lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(C(=O)c1ccc(-c2cc(OC)c(Cl)c(OC)c2)o1)c1ccc(-c2nnc(C)s2)cc1
InChIKey: QQHJRLKSCSRMEM-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibtion Assay: The PDE assay medium consisted of (final concentrations); 50 mM Tris-HCL, pH 7.5; 8.3 mM MgCl2; 1.7 mM EGTA; 0.5 mg/mL bovine serum albumin; and substrate (H-cAMP or H-cGMP). The BSA was lyophilized powder, essentially fatty acid free, >=96% pure from Sigma (A6003). 89 ul of assay medium and 1 ul of Compound 1 in 100% DMSO were added to a 96-well SPA plate and incubated for 1 minute at 30° C. The assay was initiated by addition of 10 ul of PDE10, and incubated for 21 minutes. Then 50 ul of SPA beads were added and the plate was sealed, shaken, and incubated at room temperature for 1 hour. The plate was then counted in a Wallac 1450 Microbeta Trilux plate scintillation counter. For the PDE10 IC50 experiment, the substrate was 125 nM H-cGMP. For the selectivity experiments, the substrates were 37 nM H-cAMP for PDEs 3, 4, 7, and 8; and 37 nM H-cGMP for PDEs 1, 2, 5, 9, 10, and 11. In all cases substrate concentrations were below the KM. The consumption of substrate was less than 6%, indicating that substrate concentrations did not change appreciably during the assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.99, ALogP 6.4, HBA 8, HBD 0, PSA 83.68, QED 0.25
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(O)CN5CCCCC5)c4)nc3c2)c1
InChIKey: BFQGJTMYIGHGLT-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 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 542.68, ALogP 4.91, HBA 9, HBD 1, PSA 88.77, QED 0.29
Compound (SMILES): COc1cc(OC)cc(N(C[C@@H](O)C(F)(F)F)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1
InChIKey: WRSYRDYMLSQTFT-XMMPIXPASA-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 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 516.52, ALogP 3.92, HBA 9, HBD 2, PSA 111.55, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cc(Cl)nc(N)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: XHSUXSHBEVITPC-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 526.99, ALogP 4.26, HBA 10, HBD 1, PSA 117.1, QED 0.26
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2nccnc2Cl)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: XWGYUZGILVRSRS-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 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 511.97, ALogP 4.68, HBA 9, HBD 0, PSA 91.08, QED 0.3
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2cc(NS(=O)(=O)C3CC3)cc(-c3ccc(F)cc3F)c2)cn1
InChIKey: ZJFCBQXPTQSTCZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor substrate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WU20
Assay: Inhibition of FRS2 phosphorylation at Tyr196 residue in human RT-4 cells incubated for 20 mins by electrochemiluminescence method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.55, ALogP 5.28, HBA 6, HBD 1, PSA 81.81, QED 0.34
Compound (SMILES): CC[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@H](C(=O)O)CC1
InChIKey: SVRMKEVXYJZNLQ-ATANMQQVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 655.6, ALogP 6.69, HBA 4, HBD 1, PSA 91.75, QED 0.27
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2cccc(CS(C)(=N)=O)c2)ncc1F
InChIKey: ZALAVZQOVAVODO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Carbonic Anhydrase Assay: The principle of the assay is based on the hydrolysis of 4-nitrophenyl acetate by carbonic anhydrases (Pocker & Stone, Biochemistry, 1967, 6, 668), with subsequent photometric determination of the dye product 4-nitrophenolate at 400 nm by means of a 96-channel spectral photometer. 2 uL of the test compounds, dissolved in DMSO (100-fold final concentration), in a concentration range of 0.03-10 umol/L (final), was pipetted as quadruplicates into the wells of a 96-hole microtiter plate. Wells that contained the solvent without test compounds were used as reference values (1. Wells without carbonic anhydrase for correction of the non-enzymatic hydrolysis of the substrate, and 2. Wells with carbonic anhydrase for determining the activity of the non-inhibited enzyme). 188 uL of assay buffer (10 mmol/L of Tris/HCl, pH 7.4, 80 mmol/L of NaCl), with or without 3 units/well of carbonic anhydrase-1 [=human carbonic anhydrase-1.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.44, ALogP 4.35, HBA 6, HBD 2, PSA 87.96, QED 0.64
Compound (SMILES): CC(C)Oc1cccc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: OLEBYGFFTQTCQL-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 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.53, ALogP 5.37, HBA 6, HBD 0, PSA 56.07, QED 0.41
Compound (SMILES): COC[C@@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C(C)C)c3)nc2c1.Cl
InChIKey: GJXMORWINPOZCG-BOXHHOBZSA-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 477.57, ALogP 4.24, HBA 9, HBD 1, PSA 94.76, QED 0.36
Compound (SMILES): COc1cc(Cl)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: YGVACLBBEBIXAO-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 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 477.01, ALogP 5.32, HBA 7, HBD 0, PSA 59.31, QED 0.34
Compound (SMILES): CNC(=O)c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: LLPARKRXPDOMLJ-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 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.52, ALogP 3.95, HBA 7, HBD 1, PSA 85.17, QED 0.47
Compound (SMILES): Cn1cc(-c2cnc3ccc(N(CC4CC4)c4cccc(C#N)c4)cc3n2)cn1
InChIKey: LDCGBICMQUGNFW-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 380.45, ALogP 4.45, HBA 6, HBD 0, PSA 70.63, QED 0.51
Compound (SMILES): CNC[C@@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: LCWWFMHHNQAPDZ-LJQANCHMSA-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 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.53, ALogP 2.77, HBA 9, HBD 2, PSA 97.56, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(CC(OCC(O)C(C)C)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: YZVNOXBDHLASCO-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 533.67, ALogP 5.24, HBA 9, HBD 1, PSA 94.76, QED 0.26
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCNS(C)(=O)=O)c4)nc3c2)c1
InChIKey: JLVYDBJMHNJJKE-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 522.63, ALogP 3.61, HBA 9, HBD 1, PSA 111.47, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4C)nc3c2)c1
InChIKey: SQPOQDJDYNYPIZ-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 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460.58, ALogP 4.49, HBA 8, HBD 1, PSA 77.33, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(CCCNCC(C)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AWNNYXYBCDYFFX-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 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 496.56, ALogP 4.82, HBA 8, HBD 1, PSA 77.33, QED 0.3
Compound (SMILES): COc1cc(OC)cc(N(CCN)c2ccc3ncc(-c4cnn(CC5CCOCC5)c4)nc3c2)c1.Cl
InChIKey: YZPMZRINXXEBGH-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 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 488.59, ALogP 4.03, HBA 9, HBD 1, PSA 100.55, QED 0.38
Compound (SMILES): COc1cc(F)cc(N(CCCNCC(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: QJELWMWTMJODCA-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 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 488.49, ALogP 4.86, HBA 7, HBD 1, PSA 68.1, QED 0.27
Compound (SMILES): CCOc1cc(OC2CCN(C)CC2)c(F)c([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: UJHGDHHSUXVKDH-OAQYLSRUSA-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. 60 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 444.51, ALogP 3.22, HBA 6, HBD 4, PSA 120.9, QED 0.35
Compound (SMILES): O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cccc(-c2ccnc3[nH]c(C4=CCN(C5COC5)CC4)cc23)c1CO
InChIKey: JLFXUEOJPWWZJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of mouse BTK assessed as decrease in anti-CD3epsilon antibody stimulated TCR mediated CD69 upregulation in whole blood preincubated for 1 hr followed by antibody challenge after 4 hrs by flow cytometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.66, ALogP 5.27, HBA 6, HBD 2, PSA 90.92, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CC(O)CN2CCOCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: FINBKAHPSHPPIO-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 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 504.59, ALogP 2.88, HBA 10, HBD 1, PSA 98, QED 0.37
Compound (SMILES): COc1ccc(OC)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: ZOBHAIOQQXZPMN-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 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 405.46, ALogP 3.18, HBA 8, HBD 1, PSA 85.53, QED 0.51
Compound (SMILES): Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1=CCC(=O)N=C1
InChIKey: XJTVRXYTOLNCDQ-XXBNENTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in microsomes using MMC as substrate after 10 mins by P450 cypex assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.57, ALogP 4.58, HBA 6, HBD 0, PSA 63.38, QED 0.42
Compound (SMILES): COc1cc(OC)cc(N(CCNS(=O)(=O)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: ZAPUSNWRFJVSGX-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 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 510.62, ALogP 3.51, HBA 9, HBD 1, PSA 111.47, QED 0.35
Compound (SMILES): O=C(O)C12CCC(C(=O)N3CC[C@](c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)CC2
InChIKey: BFUUZNNTBJZLDG-WNMGUVTHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.59, ALogP 6.44, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): COc1cc(OC)cc(N(C[C@H](OC(C)=O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: HHAMLGNIKIGSCW-DEOSSOPVSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.49, ALogP 4.68, HBA 9, HBD 0, PSA 91.6, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(O)CN5CCCCC5)c4)nc3c2)c1
InChIKey: BFQGJTMYIGHGLT-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 542.68, ALogP 4.91, HBA 9, HBD 1, PSA 88.77, QED 0.29
Compound (SMILES): COc1cc(OC)cc(N(C[C@@H](O)C(F)(F)F)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1
InChIKey: WRSYRDYMLSQTFT-XMMPIXPASA-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 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 516.52, ALogP 3.92, HBA 9, HBD 2, PSA 111.55, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cc(Cl)nc(N)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: XHSUXSHBEVITPC-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 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 526.99, ALogP 4.26, HBA 10, HBD 1, PSA 117.1, QED 0.26
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2nccnc2Cl)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: XWGYUZGILVRSRS-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 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 511.97, ALogP 4.68, HBA 9, HBD 0, PSA 91.08, QED 0.3
Compound (SMILES): CC[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@H](C(=O)O)CC1
InChIKey: SVRMKEVXYJZNLQ-ATANMQQVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 655.6, ALogP 6.69, HBA 4, HBD 1, PSA 91.75, QED 0.27
Compound (SMILES): CC(C)Oc1cccc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: OLEBYGFFTQTCQL-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 413.53, ALogP 5.37, HBA 6, HBD 0, PSA 56.07, QED 0.41
Compound (SMILES): COC[C@@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C(C)C)c3)nc2c1.Cl
InChIKey: GJXMORWINPOZCG-BOXHHOBZSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 477.57, ALogP 4.24, HBA 9, HBD 1, PSA 94.76, QED 0.36
Compound (SMILES): COc1cc(Cl)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: YGVACLBBEBIXAO-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.01, ALogP 5.32, HBA 7, HBD 0, PSA 59.31, QED 0.34
Compound (SMILES): CNC(=O)c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: LLPARKRXPDOMLJ-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 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 442.52, ALogP 3.95, HBA 7, HBD 1, PSA 85.17, QED 0.47
Compound (SMILES): Cn1cc(-c2cnc3ccc(N(CC4CC4)c4cccc(C#N)c4)cc3n2)cn1
InChIKey: LDCGBICMQUGNFW-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 380.45, ALogP 4.45, HBA 6, HBD 0, PSA 70.63, QED 0.51
Compound (SMILES): CNC[C@@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: LCWWFMHHNQAPDZ-LJQANCHMSA-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 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 448.53, ALogP 2.77, HBA 9, HBD 2, PSA 97.56, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(CC(OCC(O)C(C)C)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: YZVNOXBDHLASCO-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 533.67, ALogP 5.24, HBA 9, HBD 1, PSA 94.76, QED 0.26
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCNS(C)(=O)=O)c4)nc3c2)c1
InChIKey: JLVYDBJMHNJJKE-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 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 522.63, ALogP 3.61, HBA 9, HBD 1, PSA 111.47, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4C)nc3c2)c1
InChIKey: SQPOQDJDYNYPIZ-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 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 460.58, ALogP 4.49, HBA 8, HBD 1, PSA 77.33, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(CCCNCC(C)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AWNNYXYBCDYFFX-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 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 496.56, ALogP 4.82, HBA 8, HBD 1, PSA 77.33, QED 0.3
Compound (SMILES): COc1cc(OC)cc(N(CCN)c2ccc3ncc(-c4cnn(CC5CCOCC5)c4)nc3c2)c1.Cl
InChIKey: YZPMZRINXXEBGH-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.59, ALogP 4.03, HBA 9, HBD 1, PSA 100.55, QED 0.38
Compound (SMILES): COc1cc(F)cc(N(CCCNCC(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: QJELWMWTMJODCA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 488.49, ALogP 4.86, HBA 7, HBD 1, PSA 68.1, QED 0.27
Compound (SMILES): CCOc1cc(OC2CCN(C)CC2)c(F)c([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: UJHGDHHSUXVKDH-OAQYLSRUSA-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. 60 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 444.51, ALogP 3.22, HBA 6, HBD 4, PSA 120.9, QED 0.35
Compound (SMILES): O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cccc(-c2ccnc3[nH]c(C4=CCN(C5COC5)CC4)cc23)c1CO
InChIKey: JLFXUEOJPWWZJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Recombinant Human BTK Inhibition Assay: The inhibition assays were performed using the generic tyrosine kinase assay kit from C is Bio (HTRF KinEASE-TK #62TK0PEB). The assay is based on the principle of fluorescence resonance energy transfer (FRET) between the Europium Cryptate labeled anti-phosphotyrosine antibody and streptavidin labeled fluorophore, XL-665. In an uninhibited kinase reaction the biotinylated peptide substrate (Tk-Biotin) gets phosphorylated at an intermediate tyrosine site which is captured by anti-phosphotyrosine antibody which eventually acts as a FRET donor. The streptavidin labeled XL-665 binds strongly to the Tk-Biotin substrate and act as a FRET acceptor. The resultant FRET signal is measured at 665 nm. A ratio of this specific fluorescence (665 nm) to the background fluorescence (620 nm), conferred by the free antibody, is directly proportional to the kinase activity. Inhibition of the kinase activity by a pharmacological intervention such as a Btk inhibitor of the present disclosure will result into decreased FRET signal.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 580.66, ALogP 5.27, HBA 6, HBD 2, PSA 90.92, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CC(O)CN2CCOCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: FINBKAHPSHPPIO-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 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 504.59, ALogP 2.88, HBA 10, HBD 1, PSA 98, QED 0.37
Compound (SMILES): COc1ccc(OC)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: ZOBHAIOQQXZPMN-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 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 405.46, ALogP 3.18, HBA 8, HBD 1, PSA 85.53, QED 0.51
Compound (SMILES): Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1=CCC(=O)N=C1
InChIKey: XJTVRXYTOLNCDQ-XXBNENTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in microsomes using DEF as substrate after 10 mins by P450 cypex assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.57, ALogP 4.58, HBA 6, HBD 0, PSA 63.38, QED 0.42
Compound (SMILES): COc1cc(OC)cc(N(CCNS(=O)(=O)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: ZAPUSNWRFJVSGX-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 510.62, ALogP 3.51, HBA 9, HBD 1, PSA 111.47, QED 0.35
Compound (SMILES): O=C(O)C12CCC(C(=O)N3CC[C@](c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)CC2
InChIKey: BFUUZNNTBJZLDG-WNMGUVTHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.59, ALogP 6.44, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): COc1cc(OC)cc(N(C[C@H](OC(C)=O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: HHAMLGNIKIGSCW-DEOSSOPVSA-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 515.49, ALogP 4.68, HBA 9, HBD 0, PSA 91.6, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(O)CN5CCCCC5)c4)nc3c2)c1
InChIKey: BFQGJTMYIGHGLT-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 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 542.68, ALogP 4.91, HBA 9, HBD 1, PSA 88.77, QED 0.29
Compound (SMILES): COc1cc(OC)cc(N(C[C@@H](O)C(F)(F)F)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1
InChIKey: WRSYRDYMLSQTFT-XMMPIXPASA-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 516.52, ALogP 3.92, HBA 9, HBD 2, PSA 111.55, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cc(Cl)nc(N)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: XHSUXSHBEVITPC-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 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 526.99, ALogP 4.26, HBA 10, HBD 1, PSA 117.1, QED 0.26
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2nccnc2Cl)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: XWGYUZGILVRSRS-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 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 511.97, ALogP 4.68, HBA 9, HBD 0, PSA 91.08, QED 0.3
Compound (SMILES): CC[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@H](C(=O)O)CC1
InChIKey: SVRMKEVXYJZNLQ-ATANMQQVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 655.6, ALogP 6.69, HBA 4, HBD 1, PSA 91.75, QED 0.27
Compound (SMILES): CC(C)Oc1cccc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: OLEBYGFFTQTCQL-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 413.53, ALogP 5.37, HBA 6, HBD 0, PSA 56.07, QED 0.41
Compound (SMILES): COC[C@@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C(C)C)c3)nc2c1.Cl
InChIKey: GJXMORWINPOZCG-BOXHHOBZSA-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 477.57, ALogP 4.24, HBA 9, HBD 1, PSA 94.76, QED 0.36
Compound (SMILES): COc1cc(Cl)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: YGVACLBBEBIXAO-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 477.01, ALogP 5.32, HBA 7, HBD 0, PSA 59.31, QED 0.34
Compound (SMILES): CNC(=O)c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: LLPARKRXPDOMLJ-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 442.52, ALogP 3.95, HBA 7, HBD 1, PSA 85.17, QED 0.47
Compound (SMILES): Cn1cc(-c2cnc3ccc(N(CC4CC4)c4cccc(C#N)c4)cc3n2)cn1
InChIKey: LDCGBICMQUGNFW-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 380.45, ALogP 4.45, HBA 6, HBD 0, PSA 70.63, QED 0.51
Compound (SMILES): CNC[C@@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: LCWWFMHHNQAPDZ-LJQANCHMSA-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 2.77, HBA 9, HBD 2, PSA 97.56, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(CC(OCC(O)C(C)C)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: YZVNOXBDHLASCO-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 533.67, ALogP 5.24, HBA 9, HBD 1, PSA 94.76, QED 0.26
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCNS(C)(=O)=O)c4)nc3c2)c1
InChIKey: JLVYDBJMHNJJKE-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 522.63, ALogP 3.61, HBA 9, HBD 1, PSA 111.47, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4C)nc3c2)c1
InChIKey: SQPOQDJDYNYPIZ-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 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 460.58, ALogP 4.49, HBA 8, HBD 1, PSA 77.33, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(CCCNCC(C)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AWNNYXYBCDYFFX-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 496.56, ALogP 4.82, HBA 8, HBD 1, PSA 77.33, QED 0.3
Compound (SMILES): COc1cc(OC)cc(N(CCN)c2ccc3ncc(-c4cnn(CC5CCOCC5)c4)nc3c2)c1.Cl
InChIKey: YZPMZRINXXEBGH-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 488.59, ALogP 4.03, HBA 9, HBD 1, PSA 100.55, QED 0.38
Compound (SMILES): COc1cc(F)cc(N(CCCNCC(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: QJELWMWTMJODCA-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 488.49, ALogP 4.86, HBA 7, HBD 1, PSA 68.1, QED 0.27
Compound (SMILES): CCOc1cc(OC2CCN(C)CC2)c(F)c([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: UJHGDHHSUXVKDH-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Protein construct 	Rabbit Factor Xa purchased from Enzyme Research Laboratories (Lot: RBXa 330L)        Rabbit Factor Xa is prepared from homogeneous Rabbit Factor X by activation with Russells' Viper Venom. 	Reconstituted purchased 0.10 mg to 1.55 mg/ml in 20 mM Tris-HCl/ 0.7 M NaCl/ pH 7.4Compounds 	The 55 compounds were obtained from the K4DD collaboration partners:  	Sheraz Gul 	European Screening Port GmbHBuffers 	Coupling buffer :  	10 mM sodium acetate, pH 5.0 	Immobilisation : HBS- N, pH 7.5 	10 mM HEPES, 150 mM NaCl 	Assay running buffer : HBS-NP + 2 mM CaCl2 + 2% DMSO 	20 mM HEPES, 150 mM NaCl, 2 mM CaCl2, 0.05% Tween 20, 2% DMSO 	Sample buffer :  	Identical to assay running buffer 	Regeneration solution : 	 identical to assay running bufferKinetic titration experiments of 50 ug/ mL FXa immobilised onto a CM5 chip using standard amine coupling chemistry for use with SPR at 25C.Compounds assayed against the surface in a 1:3 dilution series in 2% DMSO
Measurement: Kd = 141.33 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.51, ALogP 3.22, HBA 6, HBD 4, PSA 120.9, QED 0.35
Compound (SMILES): COc1cc(OC)cc(N(CC(O)CN2CCOCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: FINBKAHPSHPPIO-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 504.59, ALogP 2.88, HBA 10, HBD 1, PSA 98, QED 0.37
Compound (SMILES): COc1ccc(OC)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: ZOBHAIOQQXZPMN-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 405.46, ALogP 3.18, HBA 8, HBD 1, PSA 85.53, QED 0.51
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC
InChIKey: ZAMYFBONNUIDDG-UWHLTILDSA-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 478.33, ALogP 4.25, HBA 8, HBD 1, PSA 83.96, QED 0.56
Compound (SMILES): O=C(O)C12CCC(C(=O)N3CC[C@](c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4)(S(=O)(=O)c4ccc(F)cc4)C3)(CC1)CC2
InChIKey: BFUUZNNTBJZLDG-WNMGUVTHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.59, ALogP 6.44, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): CC[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@H](C(=O)O)CC1
InChIKey: SVRMKEVXYJZNLQ-ATANMQQVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 655.6, ALogP 6.69, HBA 4, HBD 1, PSA 91.75, QED 0.27
Compound (SMILES): CCOc1cc(OC2CCN(C)CC2)c(F)c([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: UJHGDHHSUXVKDH-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Protein construct 	Factor Xa purchased from R&D Systems- Source : Sf9 derived, Met1-Lys488, C-terminal 10-His tag 	Reconstituted purchased 25 ug to 100 ug/mL in 25 mM MES, 150 mM NaCl, 5 mM CalCl2, pH 6.0 	http://rndsystems.com/products/ACFP1063Compounds 	The 55 compounds were obtained from the K4DD collaboration partners:  	Sheraz Gul 	European Screening Port GmbHBuffers 	Coupling buffer :  	10 mM sodium acetate, pH 5.0 	Immobilisation : HBS- N, pH 7.5 	10 mM HEPES, 150 mM NaCl 	Assay running buffer : HBS-NP + 2 mM CaCl2 + 2% DMSO 	20 mM HEPES, 150 mM NaCl, 2 mM CaCl2, 0.05% Tween 20, 2% DMSO 	Sample buffer :  	Identical to assay running buffer 	Regeneration solution : 	 identical to assay running bufferKinetic titration experiments of 10 ug/ mL FXa immobilised onto a CM5 chip using standard amine coupling chemistry for use with SPR at 25C.Compounds assayed against the surface in a 1:3 dilution series in 2% DMSO
Measurement: Kd = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 444.51, ALogP 3.22, HBA 6, HBD 4, PSA 120.9, QED 0.35
Compound (SMILES): COc1ccc(OC)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: ZOBHAIOQQXZPMN-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 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 405.46, ALogP 3.18, HBA 8, HBD 1, PSA 85.53, QED 0.51
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC
InChIKey: ZAMYFBONNUIDDG-UWHLTILDSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
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 478.33, ALogP 4.25, HBA 8, HBD 1, PSA 83.96, QED 0.56
Compound (SMILES): CCOc1cc(OC2CCN(C)CC2)c(F)c([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: UJHGDHHSUXVKDH-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with a flow rate of 10 uL/min using amine coupling 10 mM NaPP, pH 7,4, according to Biacore standard protocol. Factor Xa was applied at a concentration of 10 ug/mL. Contact time between 6-10 min, depending on the stability of the protein.Kinetic titration experiments were performed at 25 degrees C with a flow rate of 30 uL/min, a sample contact time of 120 s and a dissociation time of 300 s in running buffer containing 2% DMSO. Solvent correction cycles (eight correction points, 1.4% - 2.8% DMSO) were run at the beginning, in the middle and the end of the successive series. For surface conditioning ten start-up cycles (buffer injections) were run. Data points were collected at a sample rate of 10 Hz. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 3035 nM (pChEMBL 5.519999980926514)
Descriptors: MW 444.51, ALogP 3.22, HBA 6, HBD 4, PSA 120.9, QED 0.35
Compound (SMILES): COc1ccc(OC)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: ZOBHAIOQQXZPMN-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 405.46, ALogP 3.18, HBA 8, HBD 1, PSA 85.53, QED 0.51
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC
InChIKey: ZAMYFBONNUIDDG-UWHLTILDSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
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 478.33, ALogP 4.25, HBA 8, HBD 1, PSA 83.96, QED 0.56
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC
InChIKey: ZAMYFBONNUIDDG-UWHLTILDSA-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 478.33, ALogP 4.25, HBA 8, HBD 1, PSA 83.96, QED 0.56