed.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 531.6, ALogP 3.96, HBA 9, HBD 2, PSA 120.2, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(Cc2cn(CCO)nn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: KFKMPCWDJDVUQL-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 = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 486.54, ALogP 2.97, HBA 11, HBD 1, PSA 116.24, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CCCNC(C)(C)CF)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SXYFYNVZTYNDKV-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.6, ALogP 4.91, HBA 8, HBD 1, PSA 77.33, QED 0.3
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC[C@H]2CC#N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: QDLMCOSRVJITKF-FTBISJDPSA-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 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 511.63, ALogP 4.95, HBA 9, HBD 0, PSA 92.33, QED 0.3
Compound (SMILES): O=c1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3nccs3)ccc2[nH]1
InChIKey: NLIJQLLYUVUMPM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 10 to 30 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.06, ALogP 5.54, HBA 6, HBD 2, PSA 95.16, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N(CCNS(C)(=O)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YZRSMWKLOJZVAD-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 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 482.57, ALogP 2.73, HBA 9, HBD 1, PSA 111.47, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(F)F
InChIKey: XHBINYIIFGVWSM-VNTMZGSJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: AlphaScreen Assay: In AlphaScreen, when the donor and acceptor beads are close in proximity, a series of photochemical events will give rise to a fluorescent signal upon light activation. Here we use biotinylated poly-(Glu, Tyr) 4:1 as the kinase substrate, streptavidin-coated donor beads and anti-phosphortyrosine antibody PY100-coated acceptor beads. Upon phosphorylation, the peptide substrate can bind to both donor and acceptor beads, thus gives rise to fluorescence. Compounds, ATP, biotinylated poly-(Glu, Tyr) and kinases are mixed in a volume of 20 μL for 1 hr at ambient temperature using Greiner 384-well white clear bottom medium binding plates. Then 10 uL solution containing 15-30 mg/mL AlphaScreen beads, 75 mM Hepes, pH 7.4, 300 mM NaCl, 120 mM EDTA, 0.3% BSA and 0.03% Tween-20 is added to each well. After 2-16 hr incubation of the beads, plates are read in a Perkin Elmer AlphaQuest reader (available from PerkinElmer Life and Analytical Sciences, Inc., of Boston Mass.).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 558.76, ALogP 4.95, HBA 8, HBD 1, PSA 83.96, QED 0.44
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2ncccc2OC)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1
InChIKey: SRWBBPJNBPSOFD-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 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 534.62, ALogP 5.68, HBA 9, HBD 0, PSA 87.42, QED 0.23
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1.O=C(O)C(F)(F)F
InChIKey: FTLYVYRWTXLATF-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 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 489.62, ALogP 4, HBA 9, HBD 2, PSA 103.35, QED 0.31
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cncnc4)cc23)c1F
InChIKey: PDZUTJYMOJFETL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BQ as substrate after 30 mins
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 457.46, ALogP 3.68, HBA 6, HBD 2, PSA 117.7, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CC#CC2(O)CNC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: JWSLDBSDJDFRSK-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 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 470.53, ALogP 2.52, HBA 9, HBD 2, PSA 97.56, QED 0.42
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN2CCC[C@H]2CO1
InChIKey: AFHNMWQBLLGGSP-KBPBESRZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: AlphaScreen Assay: In AlphaScreen, when the donor and acceptor beads are close in proximity, a series of photochemical events will give rise to a fluorescent signal upon light activation. Here we use biotinylated poly-(Glu, Tyr) 4:1 as the kinase substrate, streptavidin-coated donor beads and anti-phosphortyrosine antibody PY100-coated acceptor beads. Upon phosphorylation, the peptide substrate can bind to both donor and acceptor beads, thus gives rise to fluorescence. Compounds, ATP, biotinylated poly-(Glu, Tyr) and kinases are mixed in a volume of 20 μL for 1 hr at ambient temperature using Greiner 384-well white clear bottom medium binding plates. Then 10 uL solution containing 15-30 mg/mL AlphaScreen beads, 75 mM Hepes, pH 7.4, 300 mM NaCl, 120 mM EDTA, 0.3% BSA and 0.03% Tween-20 is added to each well. After 2-16 hr incubation of the beads, plates are read in a Perkin Elmer AlphaQuest reader (available from PerkinElmer Life and Analytical Sciences, Inc., of Boston Mass.).
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 476.91, ALogP 4.56, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): COc1cc(OC)cc(N(CCCN)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1
InChIKey: XAJGMXLLRBDBQT-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 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 448.53, ALogP 2.99, HBA 9, HBD 2, PSA 111.55, QED 0.38
Compound (SMILES): CNC1CCN(CCCN(c2cc(OC)cc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)C1.Cl
InChIKey: ACJGNAWZBBEJBZ-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 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 501.64, ALogP 3.87, HBA 9, HBD 1, PSA 80.57, QED 0.35
Compound (SMILES): COc1cc(OC)c(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: BAPFBTJYCKDGNL-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 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 439.9, ALogP 3.83, HBA 8, HBD 1, PSA 85.53, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cc(OC)nc(OC)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YXSZZTIBRREMPU-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.58, ALogP 4.04, HBA 11, HBD 0, PSA 109.54, QED 0.27
Compound (SMILES): COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)[C@@H](C)CN)c1
InChIKey: SOYCCBHGJYSWNQ-HNNXBMFYSA-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 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 418.5, ALogP 3.53, HBA 8, HBD 1, PSA 91.32, QED 0.49
Compound (SMILES): COc1cc(OC)cc(N(CCCN)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1
InChIKey: DIDLAUMNKKUFSF-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 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 510.62, ALogP 3.04, HBA 10, HBD 1, PSA 125.46, QED 0.32
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIKey: UCIXIQRCAGGOJY-AJQTZOPKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.71, ALogP 3.93, HBA 5, HBD 4, PSA 122.55, QED 0.18
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC1CN(CCCCCC#N)CCO1
InChIKey: AVADFQHEIADTFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-fused KDR (D807 to V1356 residues) expressed in baculovirus infected Escherichia coli or insect Sf9 cells using poly-EY as substrate after 240 mins by luciferase coupled chemiluminescence assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 530.46, ALogP 5.85, HBA 8, HBD 1, PSA 92.53, QED 0.31
Compound (SMILES): CCS(=O)(=O)c1cc(Nc2ncc(F)c(N(Cc3ccccc3C#N)c3cc(CO)ccc3C)n2)ccc1N1CCN(C)CC1
InChIKey: WPFLVPJXKWCRQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of N-terminal his6-tagged recombinant full-length human LYN expressed in baculovirus infected Sf21 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 629.76, ALogP 4.92, HBA 10, HBD 2, PSA 125.69, QED 0.25
Compound (SMILES): COc1cc(OC)cc(N(C/C=C\c2ncccc2OC)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MCUVUHFGOBRXMR-SREVYHEPSA-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 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 508.58, ALogP 5.3, HBA 9, HBD 0, PSA 87.42, QED 0.27
Compound (SMILES): COc1cc(OC)cc(N(CCNC2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: CZKFBZFMVHZPQK-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 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 472.59, ALogP 4.72, HBA 8, HBD 1, PSA 77.33, QED 0.38
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cc(C(N)=O)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YXAFWGPKAAKJHB-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 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 519.57, ALogP 3.73, HBA 9, HBD 1, PSA 121.28, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(Cc2csc(C)n2)c2ccc3ncc(-c4cnn(CCN5CCNCC5)c4)nc3c2)c1
InChIKey: KYDPEBSICGOHJT-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 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 570.72, ALogP 4.52, HBA 11, HBD 1, PSA 93.46, QED 0.26
Compound (SMILES): COc1cc(OC)cc(N(CCn2cccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: XPKLWQVCOXZZKV-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 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 455.52, ALogP 4.08, HBA 9, HBD 0, PSA 83.12, QED 0.35
Compound (SMILES): CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(C(=O)O)cn4)c3)C(=O)N2C)cc1
InChIKey: ZJQWORQRPDYKRS-KGQWDEOMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of His-tagged human Aurora A kinase (122 to 40 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells using biotinylated STK2 substrate incubated for 30 mins in presence of 2 uM TPX2 by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.53, ALogP 4.71, HBA 7, HBD 2, PSA 107.78, QED 0.51
Compound (SMILES): CCOC(=O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: YVNMVJWJGAAQLE-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 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 447.5, ALogP 3.75, HBA 9, HBD 0, PSA 91.6, QED 0.38
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(CCCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MLUFVERLBQGOEV-XERRXZQWSA-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 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 419.49, ALogP 3.57, HBA 8, HBD 1, PSA 85.53, QED 0.47
Compound (SMILES): C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cncs3)c2c(=O)n1-c1ccccc1
InChIKey: VLBCDBMQYLNSLY-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: PI3K-gamma Selective Assay: A compound's ability in selectively inhibiting PI3K-γ can be assessed using RAW264.7 macrophages. Briefly, serum-starved RAW264.7 cells are stimulated with a known GPCR agonist C5a. See, e.g., Camps et al., Nature Medicine (2005) 11(9):936-943. Cells can be treated with test compounds prior to, simultaneously with, or subsequent to the stimulation by C5a. RAW 264.7 cells respond to the complement component fragment C5a through activation of the C5a receptor, and the C5a receptor activates macrophages and induces cell migration. Test compounds' ability to inhibit C5a-mediated AKT phosphorylation is indicative of selective inhibition of PI3K-γ. Thus, by monitoring the reduction of phospho-AKT in stimulated RAW 264.7 cells (using for example, phospho-AKT antibodies), a compound's potential efficacy in selectively inhibiting PI3Kγ can be assessed.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 531.6, ALogP 3.96, HBA 9, HBD 2, PSA 120.2, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(Cc2cn(CCO)nn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: KFKMPCWDJDVUQL-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 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 486.54, ALogP 2.97, HBA 11, HBD 1, PSA 116.24, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CCCNC(C)(C)CF)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SXYFYNVZTYNDKV-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 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 492.6, ALogP 4.91, HBA 8, HBD 1, PSA 77.33, QED 0.3
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC[C@H]2CC#N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: QDLMCOSRVJITKF-FTBISJDPSA-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 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 511.63, ALogP 4.95, HBA 9, HBD 0, PSA 92.33, QED 0.3
Compound (SMILES): O=c1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3nccs3)ccc2[nH]1
InChIKey: NLIJQLLYUVUMPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 receptor expressed in CHO-K1 cell membranes
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 583.06, ALogP 5.54, HBA 6, HBD 2, PSA 95.16, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N(CCNS(C)(=O)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YZRSMWKLOJZVAD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 482.57, ALogP 2.73, HBA 9, HBD 1, PSA 111.47, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2ncccc2OC)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1
InChIKey: SRWBBPJNBPSOFD-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 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 534.62, ALogP 5.68, HBA 9, HBD 0, PSA 87.42, QED 0.23
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1.O=C(O)C(F)(F)F
InChIKey: FTLYVYRWTXLATF-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 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 489.62, ALogP 4, HBA 9, HBD 2, PSA 103.35, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N(CC#CC2(O)CNC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: JWSLDBSDJDFRSK-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 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 470.53, ALogP 2.52, HBA 9, HBD 2, PSA 97.56, QED 0.42
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN2CCC[C@H]2CO1
InChIKey: AFHNMWQBLLGGSP-KBPBESRZSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: AlphaScreen Assay: In AlphaScreen, when the donor and acceptor beads are close in proximity, a series of photochemical events will give rise to a fluorescent signal upon light activation. Here we use biotinylated poly-(Glu, Tyr) 4:1 as the kinase substrate, streptavidin-coated donor beads and anti-phosphortyrosine antibody PY100-coated acceptor beads. Upon phosphorylation, the peptide substrate can bind to both donor and acceptor beads, thus gives rise to fluorescence. Compounds, ATP, biotinylated poly-(Glu, Tyr) and kinases are mixed in a volume of 20 μL for 1 hr at ambient temperature using Greiner 384-well white clear bottom medium binding plates. Then 10 uL solution containing 15-30 mg/mL AlphaScreen beads, 75 mM Hepes, pH 7.4, 300 mM NaCl, 120 mM EDTA, 0.3% BSA and 0.03% Tween-20 is added to each well. After 2-16 hr incubation of the beads, plates are read in a Perkin Elmer AlphaQuest reader (available from PerkinElmer Life and Analytical Sciences, Inc., of Boston Mass.).
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 476.91, ALogP 4.56, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): COc1cc(OC)cc(N(CCCN)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1
InChIKey: XAJGMXLLRBDBQT-UHFFFAOYSA-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 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 448.53, ALogP 2.99, HBA 9, HBD 2, PSA 111.55, QED 0.38
Compound (SMILES): CNC1CCN(CCCN(c2cc(OC)cc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)C1.Cl
InChIKey: ACJGNAWZBBEJBZ-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 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 501.64, ALogP 3.87, HBA 9, HBD 1, PSA 80.57, QED 0.35
Compound (SMILES): COc1cc(OC)c(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: BAPFBTJYCKDGNL-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 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 439.9, ALogP 3.83, HBA 8, HBD 1, PSA 85.53, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cc(OC)nc(OC)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YXSZZTIBRREMPU-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.58, ALogP 4.04, HBA 11, HBD 0, PSA 109.54, QED 0.27
Compound (SMILES): COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)[C@@H](C)CN)c1
InChIKey: SOYCCBHGJYSWNQ-HNNXBMFYSA-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 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 418.5, ALogP 3.53, HBA 8, HBD 1, PSA 91.32, QED 0.49
Compound (SMILES): COc1cc(OC)cc(N(CCCN)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1
InChIKey: DIDLAUMNKKUFSF-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 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 510.62, ALogP 3.04, HBA 10, HBD 1, PSA 125.46, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1cc(Nc2ncc(F)c(N(Cc3ccccc3C#N)c3cc(CO)ccc3C)n2)ccc1N1CCN(C)CC1
InChIKey: WPFLVPJXKWCRQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of N-terminal 6His-tagged recombinant human PAK2 (3-end residues) expressed in Escherichia coli
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 629.76, ALogP 4.92, HBA 10, HBD 2, PSA 125.69, QED 0.25
Compound (SMILES): COc1cc(OC)cc(N(C/C=C\c2ncccc2OC)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MCUVUHFGOBRXMR-SREVYHEPSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.58, ALogP 5.3, HBA 9, HBD 0, PSA 87.42, QED 0.27
Compound (SMILES): COc1cc(OC)cc(N(CCNC2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: CZKFBZFMVHZPQK-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 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 472.59, ALogP 4.72, HBA 8, HBD 1, PSA 77.33, QED 0.38
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cc(C(N)=O)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YXAFWGPKAAKJHB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 519.57, ALogP 3.73, HBA 9, HBD 1, PSA 121.28, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(Cc2csc(C)n2)c2ccc3ncc(-c4cnn(CCN5CCNCC5)c4)nc3c2)c1
InChIKey: KYDPEBSICGOHJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 570.72, ALogP 4.52, HBA 11, HBD 1, PSA 93.46, QED 0.26
Compound (SMILES): COc1cc(OC)cc(N(CCn2cccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: XPKLWQVCOXZZKV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 455.52, ALogP 4.08, HBA 9, HBD 0, PSA 83.12, QED 0.35
Compound (SMILES): CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(C(=O)O)cn4)c3)C(=O)N2C)cc1
InChIKey: ZJQWORQRPDYKRS-KGQWDEOMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase autophosphorylation at Thr288 in human HeLa Kyoto cells incubated for 20 hrs
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 459.53, ALogP 4.71, HBA 7, HBD 2, PSA 107.78, QED 0.51
Compound (SMILES): CCOC(=O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: YVNMVJWJGAAQLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 447.5, ALogP 3.75, HBA 9, HBD 0, PSA 91.6, QED 0.38
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(CCCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MLUFVERLBQGOEV-XERRXZQWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 419.49, ALogP 3.57, HBA 8, HBD 1, PSA 85.53, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(Cc2cn(CCO)nn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: KFKMPCWDJDVUQL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 486.54, ALogP 2.97, HBA 11, HBD 1, PSA 116.24, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CCCNC(C)(C)CF)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SXYFYNVZTYNDKV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 492.6, ALogP 4.91, HBA 8, HBD 1, PSA 77.33, QED 0.3
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC[C@H]2CC#N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: QDLMCOSRVJITKF-FTBISJDPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.63, ALogP 4.95, HBA 9, HBD 0, PSA 92.33, QED 0.3
Compound (SMILES): COc1cc(OC)cc(N(CCNS(C)(=O)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YZRSMWKLOJZVAD-UHFFFAOYSA-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 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 482.57, ALogP 2.73, HBA 9, HBD 1, PSA 111.47, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2ncccc2OC)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1
InChIKey: SRWBBPJNBPSOFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 534.62, ALogP 5.68, HBA 9, HBD 0, PSA 87.42, QED 0.23
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1.O=C(O)C(F)(F)F
InChIKey: FTLYVYRWTXLATF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 489.62, ALogP 4, HBA 9, HBD 2, PSA 103.35, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N(CC#CC2(O)CNC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: JWSLDBSDJDFRSK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 470.53, ALogP 2.52, HBA 9, HBD 2, PSA 97.56, QED 0.42
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN2CCC[C@H]2CO1
InChIKey: AFHNMWQBLLGGSP-KBPBESRZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: AlphaScreen Assay: In AlphaScreen, when the donor and acceptor beads are close in proximity, a series of photochemical events will give rise to a fluorescent signal upon light activation. Here we use biotinylated poly-(Glu, Tyr) 4:1 as the kinase substrate, streptavidin-coated donor beads and anti-phosphortyrosine antibody PY100-coated acceptor beads. Upon phosphorylation, the peptide substrate can bind to both donor and acceptor beads, thus gives rise to fluorescence. Compounds, ATP, biotinylated poly-(Glu, Tyr) and kinases are mixed in a volume of 20 μL for 1 hr at ambient temperature using Greiner 384-well white clear bottom medium binding plates. Then 10 uL solution containing 15-30 mg/mL AlphaScreen beads, 75 mM Hepes, pH 7.4, 300 mM NaCl, 120 mM EDTA, 0.3% BSA and 0.03% Tween-20 is added to each well. After 2-16 hr incubation of the beads, plates are read in a Perkin Elmer AlphaQuest reader (available from PerkinElmer Life and Analytical Sciences, Inc., of Boston Mass.).
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 476.91, ALogP 4.56, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): COc1cc(OC)cc(N(CCCN)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1
InChIKey: XAJGMXLLRBDBQT-UHFFFAOYSA-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 448.53, ALogP 2.99, HBA 9, HBD 2, PSA 111.55, QED 0.38
Compound (SMILES): CNC1CCN(CCCN(c2cc(OC)cc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)C1.Cl
InChIKey: ACJGNAWZBBEJBZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 501.64, ALogP 3.87, HBA 9, HBD 1, PSA 80.57, QED 0.35
Compound (SMILES): COc1cc(OC)c(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: BAPFBTJYCKDGNL-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 = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 439.9, ALogP 3.83, HBA 8, HBD 1, PSA 85.53, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cc(OC)nc(OC)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YXSZZTIBRREMPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.58, ALogP 4.04, HBA 11, HBD 0, PSA 109.54, QED 0.27
Compound (SMILES): COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)[C@@H](C)CN)c1
InChIKey: SOYCCBHGJYSWNQ-HNNXBMFYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.5, ALogP 3.53, HBA 8, HBD 1, PSA 91.32, QED 0.49
Compound (SMILES): COc1cc(OC)cc(N(CCCN)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1
InChIKey: DIDLAUMNKKUFSF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 510.62, ALogP 3.04, HBA 10, HBD 1, PSA 125.46, QED 0.32
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIKey: UCIXIQRCAGGOJY-AJQTZOPKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Enzymatic Activity Assay: Human serine protease enzymes plasmin, thrombin, trypsin, Factor Xa and Factor XIIa were assayed for enzymatic activity using an appropriate fluorogenic substrate. Protease activity was measured by monitoring the accumulation of liberated fluorescence from the substrate over 5 minutes.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 578.71, ALogP 3.93, HBA 5, HBD 4, PSA 122.55, QED 0.18
Compound (SMILES): CCS(=O)(=O)c1cc(Nc2ncc(F)c(N(Cc3ccccc3C#N)c3cc(CO)ccc3C)n2)ccc1N1CCN(C)CC1
InChIKey: WPFLVPJXKWCRQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of N-terminal 6His-tagged full length recombinant human YES expressed in baculovirus expression system
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 629.76, ALogP 4.92, HBA 10, HBD 2, PSA 125.69, QED 0.25
Compound (SMILES): COc1cc(OC)cc(N(C/C=C\c2ncccc2OC)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MCUVUHFGOBRXMR-SREVYHEPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 508.58, ALogP 5.3, HBA 9, HBD 0, PSA 87.42, QED 0.27
Compound (SMILES): COc1cc(OC)cc(N(CCNC2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: CZKFBZFMVHZPQK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.59, ALogP 4.72, HBA 8, HBD 1, PSA 77.33, QED 0.38
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cc(C(N)=O)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YXAFWGPKAAKJHB-UHFFFAOYSA-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 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 519.57, ALogP 3.73, HBA 9, HBD 1, PSA 121.28, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(Cc2csc(C)n2)c2ccc3ncc(-c4cnn(CCN5CCNCC5)c4)nc3c2)c1
InChIKey: KYDPEBSICGOHJT-UHFFFAOYSA-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 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 570.72, ALogP 4.52, HBA 11, HBD 1, PSA 93.46, QED 0.26
Compound (SMILES): COc1cc(OC)cc(N(CCn2cccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: XPKLWQVCOXZZKV-UHFFFAOYSA-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 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 455.52, ALogP 4.08, HBA 9, HBD 0, PSA 83.12, QED 0.35
Compound (SMILES): CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(C(=O)O)cn4)c3)C(=O)N2C)cc1
InChIKey: ZJQWORQRPDYKRS-KGQWDEOMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase in human HeLa Kyoto cells assessed as induction of defective chromosome alignment during metaphase incubated for 20 hrs
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 459.53, ALogP 4.71, HBA 7, HBD 2, PSA 107.78, QED 0.51
Compound (SMILES): CCOC(=O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: YVNMVJWJGAAQLE-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.5, ALogP 3.75, HBA 9, HBD 0, PSA 91.6, QED 0.38
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(CCCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MLUFVERLBQGOEV-XERRXZQWSA-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 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 419.49, ALogP 3.57, HBA 8, HBD 1, PSA 85.53, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(Cc2cn(CCO)nn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: KFKMPCWDJDVUQL-UHFFFAOYSA-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 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 486.54, ALogP 2.97, HBA 11, HBD 1, PSA 116.24, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CCCNC(C)(C)CF)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SXYFYNVZTYNDKV-UHFFFAOYSA-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.6, ALogP 4.91, HBA 8, HBD 1, PSA 77.33, QED 0.3
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC[C@H]2CC#N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: QDLMCOSRVJITKF-FTBISJDPSA-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 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 511.63, ALogP 4.95, HBA 9, HBD 0, PSA 92.33, QED 0.3
Compound (SMILES): COc1cc(OC)cc(N(CCNS(C)(=O)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YZRSMWKLOJZVAD-UHFFFAOYSA-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 482.57, ALogP 2.73, HBA 9, HBD 1, PSA 111.47, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2ncccc2OC)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1
InChIKey: SRWBBPJNBPSOFD-UHFFFAOYSA-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 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 534.62, ALogP 5.68, HBA 9, HBD 0, PSA 87.42, QED 0.23