lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)cc(N(CC(NC(C)C)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: OKTZBKLVRWLMBJ-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 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 488.64, ALogP 5.21, HBA 8, HBD 1, PSA 77.33, QED 0.33
Compound (SMILES): CN(C)c1cccc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: ZNDKJNBPORYMQR-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.51, ALogP 4.64, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(CC#CC2(O)CCN(C(=O)OC(C)(C)C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.O=C(O)C(=O)O
InChIKey: NXLVPTVLMOJPJY-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 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 598.7, ALogP 4.95, HBA 10, HBD 1, PSA 115.07, QED 0.31
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(SC)nc4)cc23)c1F
InChIKey: YHJWUNOHRFFMNE-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 503.56, ALogP 4.4, HBA 7, HBD 2, PSA 117.7, QED 0.21
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2ccccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: JRDGKLCLEFCXSH-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 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 476.54, ALogP 4.63, HBA 8, HBD 0, PSA 78.19, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: NRHOUXIOIPPPMR-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 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 458.57, ALogP 4.28, HBA 8, HBD 0, PSA 68.54, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C2COC2)c1
InChIKey: ONSIKNVJAKVKOG-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 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 417.47, ALogP 3.58, HBA 8, HBD 0, PSA 74.53, QED 0.47
Compound (SMILES): COc1cc(OCCO)cc(N(CCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: UWEWBDWQUZMSKJ-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 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 434.5, ALogP 2.51, HBA 9, HBD 2, PSA 111.55, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CC(O)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SBMUXRCSESCJIO-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 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 447.54, ALogP 4.2, HBA 8, HBD 1, PSA 85.53, QED 0.43
Compound (SMILES): COCCn1cc(-c2cnc3ccc(N(Cc4cc(C)no4)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIKey: SYVJHJOWIMUQMA-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 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 500.56, ALogP 4.79, HBA 10, HBD 0, PSA 100.56, QED 0.27
Compound (SMILES): CC(C)Oc1ccc(Nc2nc(=O)n(CC(C)(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIKey: CAYYASMSWISXDA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.95, ALogP 3.89, HBA 8, HBD 2, PSA 115.45, QED 0.45
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CCCOC)cc4)cc23)c1F
InChIKey: ZMIRSJROOOVBFH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.59, ALogP 5.47, HBA 5, HBD 2, PSA 101.15, QED 0.2
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(=O)NCCO)c4)nc3c2)c1
InChIKey: WAKJUGXHBUNUIT-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 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 502.58, ALogP 3.17, HBA 9, HBD 2, PSA 114.63, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCN5CCNCC5)c4)nc3c2)c1.Cl
InChIKey: UTRCUCHWVOMQOQ-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 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 513.65, ALogP 3.96, HBA 9, HBD 1, PSA 80.57, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: PIOVDHZNDKMBCX-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 494.55, ALogP 4.91, HBA 7, HBD 1, PSA 79.4, QED 0.35
Compound (SMILES): COc1cc(OC)c(Cl)c(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: QGTZGRJGVNFBKB-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 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 481, ALogP 4.84, HBA 8, HBD 1, PSA 77.33, QED 0.37
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@H]1C[C@@H](O)CN1C(=O)Nc1ccc(Cl)cc1
InChIKey: DMYZJLOWGSRVKP-RTBURBONSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 458.9, ALogP 2.31, HBA 5, HBD 3, PSA 111.21, QED 0.65
Compound (SMILES): COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN2CCC[C@H]2C(=O)N1
InChIKey: OEGXYNWEJSFYPO-SJCJKPOMSA-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 550.82, ALogP 4.28, HBA 7, HBD 2, PSA 88.61, QED 0.44
Compound (SMILES): COCCn1cc(-c2cnc3ccc(N(CC4CC4)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIKey: DFRRHNQYSACYDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (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 459.55, ALogP 4.71, HBA 8, HBD 0, PSA 74.53, QED 0.34
Compound (SMILES): COC(c1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIKey: OSRKPRHWTFIMHG-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Biological Assay: The ability of a compound to block the intracellular release of calcium mediated by PK1 in RBL2H3 cells expressing human PKR1 receptors is determined as a measure of the compound's antagonist activity in vitro.Approximately 10,000 cells per assay well are seeded in normal culture medium in a 384 well plate (Corning). Twenty-four hours after seeding, the cells are loaded with a calcium sensitive fluorescent dye by replacing the culture medium with assay buffer (1× Hanks buffered saline, 25 mM HEPES, 0.1% w/v fatty acid free BSA (bovine serum albumin), pH 7.4) containing 1 mM probenecid and 1× Calcium 5 Reagent (Molecular Devices). Cells are incubated at 37° C. for 1 hour to allow for dye uptake.To test for antagonist activity, test compounds at a final concentration range between 0.32 nM-10 μM (diluted in assay buffer) are added to the assay wells and allowed to incubate for 10 minutes prior to stimulation with PK1. After incubation with test compounds the assay plate is placed in a FLIPR Tetra (Molecular Devices) and PK1 (diluted in assay buffer) is added at the determined EC80 concentration (final). Ligand-dependent changes in intracellular calcium levels are determined by measuring changes in fluorescence of the dye at 525 nM following to excitation at 485 nM.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.93, ALogP 3.47, HBA 4, HBD 1, PSA 75.29, QED 0.84
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(O)cc4)ccc3o2)cc1)c1ccc(O)cc1
InChIKey: RQNGIDXZVIWXLT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 537.58, ALogP 4.51, HBA 8, HBD 4, PSA 158.83, QED 0.24
Compound (SMILES): CNC(=O)c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: DWYOHTOJNHEEEC-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 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.5, ALogP 3.94, HBA 6, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cnc(N)cn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MCJMDQAWLHQTAP-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 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 492.54, ALogP 3.61, HBA 10, HBD 1, PSA 117.1, QED 0.35
Compound (SMILES): COc1cccc(OC[C@@H]2CN(CCN3CCc4ccccc43)CCO2)c1
InChIKey: ROKNCKQMECSPFV-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q02152
Assay: Radioligand Binding Assay: The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.unc.edu/UNC-CH %20Protocol %20Book.pdf. A. Serotonin receptors: 5-HT1A, 5-HT1B, 5-HT1D, 5-HT1E, 5-HT2A, 5-HT2B, 5-HT2C, 5-HT3, 5-HT5A, 5-HT6 and 5-HT7. Assay Buffer: Standard Binding Buffer (50 mM Tris-HCl, 10 mM MgCl2, 1 mM EDTA, pH 7.4) Membrane Fraction Source: Transiently or stably transfected cell lines (e.g., HEK293, COS, CHO, NIH3T3). Protocol adapted from Roth et al. (1986), J. Pharmacol. Exp. Ther., 238(2): 480-485; and Roth et al. (1994), J. Pharmacol. Exp. Ther., 268(3): 1403-1410. Adrenergic Receptors: alpha1A, alpha1B, alpha2A, alpha2B, alpha2C, beta1, beta2, beta3 Assay Buffers: For alpha1 receptors, alpha1 Binding Buffer (20 mM Tris-HCl, 145 mM NaCl, pH 7.4); for alpha2 receptors, alpha2 Binding Buffer (50 mM Tris-HCl, 5 mM MgCl2, pH 7.7); for beta receptors.
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 368.48, ALogP 2.84, HBA 5, HBD 0, PSA 34.17, QED 0.75
Compound (SMILES): COc1cc(OC)cc(N(Cc2ccc(Cl)s2)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1
InChIKey: MLQQTOJZLDQPMV-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 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 522.03, ALogP 5.56, HBA 9, HBD 1, PSA 85.53, QED 0.27
Compound (SMILES): CCc1c(-c2cnc3ccc(N(CCO)c4cc(OC)cc(OC)c4)cc3n2)cnn1C
InChIKey: QMHOAFNGBZAYPM-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 433.51, ALogP 3.74, HBA 8, HBD 1, PSA 85.53, QED 0.45
Compound (SMILES): Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1
InChIKey: XCIGZBVOUQVIPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.52, ALogP 2.03, HBA 10, HBD 2, PSA 109.73, QED 0.48
Compound (SMILES): C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIKey: XUMALORDVCFWKV-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to human recombinant full length N-terminal His-tagged PI3Kgamma expressed in Sf9 insect cells by equilibrium fluorescence titration analysis
Measurement: Kd = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 528.58, ALogP 3.24, HBA 9, HBD 2, PSA 125.13, QED 0.34
Compound (SMILES): COCC(O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C(C)C)c3)nc2c1
InChIKey: WOMBJJKPVIDFFI-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 477.57, ALogP 4.24, HBA 9, HBD 1, PSA 94.76, QED 0.36
Compound (SMILES): CNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CCS(C)(=O)=O)c3)nc2c1
InChIKey: NXQWBKIKMLKVOS-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 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 510.62, ALogP 2.91, HBA 10, HBD 1, PSA 111.47, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CC(NC(C)C)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: OKTZBKLVRWLMBJ-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 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 488.64, ALogP 5.21, HBA 8, HBD 1, PSA 77.33, QED 0.33
Compound (SMILES): CN(C)c1cccc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: ZNDKJNBPORYMQR-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 398.51, ALogP 4.64, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(CC#CC2(O)CCN(C(=O)OC(C)(C)C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.O=C(O)C(=O)O
InChIKey: NXLVPTVLMOJPJY-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 598.7, ALogP 4.95, HBA 10, HBD 1, PSA 115.07, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2ccccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: JRDGKLCLEFCXSH-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 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 476.54, ALogP 4.63, HBA 8, HBD 0, PSA 78.19, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: NRHOUXIOIPPPMR-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 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 458.57, ALogP 4.28, HBA 8, HBD 0, PSA 68.54, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C2COC2)c1
InChIKey: ONSIKNVJAKVKOG-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.47, ALogP 3.58, HBA 8, HBD 0, PSA 74.53, QED 0.47
Compound (SMILES): COc1cc(OCCO)cc(N(CCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: UWEWBDWQUZMSKJ-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 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 434.5, ALogP 2.51, HBA 9, HBD 2, PSA 111.55, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CC(O)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SBMUXRCSESCJIO-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 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 447.54, ALogP 4.2, HBA 8, HBD 1, PSA 85.53, QED 0.43
Compound (SMILES): COCCn1cc(-c2cnc3ccc(N(Cc4cc(C)no4)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIKey: SYVJHJOWIMUQMA-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 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 500.56, ALogP 4.79, HBA 10, HBD 0, PSA 100.56, QED 0.27
Compound (SMILES): CC(C)Oc1ccc(Nc2nc(=O)n(CC(C)(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIKey: CAYYASMSWISXDA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.95, ALogP 3.89, HBA 8, HBD 2, PSA 115.45, QED 0.45
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(=O)NCCO)c4)nc3c2)c1
InChIKey: WAKJUGXHBUNUIT-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 502.58, ALogP 3.17, HBA 9, HBD 2, PSA 114.63, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCN5CCNCC5)c4)nc3c2)c1.Cl
InChIKey: UTRCUCHWVOMQOQ-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 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 513.65, ALogP 3.96, HBA 9, HBD 1, PSA 80.57, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: PIOVDHZNDKMBCX-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 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 494.55, ALogP 4.91, HBA 7, HBD 1, PSA 79.4, QED 0.35
Compound (SMILES): COc1cc(OC)c(Cl)c(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: QGTZGRJGVNFBKB-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 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 481, ALogP 4.84, HBA 8, HBD 1, PSA 77.33, QED 0.37
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@H]1C[C@@H](O)CN1C(=O)Nc1ccc(Cl)cc1
InChIKey: DMYZJLOWGSRVKP-RTBURBONSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.877 nM (pChEMBL 9.0600004196167)
Descriptors: MW 458.9, ALogP 2.31, HBA 5, HBD 3, PSA 111.21, QED 0.65
Compound (SMILES): COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN2CCC[C@H]2C(=O)N1
InChIKey: OEGXYNWEJSFYPO-SJCJKPOMSA-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 550.82, ALogP 4.28, HBA 7, HBD 2, PSA 88.61, QED 0.44
Compound (SMILES): COCCn1cc(-c2cnc3ccc(N(CC4CC4)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIKey: DFRRHNQYSACYDX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (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 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 4.71, HBA 8, HBD 0, PSA 74.53, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(O)cc4)ccc3o2)cc1)c1ccc(O)cc1
InChIKey: RQNGIDXZVIWXLT-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 537.58, ALogP 4.51, HBA 8, HBD 4, PSA 158.83, QED 0.24
Compound (SMILES): CNC(=O)c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: DWYOHTOJNHEEEC-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 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 428.5, ALogP 3.94, HBA 6, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cnc(N)cn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MCJMDQAWLHQTAP-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 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 492.54, ALogP 3.61, HBA 10, HBD 1, PSA 117.1, QED 0.35
Compound (SMILES): COc1cccc(OC[C@@H]2CN(CCN3CCc4ccccc43)CCO2)c1
InChIKey: ROKNCKQMECSPFV-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Mus musculus
UniProt: P34968
Assay: Radioligand Binding Assay: The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.unc.edu/UNC-CH %20Protocol %20Book.pdf. A. Serotonin receptors: 5-HT1A, 5-HT1B, 5-HT1D, 5-HT1E, 5-HT2A, 5-HT2B, 5-HT2C, 5-HT3, 5-HT5A, 5-HT6 and 5-HT7. Assay Buffer: Standard Binding Buffer (50 mM Tris-HCl, 10 mM MgCl2, 1 mM EDTA, pH 7.4) Membrane Fraction Source: Transiently or stably transfected cell lines (e.g., HEK293, COS, CHO, NIH3T3). Protocol adapted from Roth et al. (1986), J. Pharmacol. Exp. Ther., 238(2): 480-485; and Roth et al. (1994), J. Pharmacol. Exp. Ther., 268(3): 1403-1410. Adrenergic Receptors: alpha1A, alpha1B, alpha2A, alpha2B, alpha2C, beta1, beta2, beta3 Assay Buffers: For alpha1 receptors, alpha1 Binding Buffer (20 mM Tris-HCl, 145 mM NaCl, pH 7.4); for alpha2 receptors, alpha2 Binding Buffer (50 mM Tris-HCl, 5 mM MgCl2, pH 7.7); for beta receptors.
Measurement: Ki = 3763 nM (pChEMBL 5.420000076293945)
Descriptors: MW 368.48, ALogP 2.84, HBA 5, HBD 0, PSA 34.17, QED 0.75
Compound (SMILES): COc1cc(OC)cc(N(Cc2ccc(Cl)s2)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1
InChIKey: MLQQTOJZLDQPMV-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 522.03, ALogP 5.56, HBA 9, HBD 1, PSA 85.53, QED 0.27
Compound (SMILES): CCc1c(-c2cnc3ccc(N(CCO)c4cc(OC)cc(OC)c4)cc3n2)cnn1C
InChIKey: QMHOAFNGBZAYPM-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 433.51, ALogP 3.74, HBA 8, HBD 1, PSA 85.53, QED 0.45
Compound (SMILES): Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1
InChIKey: XCIGZBVOUQVIPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 443.52, ALogP 2.03, HBA 10, HBD 2, PSA 109.73, QED 0.48
Compound (SMILES): C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIKey: XUMALORDVCFWKV-IBGZPJMESA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Binding affinity to human recombinant full length N-terminal His6-tagged PI3K p110beta/p85alpha coexpressed in baculovirus infected Sf9 insect cells by equilibrium fluorescence titration analysis
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 528.58, ALogP 3.24, HBA 9, HBD 2, PSA 125.13, QED 0.34
Compound (SMILES): COCC(O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C(C)C)c3)nc2c1
InChIKey: WOMBJJKPVIDFFI-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 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.57, ALogP 4.24, HBA 9, HBD 1, PSA 94.76, QED 0.36
Compound (SMILES): CNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CCS(C)(=O)=O)c3)nc2c1
InChIKey: NXQWBKIKMLKVOS-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 510.62, ALogP 2.91, HBA 10, HBD 1, PSA 111.47, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CC(NC(C)C)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: OKTZBKLVRWLMBJ-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 488.64, ALogP 5.21, HBA 8, HBD 1, PSA 77.33, QED 0.33
Compound (SMILES): CN(C)c1cccc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: ZNDKJNBPORYMQR-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.51, ALogP 4.64, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(CC#CC2(O)CCN(C(=O)OC(C)(C)C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.O=C(O)C(=O)O
InChIKey: NXLVPTVLMOJPJY-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 598.7, ALogP 4.95, HBA 10, HBD 1, PSA 115.07, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2ccccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: JRDGKLCLEFCXSH-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.54, ALogP 4.63, HBA 8, HBD 0, PSA 78.19, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: NRHOUXIOIPPPMR-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 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 458.57, ALogP 4.28, HBA 8, HBD 0, PSA 68.54, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C2COC2)c1
InChIKey: ONSIKNVJAKVKOG-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 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 417.47, ALogP 3.58, HBA 8, HBD 0, PSA 74.53, QED 0.47
Compound (SMILES): COc1cc(OCCO)cc(N(CCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: UWEWBDWQUZMSKJ-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 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 434.5, ALogP 2.51, HBA 9, HBD 2, PSA 111.55, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CC(O)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SBMUXRCSESCJIO-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 447.54, ALogP 4.2, HBA 8, HBD 1, PSA 85.53, QED 0.43
Compound (SMILES): COCCn1cc(-c2cnc3ccc(N(Cc4cc(C)no4)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIKey: SYVJHJOWIMUQMA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 500.56, ALogP 4.79, HBA 10, HBD 0, PSA 100.56, QED 0.27
Compound (SMILES): CC(C)Oc1ccc(Nc2nc(=O)n(CC(C)(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIKey: CAYYASMSWISXDA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.95, ALogP 3.89, HBA 8, HBD 2, PSA 115.45, QED 0.45
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(=O)NCCO)c4)nc3c2)c1
InChIKey: WAKJUGXHBUNUIT-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 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 502.58, ALogP 3.17, HBA 9, HBD 2, PSA 114.63, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCN5CCNCC5)c4)nc3c2)c1.Cl
InChIKey: UTRCUCHWVOMQOQ-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 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 513.65, ALogP 3.96, HBA 9, HBD 1, PSA 80.57, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: PIOVDHZNDKMBCX-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 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 494.55, ALogP 4.91, HBA 7, HBD 1, PSA 79.4, QED 0.35
Compound (SMILES): COc1cc(OC)c(Cl)c(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: QGTZGRJGVNFBKB-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 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 481, ALogP 4.84, HBA 8, HBD 1, PSA 77.33, QED 0.37
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@H]1C[C@@H](O)CN1C(=O)Nc1ccc(Cl)cc1
InChIKey: DMYZJLOWGSRVKP-RTBURBONSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.933 nM (pChEMBL 9.029999732971191)
Descriptors: MW 458.9, ALogP 2.31, HBA 5, HBD 3, PSA 111.21, QED 0.65
Compound (SMILES): COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN2CCC[C@H]2C(=O)N1
InChIKey: OEGXYNWEJSFYPO-SJCJKPOMSA-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 550.82, ALogP 4.28, HBA 7, HBD 2, PSA 88.61, QED 0.44
Compound (SMILES): COCCn1cc(-c2cnc3ccc(N(CC4CC4)c4cc(OC)cc(OC)c4)cc3n2)cn1
InChIKey: DFRRHNQYSACYDX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (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 459.55, ALogP 4.71, HBA 8, HBD 0, PSA 74.53, QED 0.34
Compound (SMILES): CNC(=O)c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIKey: DWYOHTOJNHEEEC-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 428.5, ALogP 3.94, HBA 6, HBD 2, PSA 96.03, QED 0.46
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cnc(N)cn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MCJMDQAWLHQTAP-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 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 492.54, ALogP 3.61, HBA 10, HBD 1, PSA 117.1, QED 0.35
Compound (SMILES): COc1cccc(OC[C@@H]2CN(CCN3CCc4ccccc43)CCO2)c1
InChIKey: ROKNCKQMECSPFV-NRFANRHFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P97718
Assay: Radioligand Binding Assay: The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.unc.edu/UNC-CH %20Protocol %20Book.pdf. A. Serotonin receptors: 5-HT1A, 5-HT1B, 5-HT1D, 5-HT1E, 5-HT2A, 5-HT2B, 5-HT2C, 5-HT3, 5-HT5A, 5-HT6 and 5-HT7. Assay Buffer: Standard Binding Buffer (50 mM Tris-HCl, 10 mM MgCl2, 1 mM EDTA, pH 7.4) Membrane Fraction Source: Transiently or stably transfected cell lines (e.g., HEK293, COS, CHO, NIH3T3). Protocol adapted from Roth et al. (1986), J. Pharmacol. Exp. Ther., 238(2): 480-485; and Roth et al. (1994), J. Pharmacol. Exp. Ther., 268(3): 1403-1410. Adrenergic Receptors: alpha1A, alpha1B, alpha2A, alpha2B, alpha2C, beta1, beta2, beta3 Assay Buffers: For alpha1 receptors, alpha1 Binding Buffer (20 mM Tris-HCl, 145 mM NaCl, pH 7.4); for alpha2 receptors, alpha2 Binding Buffer (50 mM Tris-HCl, 5 mM MgCl2, pH 7.7); for beta receptors.
Measurement: Ki = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 368.48, ALogP 2.84, HBA 5, HBD 0, PSA 34.17, QED 0.75
Compound (SMILES): COc1cc(OC)cc(N(Cc2ccc(Cl)s2)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1
InChIKey: MLQQTOJZLDQPMV-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 522.03, ALogP 5.56, HBA 9, HBD 1, PSA 85.53, QED 0.27
Compound (SMILES): CCc1c(-c2cnc3ccc(N(CCO)c4cc(OC)cc(OC)c4)cc3n2)cnn1C
InChIKey: QMHOAFNGBZAYPM-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 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 433.51, ALogP 3.74, HBA 8, HBD 1, PSA 85.53, QED 0.45
Compound (SMILES): Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1
InChIKey: XCIGZBVOUQVIPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of wild-type human partial length JAK2 JH1 catalytic domain (A829 to G1132 residues) expressed in mammalian expression system by Kinomescan method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.52, ALogP 2.03, HBA 10, HBD 2, PSA 109.73, QED 0.48
Compound (SMILES): C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIKey: XUMALORDVCFWKV-IBGZPJMESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Binding affinity to human recombinant full length N-terminal His6-tagged PI3K p110alpha/p85alpha coexpressed in baculovirus infected Sf9 insect cells by equilibrium fluorescence titration analysis
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 528.58, ALogP 3.24, HBA 9, HBD 2, PSA 125.13, QED 0.34
Compound (SMILES): COCC(O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C(C)C)c3)nc2c1
InChIKey: WOMBJJKPVIDFFI-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 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 477.57, ALogP 4.24, HBA 9, HBD 1, PSA 94.76, QED 0.36
Compound (SMILES): CNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CCS(C)(=O)=O)c3)nc2c1
InChIKey: NXQWBKIKMLKVOS-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 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 510.62, ALogP 2.91, HBA 10, HBD 1, PSA 111.47, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CC(NC(C)C)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: OKTZBKLVRWLMBJ-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 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 488.64, ALogP 5.21, HBA 8, HBD 1, PSA 77.33, QED 0.33
Compound (SMILES): CN(C)c1cccc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: ZNDKJNBPORYMQR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.64, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): COc1cc(OC)cc(N(CC#CC2(O)CCN(C(=O)OC(C)(C)C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.O=C(O)C(=O)O
InChIKey: NXLVPTVLMOJPJY-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 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 598.7, ALogP 4.95, HBA 10, HBD 1, PSA 115.07, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2ccccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: JRDGKLCLEFCXSH-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 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 476.54, ALogP 4.63, HBA 8, HBD 0, PSA 78.19, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: NRHOUXIOIPPPMR-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 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 458.57, ALogP 4.28, HBA 8, HBD 0, PSA 68.54, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C2COC2)c1
InChIKey: ONSIKNVJAKVKOG-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 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.47, ALogP 3.58, HBA 8, HBD 0, PSA 74.53, QED 0.47
Compound (SMILES): COc1cc(OCCO)cc(N(CCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: UWEWBDWQUZMSKJ-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 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 434.5, ALogP 2.51, HBA 9, HBD 2, PSA 111.55, QED 0.41