lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)cc(N(C[C@@H]2CCCN2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SYQCXJZLWMRWKD-SFHVURJKSA-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 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 444.54, ALogP 3.94, HBA 8, HBD 1, PSA 77.33, QED 0.46
Compound (SMILES): COc1cc(OC)cc(N(CC(C)N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AHWOGVXLWKIELS-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 418.5, ALogP 3.53, HBA 8, HBD 1, PSA 91.32, QED 0.49
Compound (SMILES): COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C(C)CN)c1
InChIKey: SOYCCBHGJYSWNQ-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 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.5, ALogP 3.53, HBA 8, HBD 1, PSA 91.32, QED 0.49
Compound (SMILES): COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)nc3c2)c1
InChIKey: SRQIALHPCHADMP-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 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 574.68, ALogP 5.21, HBA 10, HBD 1, PSA 115.07, QED 0.3
Compound (SMILES): COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C#N
InChIKey: QYTXJLQBSYAMGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) by KinaseGlo assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 492.54, ALogP 3.54, HBA 7, HBD 0, PSA 112.31, QED 0.43
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2nccs2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: LIJNMTKCVRVOGY-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 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.57, ALogP 4.69, HBA 9, HBD 0, PSA 78.19, QED 0.32
Compound (SMILES): CCCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1
InChIKey: OGLYLZSRSCUDKX-YMBRHYMPSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human recombinant DP receptor expressed in HEK293 cells assessed as effect on calcium accumulation by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 445.58, ALogP 5.16, HBA 5, HBD 2, PSA 87.07, QED 0.44
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cccc(N)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: VLBGQZMNQXPCIK-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 490.57, ALogP 4.82, HBA 8, HBD 1, PSA 91.32, QED 0.27
Compound (SMILES): COc1cc(OC)cc(N(Cc2nnc(NCCO)o2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: DTNHNJVOHCLYPS-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 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 502.54, ALogP 3.17, HBA 12, HBD 2, PSA 136.48, QED 0.29
Compound (SMILES): CNc1cccnc1C#CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: GBUHYEIUDCVWCP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 505.58, ALogP 4.67, HBA 9, HBD 1, PSA 90.22, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C)c4CCCO)nc3c2)c1
InChIKey: SQVQLWPBVNLBGK-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 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 463.54, ALogP 3.1, HBA 9, HBD 2, PSA 105.76, QED 0.37
Compound (SMILES): COc1cc(CC(=O)NCC(NC(=O)C(CCCNC(=O)c2cccc(I)c2)NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)c2ccc(C)c(Br)c2)C(N)=O)ccc1O
InChIKey: PXNYEUGGRMYQLD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Enzyme Kinetic Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in 3,3-dimethylglutarate buffer (50 mM 3,3-dimethylglutarate, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration at 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a SpectraMax Plus 384 Microplate Spectrophotometer (Molecular Devices). To determine the mode of inhibition, the reactions were initiated by the addition of PTP-MEG2 to the reaction mixtures (0.2 mL) containing various concentrations of pNPP with different concentrations of the inhibitor 7.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1085.63
Compound (SMILES): COc1cc(OC)cc(N(CC(O)CNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: QECODAPTOHJSRN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 476.58, ALogP 3.54, HBA 9, HBD 2, PSA 97.56, QED 0.36
Compound (SMILES): COc1cc(OC)c(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1Cl
InChIKey: LMNYJDMVSCGLHG-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 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 474.35, ALogP 4.48, HBA 8, HBD 1, PSA 85.53, QED 0.42
Compound (SMILES): COc1ccnc(C#CCN(c2ccc3ncc(-c4cnn(C)c4)nc3c2)c2c(F)c(OC)cc(OC)c2F)n1
InChIKey: JYQPFNMDHXKRKL-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 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 543.53, ALogP 4.31, HBA 10, HBD 0, PSA 100.31, QED 0.28
Compound (SMILES): COc1cc(OC)cc(N(CCCN)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1
InChIKey: IUNZJOJKNTUAGY-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 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.56, ALogP 4.58, HBA 8, HBD 1, PSA 91.32, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(Cc2ccncc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: IRABEPFZBWUTFB-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.52, ALogP 4.78, HBA 8, HBD 0, PSA 78.19, QED 0.35
Compound (SMILES): COc1cc(OC)cc(N(C[C@@H]2CCCN2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SYQCXJZLWMRWKD-SFHVURJKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 444.54, ALogP 3.94, HBA 8, HBD 1, PSA 77.33, QED 0.46
Compound (SMILES): COc1cc(OC)cc(N(CC(C)N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AHWOGVXLWKIELS-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 418.5, ALogP 3.53, HBA 8, HBD 1, PSA 91.32, QED 0.49
Compound (SMILES): COc1cc(OC)cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C(C)CN)c1
InChIKey: SOYCCBHGJYSWNQ-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 418.5, ALogP 3.53, HBA 8, HBD 1, PSA 91.32, QED 0.49
Compound (SMILES): COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)nc3c2)c1
InChIKey: SRQIALHPCHADMP-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 574.68, ALogP 5.21, HBA 10, HBD 1, PSA 115.07, QED 0.3
Compound (SMILES): COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C#N
InChIKey: QYTXJLQBSYAMGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of myristoylated PI3K-alpha (unknown origin) overexpressed in Rat1 cells assessed as inhibition of Akt phosphorylation
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 492.54, ALogP 3.54, HBA 7, HBD 0, PSA 112.31, QED 0.43
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2nccs2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: LIJNMTKCVRVOGY-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 482.57, ALogP 4.69, HBA 9, HBD 0, PSA 78.19, QED 0.32
Compound (SMILES): CCCCCCC(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1
InChIKey: OGLYLZSRSCUDKX-YMBRHYMPSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human recombinant EP2 receptor expressed in HEK-EBNA cells incubated for 30 mins by cAMP accumulation assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 445.58, ALogP 5.16, HBA 5, HBD 2, PSA 87.07, QED 0.44
Compound (SMILES): COc1cc(OC)cc(N(CC#Cc2cccc(N)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: VLBGQZMNQXPCIK-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 490.57, ALogP 4.82, HBA 8, HBD 1, PSA 91.32, QED 0.27
Compound (SMILES): COc1cc(OC)cc(N(Cc2nnc(NCCO)o2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: DTNHNJVOHCLYPS-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 502.54, ALogP 3.17, HBA 12, HBD 2, PSA 136.48, QED 0.29
Compound (SMILES): CNc1cccnc1C#CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: GBUHYEIUDCVWCP-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 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 505.58, ALogP 4.67, HBA 9, HBD 1, PSA 90.22, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C)c4CCCO)nc3c2)c1
InChIKey: SQVQLWPBVNLBGK-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 463.54, ALogP 3.1, HBA 9, HBD 2, PSA 105.76, QED 0.37
Compound (SMILES): COc1cc(CC(=O)NCC(NC(=O)C(CCCNC(=O)c2cccc(I)c2)NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)c2ccc(C)c(Br)c2)C(N)=O)ccc1O
InChIKey: PXNYEUGGRMYQLD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Enzyme Kinetic Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in 3,3-dimethylglutarate buffer (50 mM 3,3-dimethylglutarate, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration at 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a SpectraMax Plus 384 Microplate Spectrophotometer (Molecular Devices). To determine the mode of inhibition, the reactions were initiated by the addition of PTP-MEG2 to the reaction mixtures (0.2 mL) containing various concentrations of pNPP with different concentrations of the inhibitor 7.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1085.63
Compound (SMILES): COc1cc(OC)cc(N(CC(O)CNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: QECODAPTOHJSRN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 476.58, ALogP 3.54, HBA 9, HBD 2, PSA 97.56, QED 0.36
Compound (SMILES): COc1cc(OC)c(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1Cl
InChIKey: LMNYJDMVSCGLHG-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 474.35, ALogP 4.48, HBA 8, HBD 1, PSA 85.53, QED 0.42
Compound (SMILES): COc1ccnc(C#CCN(c2ccc3ncc(-c4cnn(C)c4)nc3c2)c2c(F)c(OC)cc(OC)c2F)n1
InChIKey: JYQPFNMDHXKRKL-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 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 543.53, ALogP 4.31, HBA 10, HBD 0, PSA 100.31, QED 0.28
Compound (SMILES): COc1cc(OC)cc(N(CCCN)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1
InChIKey: IUNZJOJKNTUAGY-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 446.56, ALogP 4.58, HBA 8, HBD 1, PSA 91.32, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(Cc2ccncc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: IRABEPFZBWUTFB-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 452.52, ALogP 4.78, HBA 8, HBD 0, PSA 78.19, QED 0.35
Compound (SMILES): COc1cc(OC)cc(N(C[C@@H]2CCCN2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: SYQCXJZLWMRWKD-SFHVURJKSA-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 3.94, HBA 8, HBD 1, PSA 77.33, QED 0.46
Compound (SMILES): COc1cc(OC)cc(N(CC(C)N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: AHWOGVXLWKIELS-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 418.5, ALogP 3.53, HBA 8, HBD 1, PSA 91.32, QED 0.49
Compound (SMILES): COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C#N
InChIKey: QYTXJLQBSYAMGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) by KinaseGlo assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 492.54, ALogP 3.54, HBA 7, HBD 0, PSA 112.31, QED 0.43
Compound (SMILES): COc1cc(CC(=O)NCC(NC(=O)C(CCCNC(=O)c2cccc(I)c2)NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)c2ccc(C)c(Br)c2)C(N)=O)ccc1O
InChIKey: PXNYEUGGRMYQLD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q12913
Assay: Enzyme Kinetic Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in 3,3-dimethylglutarate buffer (50 mM 3,3-dimethylglutarate, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration at 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a SpectraMax Plus 384 Microplate Spectrophotometer (Molecular Devices). To determine the mode of inhibition, the reactions were initiated by the addition of PTP-MEG2 to the reaction mixtures (0.2 mL) containing various concentrations of pNPP with different concentrations of the inhibitor 7.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1085.63
Compound (SMILES): COc1cc(OC)cc(N(CC(O)CNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: QECODAPTOHJSRN-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 476.58, ALogP 3.54, HBA 9, HBD 2, PSA 97.56, QED 0.36
Compound (SMILES): COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C#N
InChIKey: QYTXJLQBSYAMGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of myristoylated PI3K-beta (unknown origin) overexpressed in Rat1 cells assessed as inhibition of Akt phosphorylation
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 492.54, ALogP 3.54, HBA 7, HBD 0, PSA 112.31, QED 0.43
Compound (SMILES): COc1cc(CC(=O)NCC(NC(=O)C(CCCNC(=O)c2cccc(I)c2)NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)c2ccc(C)c(Br)c2)C(N)=O)ccc1O
InChIKey: PXNYEUGGRMYQLD-UHFFFAOYSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Enzyme Kinetic Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in 3,3-dimethylglutarate buffer (50 mM 3,3-dimethylglutarate, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration at 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a SpectraMax Plus 384 Microplate Spectrophotometer (Molecular Devices). To determine the mode of inhibition, the reactions were initiated by the addition of PTP-MEG2 to the reaction mixtures (0.2 mL) containing various concentrations of pNPP with different concentrations of the inhibitor 7.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1085.63
Compound (SMILES): COc1cc(OC)cc(N(CC(O)CNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: QECODAPTOHJSRN-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 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 476.58, ALogP 3.54, HBA 9, HBD 2, PSA 97.56, QED 0.36
Compound (SMILES): COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C#N
InChIKey: QYTXJLQBSYAMGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes assessed as reduction in anti-IgM stimulated CD86 expression pretreated for 1 hr followed by anti-IgM stimulation after 24 hrs by flow cytometric analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 492.54, ALogP 3.54, HBA 7, HBD 0, PSA 112.31, QED 0.43
Compound (SMILES): COc1cc(CC(=O)NCC(NC(=O)C(CCCNC(=O)c2cccc(I)c2)NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)c2ccc(C)c(Br)c2)C(N)=O)ccc1O
InChIKey: PXNYEUGGRMYQLD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase mu (SINGLE PROTEIN), Homo sapiens
UniProt: P28827
Assay: Enzyme Kinetic Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in 3,3-dimethylglutarate buffer (50 mM 3,3-dimethylglutarate, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration at 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a SpectraMax Plus 384 Microplate Spectrophotometer (Molecular Devices). To determine the mode of inhibition, the reactions were initiated by the addition of PTP-MEG2 to the reaction mixtures (0.2 mL) containing various concentrations of pNPP with different concentrations of the inhibitor 7.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1085.63
Compound (SMILES): COc1cc(OC)cc(N(CC(O)CNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: QECODAPTOHJSRN-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 476.58, ALogP 3.54, HBA 9, HBD 2, PSA 97.56, QED 0.36
Compound (SMILES): COc1cc(CC(=O)NCC(NC(=O)C(CCCNC(=O)c2cccc(I)c2)NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)c2ccc(C)c(Br)c2)C(N)=O)ccc1O
InChIKey: PXNYEUGGRMYQLD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Enzyme Kinetic Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in 3,3-dimethylglutarate buffer (50 mM 3,3-dimethylglutarate, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration at 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a SpectraMax Plus 384 Microplate Spectrophotometer (Molecular Devices). To determine the mode of inhibition, the reactions were initiated by the addition of PTP-MEG2 to the reaction mixtures (0.2 mL) containing various concentrations of pNPP with different concentrations of the inhibitor 7.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1085.63
Compound (SMILES): COc1cc(CC(=O)NCC(NC(=O)C(CCCNC(=O)c2cccc(I)c2)NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)c2ccc(C)c(Br)c2)C(N)=O)ccc1O
InChIKey: PXNYEUGGRMYQLD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Enzyme Kinetic Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in 3,3-dimethylglutarate buffer (50 mM 3,3-dimethylglutarate, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration at 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a SpectraMax Plus 384 Microplate Spectrophotometer (Molecular Devices). To determine the mode of inhibition, the reactions were initiated by the addition of PTP-MEG2 to the reaction mixtures (0.2 mL) containing various concentrations of pNPP with different concentrations of the inhibitor 7.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1085.63
Compound (SMILES): COc1cc(CC(=O)NCC(NC(=O)C(CCCNC(=O)c2cccc(I)c2)NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)c2ccc(C)c(Br)c2)C(N)=O)ccc1O
InChIKey: PXNYEUGGRMYQLD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Enzyme Kinetic Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in 3,3-dimethylglutarate buffer (50 mM 3,3-dimethylglutarate, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration at 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a SpectraMax Plus 384 Microplate Spectrophotometer (Molecular Devices). To determine the mode of inhibition, the reactions were initiated by the addition of PTP-MEG2 to the reaction mixtures (0.2 mL) containing various concentrations of pNPP with different concentrations of the inhibitor 7.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1085.63
Compound (SMILES): COc1cc(CC(=O)NCC(NC(=O)C(CCCNC(=O)c2cccc(I)c2)NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)c2ccc(C)c(Br)c2)C(N)=O)ccc1O
InChIKey: PXNYEUGGRMYQLD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P26045
Assay: Enzyme Kinetic Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in 3,3-dimethylglutarate buffer (50 mM 3,3-dimethylglutarate, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration at 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a SpectraMax Plus 384 Microplate Spectrophotometer (Molecular Devices). To determine the mode of inhibition, the reactions were initiated by the addition of PTP-MEG2 to the reaction mixtures (0.2 mL) containing various concentrations of pNPP with different concentrations of the inhibitor 7.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1085.63
Compound (SMILES): COc1cc(CC(=O)NCC(NC(=O)C(CCCNC(=O)c2cccc(I)c2)NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)c2ccc(C)c(Br)c2)C(N)=O)ccc1O
InChIKey: PXNYEUGGRMYQLD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Enzyme Kinetic Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in 3,3-dimethylglutarate buffer (50 mM 3,3-dimethylglutarate, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration at 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a SpectraMax Plus 384 Microplate Spectrophotometer (Molecular Devices). To determine the mode of inhibition, the reactions were initiated by the addition of PTP-MEG2 to the reaction mixtures (0.2 mL) containing various concentrations of pNPP with different concentrations of the inhibitor 7.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1085.63
Compound (SMILES): COc1cc(CC(=O)NCC(NC(=O)C(CCCNC(=O)c2cccc(I)c2)NC(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)c2ccc(C)c(Br)c2)C(N)=O)ccc1O
InChIKey: PXNYEUGGRMYQLD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Enzyme Kinetic Assay: PTP activity was assayed using p-nitrophenyl phosphate (pNPP) as a substrate in 3,3-dimethylglutarate buffer (50 mM 3,3-dimethylglutarate, pH 7.0, 1 mM EDTA, 150 mM NaCl, 2 mM DTT, 0.1 mg/mL BSA) at 25° C. The assays were performed in 96-well plates. Normally, to determine the IC50 values, the reaction was initiated by the addition of enzyme (final concentration at 10 nM) to a reaction mixture (0.2 mL) containing 2 mM (Km for the substrate) pNPP with various concentrations of inhibitors. The reaction rate was measured using a SpectraMax Plus 384 Microplate Spectrophotometer (Molecular Devices). To determine the mode of inhibition, the reactions were initiated by the addition of PTP-MEG2 to the reaction mixtures (0.2 mL) containing various concentrations of pNPP with different concentrations of the inhibitor 7.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1085.63
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccncc4)oc23)[C@H](O)C1
InChIKey: MPBLVVMMAMGCPJ-BLLLJJGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human His6-tagged CDK9/cyclin T1 expressed in baculovirus infected sf9 cells using GST-CTD as substrate after 10 mins in presence of [gamma-32P]ATP by SDS-PAGE analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 368.39, ALogP 2.05, HBA 7, HBD 3, PSA 107.03, QED 0.64
Compound (SMILES): COC(=O)c1ccc2nc(N(C)C)nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2c1
InChIKey: LTMRAHNMLFYWGG-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 = 2142 nM (pChEMBL 5.670000076293945)
Descriptors: MW 473.51, ALogP 4.49, HBA 7, HBD 2, PSA 96.45, QED 0.38
Compound (SMILES): CCOCc1cc2cnc(Nc3ccc(N4CCOCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AFNOMJNGXFOVCJ-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 5.301000118255615)
Descriptors: MW 450.54, ALogP 3.42, HBA 9, HBD 1, PSA 94.4, QED 0.59
Compound (SMILES): CCN(CC)c1nc(NCc2ccc(NC(=O)C3CCN(Cc4ccc(F)cc4)CC3)cc2)c2cc(C(F)(F)F)ccc2n1
InChIKey: FMQIPZPIEGHYNH-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 > 4107 nM (pChEMBL 5.386000156402588)
Descriptors: MW 608.68, ALogP 7.1, HBA 6, HBD 2, PSA 73.39, QED 0.19
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(C(N)=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: ZBMSILUYNLJEMN-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 439.48, ALogP 2.48, HBA 8, HBD 2, PSA 134.71, QED 0.44
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIKey: OYUPNTBJUKVCPL-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 = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 444.51, ALogP 5.4, HBA 5, HBD 3, PSA 82.18, QED 0.37
Compound (SMILES): Cc1ccc2nc(N3CCN[C@@H](C)C3)nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2c1
InChIKey: DCXKFVRAFWMNLE-IBGZPJMESA-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 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 484.58, ALogP 4.74, HBA 6, HBD 3, PSA 82.18, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCC3)CNC5=O)nc2)CC1
InChIKey: NCACIGFDMRLLIY-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 432.53, ALogP 2.33, HBA 8, HBD 2, PSA 91.21, QED 0.66
Compound (SMILES): O=C(Nc1ccc(CNc2nc(N3CCCC3)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1
InChIKey: KBTMSHBWOZXTIL-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 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 525.96, ALogP 6.77, HBA 5, HBD 2, PSA 70.15, QED 0.29
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
InChIKey: LAYNQKZCFROFGL-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 510.5, ALogP 4.72, HBA 8, HBD 2, PSA 111.85, QED 0.36
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(C(=O)O)cc5)ccc4o3)cc2)cc1
InChIKey: GIICLPRKARRCTF-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 593.6, ALogP 4.49, HBA 8, HBD 4, PSA 192.97, QED 0.19
Compound (SMILES): C=Cc1ccc2nc(N(C)C)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1
InChIKey: SNCNFKSRYUUHAW-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 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 520.68, ALogP 5.8, HBA 6, HBD 2, PSA 73.39, QED 0.29
Compound (SMILES): COc1ccc2cc1[C@@H](C)CN(C)C(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1
InChIKey: DRLAOAUSFABNAU-QPHCHLROSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 37 degC
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 660.77, ALogP 5.29, HBA 8, HBD 3, PSA 146.96, QED 0.26
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIKey: WUMGKAVWTFXBSH-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 482.94, ALogP 4.11, HBA 8, HBD 2, PSA 120.3, QED 0.39
Compound (SMILES): CC(=O)Nc1nc2cc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4)c4ncnc(N)c34)ccc2o1
InChIKey: AGZWRHMGHQGYHA-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 556.59, ALogP 4.84, HBA 10, HBD 2, PSA 146.75, QED 0.31
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(C#N)cc3)cc2)c2cc(C)ccc2n1
InChIKey: RTCXEIPGGCCRLN-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 = 2707 nM (pChEMBL 5.570000171661377)
Descriptors: MW 422.49, ALogP 4.72, HBA 6, HBD 3, PSA 102.73, QED 0.42
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(C3CC3)c(=O)c12
InChIKey: XKHASMAALGBCSO-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 360.42, ALogP 3.48, HBA 6, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4OC)ccc3o2)cc1
InChIKey: GQPVWDHUHXFDMI-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 565.63, ALogP 5.11, HBA 8, HBD 2, PSA 136.83, QED 0.25
Compound (SMILES): Cc1ccc2nc(N3CCN(C)CC3)nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2c1
InChIKey: JRZWQMYTALGTIN-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 > 20637 nM (pChEMBL 4.684999942779541)
Descriptors: MW 484.58, ALogP 4.69, HBA 6, HBD 2, PSA 73.39, QED 0.41
Compound (SMILES): C(=C/c1n[nH]c2cc(-c3ccncc3)ccc12)\c1ccccc1
InChIKey: MMAITFLGUFEIIV-RMKNXTFCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 297.36, ALogP 4.8, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21
InChIKey: XOQLCVLZWLEHOX-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human full length FLAG-tagged PRMT5/human His6-tagged MEP50 expressed in baculovirus-infected Sf9 cells assessed as reduction in tritium incorporation into peptide substrate using human Histone H4 (1 to 15 residues) and [3H]SAM as substrate preincubated with enzyme and H4 for 30 mins followed by [3H]SAM addition and measured after 120 mins by radioactive flashplate assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 413.52, ALogP 4.04, HBA 5, HBD 1, PSA 50.52, QED 0.52
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(C(N)=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: ZBMSILUYNLJEMN-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 439.48, ALogP 2.48, HBA 8, HBD 2, PSA 134.71, QED 0.44
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(Br)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: VBXHOCIRRABFDD-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 475.35, ALogP 4.14, HBA 7, HBD 1, PSA 91.62, QED 0.42
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIKey: WUMGKAVWTFXBSH-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 482.94, ALogP 4.11, HBA 8, HBD 2, PSA 120.3, QED 0.39
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3cc(N)nc(Cl)n3)n(-c3ccccc3)c(=O)c12
InChIKey: FUGXOIKZLQQLKY-AWEZNQCLSA-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 405.89, ALogP 4.5, HBA 6, HBD 2, PSA 85.83, QED 0.49
Compound (SMILES): CCOC(=O)C1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: KKZWTCQQRNGVOY-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel alpha1B/alpha2b/beta1b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q8CFG6
Assay: Antagonist activity at rat brain alpha1B/alpha2b/beta1b N-type calcium channel expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 532.68, ALogP 6.07, HBA 4, HBD 0, PSA 49.85, QED 0.25
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4OC)ccc3o2)cc1
InChIKey: GQPVWDHUHXFDMI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 565.63, ALogP 5.11, HBA 8, HBD 2, PSA 136.83, QED 0.25