lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: IRHYVDDJDDMRKD-QNEDUEMWSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.92, ALogP 1.93, HBA 9, HBD 3, PSA 122.39, QED 0.43
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1.Cl
InChIKey: SUGJLIOPCUJKNU-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 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 502.62, ALogP 4.13, HBA 9, HBD 1, PSA 88.77, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CCCC#N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: WAHZMINPROSVEH-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 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.5, ALogP 4.49, HBA 8, HBD 0, PSA 89.09, QED 0.38
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(F)cc(N(CCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AJGWZFROWJUKON-BMSJAHLVSA-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 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 392.44, ALogP 3.27, HBA 7, HBD 1, PSA 82.09, QED 0.54
Compound (SMILES): O=C(CN1CC(O)C(NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: ARAVOODWJJJNBY-UHFFFAOYSA-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 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 490.94, ALogP 2.11, HBA 7, HBD 3, PSA 103.67, QED 0.49
Compound (SMILES): COc1cc(OC)cc(N(C/C(C)=N/O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: RBVQYTAEUBJSEY-JFLMPSFJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 432.48, ALogP 4.04, HBA 9, HBD 1, PSA 97.89, QED 0.27
Compound (SMILES): COc1ccc(C#CCN(c2cc(OC)cc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)nc1
InChIKey: OXSXREVSJHOBMS-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 506.57, ALogP 4.64, HBA 9, HBD 0, PSA 87.42, QED 0.3
Compound (SMILES): COc1cc(OC)cc(N(CC2CCOCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: UZVFQJWFEJNXPR-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.55, ALogP 4.61, HBA 8, HBD 0, PSA 74.53, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCN)c4)nc3c2)c1
InChIKey: ZLIXAXDZDFQVBX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 444.54, ALogP 4.02, HBA 8, HBD 1, PSA 91.32, QED 0.42
Compound (SMILES): COc1cc(OC)cc(N(CCC(=O)N(C)OC)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YZFIDVOGSPMNRW-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 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 476.54, ALogP 3.6, HBA 9, HBD 0, PSA 94.84, QED 0.34
Compound (SMILES): COc1ccc(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: PNXHAMDNXPTINS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 409.88, ALogP 3.82, HBA 7, HBD 1, PSA 76.3, QED 0.52
Compound (SMILES): COc1cc(OC)cc(N(CC2(CNC(C)C)COC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: FIOAXDHVMFVFQO-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 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 502.62, ALogP 4.2, HBA 9, HBD 1, PSA 86.56, QED 0.35
Compound (SMILES): O=C(CCNC(=O)c1ccc(Cl)s1)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: ZAKACSMWGGBPNE-UHFFFAOYSA-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 = 9.68 nM (pChEMBL 8.010000228881836)
Descriptors: MW 407.88, ALogP 2.52, HBA 5, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): COc1cc(OC(C)C)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: XIUDTKCWPZRTTG-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 443.55, ALogP 5.37, HBA 7, HBD 0, PSA 65.3, QED 0.36
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCC[C@@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MJBNLVZGJYYOOP-OAQYLSRUSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 488.59, ALogP 3.64, HBA 9, HBD 1, PSA 88.77, QED 0.38
Compound (SMILES): N#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)n2c1
InChIKey: TZIIUZZREBUIBM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by PatchXpress automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.37, ALogP 3.78, HBA 5, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): C[C@@H]1c2ncn(-c3ccccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: OGZKVSNRBCPRRL-GFCCVEGCSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 μl volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.40 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250× the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 μL of the compound into 300 μL of assay buffer. A further 3× dilution occurred when transferring 50 μL/well of the compound plate to 100 μL/well in the cell plate. Cells were incubated with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 μL/well of BzATP (final concentration is 250 μM BzATP (human and rat)). The fluorescence change was measured 180 seconds after adding the agonist. Peak fluorescence was plotted as a function of BzATP concentration using Origin 7 software.
Measurement: IC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 420.82, ALogP 4.7, HBA 4, HBD 0, PSA 51.02, QED 0.6
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1
InChIKey: FMWDLYTVSRVYQS-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 445.52, ALogP 4.05, HBA 8, HBD 1, PSA 85.53, QED 0.42
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cccc(C#N)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: WHVXBHTZGZQBQC-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 501.55, ALogP 4.5, HBA 9, HBD 0, PSA 101.98, QED 0.31
Compound (SMILES): CC(C)[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: VXXYNKXMRXANKX-KXBFYZLASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide as substrate after 3 hrs in the presence of 50% Lewis rat plasma by Alphascreen assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 411.42, ALogP 2.62, HBA 3, HBD 3, PSA 87.3, QED 0.6
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1.Cl
InChIKey: SUGJLIOPCUJKNU-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 502.62, ALogP 4.13, HBA 9, HBD 1, PSA 88.77, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N(CCCC#N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: WAHZMINPROSVEH-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 4.49, HBA 8, HBD 0, PSA 89.09, QED 0.38
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(F)cc(N(CCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AJGWZFROWJUKON-BMSJAHLVSA-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 392.44, ALogP 3.27, HBA 7, HBD 1, PSA 82.09, QED 0.54
Compound (SMILES): COc1cc(OC)cc(N(C/C(C)=N/O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: RBVQYTAEUBJSEY-JFLMPSFJSA-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 432.48, ALogP 4.04, HBA 9, HBD 1, PSA 97.89, QED 0.27
Compound (SMILES): COc1ccc(C#CCN(c2cc(OC)cc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)nc1
InChIKey: OXSXREVSJHOBMS-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 506.57, ALogP 4.64, HBA 9, HBD 0, PSA 87.42, QED 0.3
Compound (SMILES): COc1cc(OC)cc(N(CC2CCOCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: UZVFQJWFEJNXPR-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 459.55, ALogP 4.61, HBA 8, HBD 0, PSA 74.53, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCN)c4)nc3c2)c1
InChIKey: ZLIXAXDZDFQVBX-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 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 444.54, ALogP 4.02, HBA 8, HBD 1, PSA 91.32, QED 0.42
Compound (SMILES): COc1cc(OC)cc(N(CCC(=O)N(C)OC)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YZFIDVOGSPMNRW-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 476.54, ALogP 3.6, HBA 9, HBD 0, PSA 94.84, QED 0.34
Compound (SMILES): COc1ccc(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: PNXHAMDNXPTINS-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 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 409.88, ALogP 3.82, HBA 7, HBD 1, PSA 76.3, QED 0.52
Compound (SMILES): COc1cc(OC)cc(N(CC2(CNC(C)C)COC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: FIOAXDHVMFVFQO-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 502.62, ALogP 4.2, HBA 9, HBD 1, PSA 86.56, QED 0.35
Compound (SMILES): O=C(CCNC(=O)c1ccc(Cl)s1)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: ZAKACSMWGGBPNE-UHFFFAOYSA-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 = 38.03 nM (pChEMBL 7.420000076293945)
Descriptors: MW 407.88, ALogP 2.52, HBA 5, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): COc1cc(OC(C)C)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: XIUDTKCWPZRTTG-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 443.55, ALogP 5.37, HBA 7, HBD 0, PSA 65.3, QED 0.36
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCC[C@@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MJBNLVZGJYYOOP-OAQYLSRUSA-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.59, ALogP 3.64, HBA 9, HBD 1, PSA 88.77, QED 0.38
Compound (SMILES): N#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)n2c1
InChIKey: TZIIUZZREBUIBM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Time dependent inhibition of CYP2D6 in human liver microsomes measured after 30 mins in absence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 417.37, ALogP 3.78, HBA 5, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCN)c4)nc3c2)c1
InChIKey: ZLIXAXDZDFQVBX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 444.54, ALogP 4.02, HBA 8, HBD 1, PSA 91.32, QED 0.42
Compound (SMILES): COc1ccc(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: PNXHAMDNXPTINS-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 409.88, ALogP 3.82, HBA 7, HBD 1, PSA 76.3, QED 0.52
Compound (SMILES): O=C(CCNC(=O)c1ccc(Cl)s1)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: ZAKACSMWGGBPNE-UHFFFAOYSA-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 = 24.35 nM (pChEMBL 7.610000133514404)
Descriptors: MW 407.88, ALogP 2.52, HBA 5, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCC[C@@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MJBNLVZGJYYOOP-OAQYLSRUSA-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 488.59, ALogP 3.64, HBA 9, HBD 1, PSA 88.77, QED 0.38
Compound (SMILES): N#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)n2c1
InChIKey: TZIIUZZREBUIBM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Time dependent inhibition of CYP2D6 in human liver microsomes measured after 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 417.37, ALogP 3.78, HBA 5, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): C[C@@H]1c2ncn(-c3ccccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: OGZKVSNRBCPRRL-GFCCVEGCSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 μl volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.40 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250× the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 μL of the compound into 300 μL of assay buffer. A further 3× dilution occurred when transferring 50 μL/well of the compound plate to 100 μL/well in the cell plate. Cells were incubated with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 μL/well of BzATP (final concentration is 250 μM BzATP (human and rat)). The fluorescence change was measured 180 seconds after adding the agonist. Peak fluorescence was plotted as a function of BzATP concentration using Origin 7 software.
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 420.82, ALogP 4.7, HBA 4, HBD 0, PSA 51.02, QED 0.6
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCN)c4)nc3c2)c1
InChIKey: ZLIXAXDZDFQVBX-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.54, ALogP 4.02, HBA 8, HBD 1, PSA 91.32, QED 0.42
Compound (SMILES): COc1ccc(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: PNXHAMDNXPTINS-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 409.88, ALogP 3.82, HBA 7, HBD 1, PSA 76.3, QED 0.52
Compound (SMILES): O=C(CCNC(=O)c1ccc(Cl)s1)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: ZAKACSMWGGBPNE-UHFFFAOYSA-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 = 130.65 nM (pChEMBL 6.880000114440918)
Descriptors: MW 407.88, ALogP 2.52, HBA 5, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCC[C@@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MJBNLVZGJYYOOP-OAQYLSRUSA-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 3.64, HBA 9, HBD 1, PSA 88.77, QED 0.38
Compound (SMILES): N#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)n2c1
InChIKey: TZIIUZZREBUIBM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Time dependent inhibition of CYP2D6 in human liver microsomes assessed as equilibrium inhibition binding constant in presence of NADPH by LC-MS/MS analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 417.37, ALogP 3.78, HBA 5, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): C[C@@H]1c2ncn(-c3ccccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: OGZKVSNRBCPRRL-GFCCVEGCSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 μl volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.40 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250× the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 μL of the compound into 300 μL of assay buffer. A further 3× dilution occurred when transferring 50 μL/well of the compound plate to 100 μL/well in the cell plate. Cells were incubated with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 μL/well of BzATP (final concentration is 250 μM BzATP (human and rat)). The fluorescence change was measured 180 seconds after adding the agonist. Peak fluorescence was plotted as a function of BzATP concentration using Origin 7 software.
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 420.82, ALogP 4.7, HBA 4, HBD 0, PSA 51.02, QED 0.6
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCN)c4)nc3c2)c1
InChIKey: ZLIXAXDZDFQVBX-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 444.54, ALogP 4.02, HBA 8, HBD 1, PSA 91.32, QED 0.42
Compound (SMILES): COc1ccc(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: PNXHAMDNXPTINS-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 409.88, ALogP 3.82, HBA 7, HBD 1, PSA 76.3, QED 0.52
Compound (SMILES): O=C1NCC2(CCCC2)n2c1cc1cnc(Nc3ccc(N4CCNCC4)cn3)nc12
InChIKey: SPOFFKVTLHJRNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Kinase Enzymatic Assay: Kinase enzymatic reactions were performed in 384-well microplates using a 12-channel Caliper LabChip instrument as a detection device. The enzymatic phosphorylation of a peptide results in a change in net charge, enabling electrophoretic separation of product from substrate. As substrate and product are separated, two peaks of fluorescence are observed. Change in the relative fluorescence intensity of the substrate and product peaks is the parameter measured, reflecting enzyme activity. In the presence of an inhibitor, the ratio between product and substrate is altered. The signal of the product decreases, while the signal of the substrate increases.For the measurement of CDK2/cyclinE activity, enzyme (0.22 nM) was incubated with 100 mM ATP and the phosphoacceptor substrate peptide (1 mM) for one hour. For the measurement of CDK4/CyclinD activity, enzyme (0.85 nM) was incubated with 200 mM ATP and the phosphoacceptor substrate peptide (1 mM) for three hours. Potential inhibitor compounds (as HCl salts) were tested using 12-point dose response curves in single point at the Km for ATP.
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.51, ALogP 1.99, HBA 8, HBD 3, PSA 100, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O.Cl
InChIKey: CFOLFPNPWBKZOY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.58, ALogP 3.54, HBA 9, HBD 2, PSA 101.38, QED 0.52
Compound (SMILES): Nc1ccccc1S(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4N)ccc3o2)cc1
InChIKey: ZJAWJTLMHNVTLV-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.61, ALogP 4.26, HBA 8, HBD 4, PSA 170.41, QED 0.22
Compound (SMILES): O=C(Nc1ccc(CNc2nc(N3CCC3)nc3ccc(C(F)(F)F)cc23)cc1)C1CCN(Cc2ccc(F)cc2)CC1
InChIKey: CRTZKLUZCJINKD-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 > 2109 nM (pChEMBL 5.676000118255615)
Descriptors: MW 592.64, ALogP 6.46, HBA 6, HBD 2, PSA 73.39, QED 0.23
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(C#N)c34)n(C3CC3)c(=O)c12
InChIKey: TYBLOSDTILERIQ-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 384.44, ALogP 3.96, HBA 6, HBD 2, PSA 99.39, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1
InChIKey: CZCJRJMKFMFGOG-WQTXXOFMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in CHO cells expressing human APP assessed as reduction in amyloid beta (1 to 42 residues) production after 24 hrs by ELISA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.49, ALogP 4.13, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(F)c(C)c3)cc2)c2ccccc2n1
InChIKey: ZHPOQXFXDXHQPH-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 7514 nM (pChEMBL 5.119999885559082)
Descriptors: MW 415.47, ALogP 4.98, HBA 5, HBD 3, PSA 78.94, QED 0.41
Compound (SMILES): Cc1ccc2nc(N(C)Cc3ccccn3)nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2c1
InChIKey: LPAPYRWRZXDZFA-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 506.59, ALogP 5.97, HBA 6, HBD 2, PSA 83.04, QED 0.27
Compound (SMILES): CNC(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIKey: CEOIHEWUALYWFJ-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3K p110beta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 425.5, ALogP 0.13, HBA 9, HBD 2, PSA 125.63, QED 0.71
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CC3)c(=O)c12
InChIKey: FUFLATDMLLEZJE-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 438.49, ALogP 3.79, HBA 8, HBD 2, PSA 111.85, QED 0.44
Compound (SMILES): CN(C)c1cccc(-c2ccc3nc(N(C)C)nc(NCc4ccc(C(=O)Nc5ccc(F)cc5)cc4)c3c2)c1
InChIKey: BJCUXRXFKGWVII-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 534.64, ALogP 6.43, HBA 6, HBD 2, PSA 73.39, QED 0.24
Compound (SMILES): Cc1ccc2nc(NCc3ccco3)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1
InChIKey: MGWPIBYEZOIBMC-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 > 8917 nM (pChEMBL 5.050000190734863)
Descriptors: MW 560.7, ALogP 6.61, HBA 7, HBD 3, PSA 95.32, QED 0.18
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(F)cc5F)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: QMMLHHLWVXDIKW-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 544.65, ALogP 5.75, HBA 6, HBD 2, PSA 73.39, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc([N+](=O)[O-])cc5)ccc4o3)cc2)cc1
InChIKey: SZJCSSKMAZDKFQ-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 595.57, ALogP 4.91, HBA 10, HBD 2, PSA 204.65, QED 0.17
Compound (SMILES): CN1CCC(Oc2ccc(Nc3cc(-n4cnc5ccccc54)ncn3)nc2)CC1
InChIKey: SNDUMMORNAWFFB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged CDK2/recombinant full-length human N-terminal GST-tagged cyclin E using fluorescein-QSPKKG-CONH2 as substrate after 60 mins by off-chip mobility shift assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 401.47, ALogP 3.43, HBA 8, HBD 1, PSA 80.99, QED 0.55
Compound (SMILES): CN1CCN(c2ccccc2OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1
InChIKey: KQKAYGOTBHVAHJ-QFIPXVFZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 438.57, ALogP 1.35, HBA 6, HBD 2, PSA 68.28, QED 0.65
Compound (SMILES): C[C@@H](Oc1cccc2cccnc12)C(=O)NC[C@@H](O)CN1Cc2ccccc2C1
InChIKey: MFLPZXZETDMETA-OXQOHEQNSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 391.47, ALogP 2.5, HBA 5, HBD 2, PSA 74.69, QED 0.65
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C2CC2)c1
InChIKey: WVBXXFRDRUYJPZ-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.93, ALogP 3.31, HBA 10, HBD 3, PSA 161.42, QED 0.39
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(C)nc3)cc2)c2ccc(C)cc2n1
InChIKey: HWPXDAIDFOHAOQ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.5, ALogP 4.55, HBA 6, HBD 3, PSA 91.83, QED 0.43
Compound (SMILES): Cc1cccnc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: SUUXMFWZOJXEIH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.53, ALogP 4.28, HBA 9, HBD 2, PSA 124.74, QED 0.36
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccn[nH]4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
InChIKey: KHNGNEXALFGUOY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.48, ALogP 3.6, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): Cc1cccc2cc(Cn3nc(CF)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIKey: FZCQILRZFQOOHZ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 3.54, HBA 7, HBD 1, PSA 91.62, QED 0.49
Compound (SMILES): CNC(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIKey: CEOIHEWUALYWFJ-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human PI3K p110delta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 425.5, ALogP 0.13, HBA 9, HBD 2, PSA 125.63, QED 0.71
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)c1cc2cccc(C)c2c(=O)n1-c1ccccc1
InChIKey: TVVSRSDERKNKLW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 4.53, HBA 6, HBD 2, PSA 88.49, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc([N+](=O)[O-])cc5)ccc4o3)cc2)cc1
InChIKey: SZJCSSKMAZDKFQ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
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 MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 595.57, ALogP 4.91, HBA 10, HBD 2, PSA 204.65, QED 0.17
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cncc(C2CC2)c1
InChIKey: WVBXXFRDRUYJPZ-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110alpha/p85alpha using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.93, ALogP 3.31, HBA 10, HBD 3, PSA 161.42, QED 0.39
Compound (SMILES): Cc1cccnc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: SUUXMFWZOJXEIH-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.53, ALogP 4.28, HBA 9, HBD 2, PSA 124.74, QED 0.36
Compound (SMILES): CC(C)(O)C(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIKey: ZYJDANGYFFRPQI-QHCPKHFHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3K p110beta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 468.56, ALogP 0.48, HBA 10, HBD 2, PSA 133.83, QED 0.65
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccn[nH]4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
InChIKey: KHNGNEXALFGUOY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.48, ALogP 3.6, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(C#N)c34)n(C3CC3)c(=O)c12
InChIKey: TYBLOSDTILERIQ-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 384.44, ALogP 3.96, HBA 6, HBD 2, PSA 99.39, QED 0.55
Compound (SMILES): CCOc1ccc(C[C@H]2C[C@@H](C(=O)NO)C2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
InChIKey: WFSWUBOROARLDR-OKILXGFUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 425.49, ALogP 2.36, HBA 7, HBD 3, PSA 122.13, QED 0.39
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CC3)c(=O)c12
InChIKey: FUFLATDMLLEZJE-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 438.49, ALogP 3.79, HBA 8, HBD 2, PSA 111.85, QED 0.44
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)c1cc2cccc(C)c2c(=O)n1-c1ccccc1
InChIKey: TVVSRSDERKNKLW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 4.53, HBA 6, HBD 2, PSA 88.49, QED 0.44