lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: OOVUFAWLHUGLLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 666.85, ALogP 4.59, HBA 10, HBD 2, PSA 103.17, QED 0.3
Compound (SMILES): Cc1ncnc(N2CCOC(C)(C)C2)c1C#Cc1ccc(N)nc1
InChIKey: XKFVRWJKNIZZJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 323.4, ALogP 1.78, HBA 6, HBD 1, PSA 77.16, QED 0.81
Compound (SMILES): COCCN1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1
InChIKey: ZYJLQWLDYNWPIR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 352.44, ALogP 0.93, HBA 7, HBD 1, PSA 80.4, QED 0.82
Compound (SMILES): Cc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1
InChIKey: XUQZQQUPKNHAKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.41, ALogP 0.73, HBA 6, HBD 1, PSA 90.99, QED 0.61
Compound (SMILES): Cc1ncnc(N2CCOCC2)c1C#Cc1ccc(N)nc1
InChIKey: OABOEKPXWBGVTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 295.35, ALogP 1, HBA 6, HBD 1, PSA 77.16, QED 0.79
Compound (SMILES): Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: XZOWNDNQXMUCOC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 334.43, ALogP 1.45, HBA 6, HBD 1, PSA 71.17, QED 0.84
Compound (SMILES): Cc1ncnc(N2CCCOCC2)c1C#Cc1ccc(N)nc1
InChIKey: LYONYOBUMSHVDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 309.37, ALogP 1.39, HBA 6, HBD 1, PSA 77.16, QED 0.8
Compound (SMILES): CC(=O)N1CCCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1
InChIKey: QXKWPMARGVJDLS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 350.43, ALogP 1.22, HBA 6, HBD 1, PSA 88.24, QED 0.78
Compound (SMILES): Cc1ncnc(N2CCN(C)CC2)c1C#Cc1ccc(N)nc1
InChIKey: PZOXQECLORPCTJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 308.39, ALogP 0.91, HBA 6, HBD 1, PSA 71.17, QED 0.79
Compound (SMILES): Cc1ncnc(N2C[C@@H](C)O[C@@H](C)C2)c1C#Cc1ccc(N)nc1
InChIKey: BTQGTEOACTXARD-BETUJISGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 323.4, ALogP 1.78, HBA 6, HBD 1, PSA 77.16, QED 0.81
Compound (SMILES): Cc1ncnc(N2CCNC(=O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: GYZGMOYNXRXELF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 322.37, ALogP 0.49, HBA 6, HBD 2, PSA 97.03, QED 0.74
Compound (SMILES): CCc1ncnc(N2CCC(C(C)(C)O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: ZVEOOEASAJCVCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 365.48, ALogP 2.4, HBA 6, HBD 2, PSA 88.16, QED 0.81
Compound (SMILES): CCc1ncnc(N2CCC(O)(C3CCCCC3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: PXLMCGVYEIIIEO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 405.55, ALogP 3.33, HBA 6, HBD 2, PSA 88.16, QED 0.76
Compound (SMILES): Cc1ncnc(N2CCC(CC(C)(C)O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: JAHCOPWGKWTXIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.48, ALogP 2.54, HBA 6, HBD 2, PSA 88.16, QED 0.81
Compound (SMILES): CCc1ncnc(N2CCC(CC(C)(C)O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: UAILEFOJJKPZDK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 379.51, ALogP 2.79, HBA 6, HBD 2, PSA 88.16, QED 0.79
Compound (SMILES): CCc1ncnc(N2CCC(C=C(C)C)CC2)c1C#Cc1ccc(N)nc1
InChIKey: WPKCXIBHOZSFMI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 361.49, ALogP 3.6, HBA 5, HBD 1, PSA 67.93, QED 0.67
Compound (SMILES): CCc1ncnc(N2CCC(O)(c3ccccc3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: QHFOEXOUGXQNEY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 399.5, ALogP 2.9, HBA 6, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): CCc1ncnc(N2CCC(O)(Cc3ccccc3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: SZTUBVKCQZZXLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 413.53, ALogP 2.99, HBA 6, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): CCc1ncnc(N2CCC(CCO)CC2)c1C#Cc1ccc(N)nc1
InChIKey: YYUGXMIVWRYUSI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 351.45, ALogP 2.01, HBA 6, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): CCc1ncnc(N2CCC(O)(C(F)(F)F)CC2)c1C#Cc1ccc(N)nc1
InChIKey: AIDMXXRYUDRZOV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.4, ALogP 2.31, HBA 6, HBD 2, PSA 88.16, QED 0.76
Compound (SMILES): CCc1ncnc(N2CCCC(NC(C)=O)C2)c1C#Cc1ccc(N)nc1
InChIKey: QJOOALIZQCGIAE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 364.45, ALogP 1.52, HBA 6, HBD 2, PSA 97.03, QED 0.8
Compound (SMILES): CCc1ncnc(N2CCC(NC(C)=O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: CXLQFQKXTAEYMF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 364.45, ALogP 1.52, HBA 6, HBD 2, PSA 97.03, QED 0.8
Compound (SMILES): CCc1ncnc(N2CCC3(CC2)OCCO3)c1C#Cc1ccc(N)nc1
InChIKey: PYUQJEKKWDCSKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 365.44, ALogP 1.76, HBA 7, HBD 1, PSA 86.39, QED 0.81
Compound (SMILES): CCc1ncnc(N2CCC(C)(O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: KRWGDCDIPMGLNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Activity Assay: The mTOR kinase TR-FRET assay utilizes a physiologically relevant protein substrate for mTOR (4E-BP1, labeled with an acceptor fluorophore (Green Fluorescent Protein) and paired with a corresponding Tb-labeled phospho-specific antibody. The assay itself is divided into two phases: the reaction phase and the detection phase. In the reaction phase, all components required for the kinase reaction are added to the well, including the labeled protein substrate. The reaction is allowed to incubate for 60 minutes. After the reaction, EDTA is added to stop the kinase reaction, and terbium-labeled antibody is added to bind phosphorylated product. Because the terbium chelate is stable at the EDTA concentrations used to stop a kinase assay, the antibody and EDTA can be pre-mixed prior to addition to minimize pipetting steps. Binding of the terbium labeled antibody to the fluorophore-labeled phosphorylated product brings the terbium and GFP into proximity, resulting in an increase in TR-FRET.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 337.43, ALogP 1.77, HBA 6, HBD 2, PSA 88.16, QED 0.81
Compound (SMILES): CC(=O)NC1CCCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)C1
InChIKey: WOCXCOUVAZGZNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.43, ALogP 1.27, HBA 6, HBD 2, PSA 97.03, QED 0.79
Compound (SMILES): CC(=O)NC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1
InChIKey: RPZBPDOCHOKZQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 350.43, ALogP 1.27, HBA 6, HBD 2, PSA 97.03, QED 0.79
Compound (SMILES): Cc1ncnc(N2CCC3(CC2)OCCO3)c1C#Cc1ccc(N)nc1
InChIKey: BSSHDKHPBMJLRV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 351.41, ALogP 1.51, HBA 7, HBD 1, PSA 86.39, QED 0.78
Compound (SMILES): Cc1ncnc(N2CCC(O)(c3ccccc3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: CKTUCQZSHQJNJV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 385.47, ALogP 2.65, HBA 6, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): Cc1ncnc(N2CCC(O)(Cc3ccccc3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: NLQHIZHRKYGMLL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.5, ALogP 2.74, HBA 6, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): CCc1ncnc(N2CCC(CCO)CC2)c1C#Cc1ccc(C)nc1
InChIKey: QMHYOAKQJNKZEG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 350.47, ALogP 2.74, HBA 5, HBD 1, PSA 62.14, QED 0.86
Compound (SMILES): Cc1ncnc(N2CCC(CCO)CC2)c1C#Cc1ccc(N)nc1
InChIKey: MFTBDTMRLLVYSZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 337.43, ALogP 1.76, HBA 6, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): CCc1ncnc(N2CCC(O)(C(F)(F)F)CC2)c1C#Cc1ccc(C)nc1
InChIKey: XGSXMQJMEFCWPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 390.41, ALogP 3.04, HBA 5, HBD 1, PSA 62.14, QED 0.8
Compound (SMILES): Cc1ncnc(N2CCC(O)(C(F)(F)F)CC2)c1C#Cc1ccc(N)nc1
InChIKey: GFLSRBOPZGKHLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 377.37, ALogP 2.06, HBA 6, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): CCc1ncnc(N2CCC(O)(CC)CC2)c1C#Cc1ccc(C)nc1
InChIKey: SRUJLJQMEMTLHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 350.47, ALogP 2.88, HBA 5, HBD 1, PSA 62.14, QED 0.86
Compound (SMILES): CCc1ncnc(N2CCC(O)(CC)CC2)c1C#Cc1ccc(N)nc1
InChIKey: KVUIQBXRXGNAPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.45, ALogP 2.16, HBA 6, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): CCc1ncnc(N2CCC(O)(C(C)C)CC2)c1C#Cc1ccc(C)nc1
InChIKey: ADTBLSNEZSDCAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 364.49, ALogP 3.13, HBA 5, HBD 1, PSA 62.14, QED 0.85
Compound (SMILES): CCC1(O)CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1
InChIKey: GTWXIJHDLBDFAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.43, ALogP 1.9, HBA 6, HBD 2, PSA 88.16, QED 0.81
Compound (SMILES): CCc1ncnc(N2CCC(OCCOC)CC2)c1C#Cc1ccc(N)nc1
InChIKey: OIJVIPXAEAFEAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 381.48, ALogP 2.05, HBA 7, HBD 1, PSA 86.39, QED 0.61
Compound (SMILES): COC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1
InChIKey: OZEPNQWFDFBLQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 323.4, ALogP 1.78, HBA 6, HBD 1, PSA 77.16, QED 0.85
Compound (SMILES): CCc1ncnc(N2CCC(COC)CC2)c1C#Cc1ccc(N)nc1
InChIKey: SZCTZNUTYQSQRU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 351.45, ALogP 2.28, HBA 6, HBD 1, PSA 77.16, QED 0.85
Compound (SMILES): CCc1ncnc(N2CCN(C(C)=O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: GKROGJIGFRYBLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 350.43, ALogP 1.08, HBA 6, HBD 1, PSA 88.24, QED 0.82
Compound (SMILES): CCc1ncnc(N2CCC(C(F)(F)F)CC2)c1C#Cc1ccc(N)nc1
InChIKey: LPGOIQYONPWJMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.4, ALogP 3.19, HBA 5, HBD 1, PSA 67.93, QED 0.82
Compound (SMILES): CCc1ncnc(N2CCC(F)(F)CC2)c1C#Cc1ccc(N)nc1
InChIKey: DRJQAUNEOLHBSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 343.38, ALogP 2.65, HBA 5, HBD 1, PSA 67.93, QED 0.85
Compound (SMILES): CCc1ncnc(N2CCN(S(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: UCMVQGINVPKUQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 386.48, ALogP 0.5, HBA 7, HBD 1, PSA 105.31, QED 0.77
Compound (SMILES): CCc1ncnc(N2CCC(OC)CC2)c1C#Cc1ccc(N)nc1
InChIKey: RKRNEPOVPHARMC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 337.43, ALogP 2.03, HBA 6, HBD 1, PSA 77.16, QED 0.86
Compound (SMILES): CCc1ncnc(N2CCC(CO)CC2)c1C#Cc1ccc(N)nc1
InChIKey: ZGSHMOGPQWNQAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 337.43, ALogP 1.62, HBA 6, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): CCOC1CCN(c2ncnc(CC)c2C#Cc2ccc(N)nc2)CC1
InChIKey: BUQSQEXGKKKRSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 351.45, ALogP 2.42, HBA 6, HBD 1, PSA 77.16, QED 0.85
Compound (SMILES): CCc1ncnc(N2CCC(O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: OHYYHNLBRITFQG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 323.4, ALogP 1.38, HBA 6, HBD 2, PSA 88.16, QED 0.81
Compound (SMILES): CCc1ncnc(N2CCCC(CO)C2)c1C#Cc1ccc(N)nc1
InChIKey: BVGIFNCMGLFLBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 337.43, ALogP 1.62, HBA 6, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): CCc1ncnc(N2CCOC(C)(C)C2)c1C#Cc1ccc(N)nc1
InChIKey: OJKQKRMQTDFQKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 337.43, ALogP 2.03, HBA 6, HBD 1, PSA 77.16, QED 0.85
Compound (SMILES): CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: JWAZVLLJBVJOLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 348.45, ALogP 1.7, HBA 6, HBD 1, PSA 71.17, QED 0.85
Compound (SMILES): CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1
InChIKey: YLUPSIMVGGVLQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 341.44, ALogP 0.98, HBA 6, HBD 1, PSA 90.99, QED 0.65
Compound (SMILES): CCc1ncnc(N2CCS(=O)(=O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: VMFADTCYGITFFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 357.44, ALogP 0.65, HBA 7, HBD 1, PSA 102.07, QED 0.79
Compound (SMILES): CCc1ncnc(N2CCNC(=O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: FGVDDSSIGUHFSC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 336.4, ALogP 0.74, HBA 6, HBD 2, PSA 97.03, QED 0.79
Compound (SMILES): CCc1ncnc(N2CCN(CCOC)CC2)c1C#Cc1ccc(N)nc1
InChIKey: RAURMEAHEGZVNH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 366.47, ALogP 1.18, HBA 7, HBD 1, PSA 80.4, QED 0.8
Compound (SMILES): CCc1ncnc(N2CCN(C)CC2)c1C#Cc1ccc(N)nc1
InChIKey: ZZSGUWJQLLJZHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 1551 nM (pChEMBL 5.809999942779541)
Descriptors: MW 322.42, ALogP 1.17, HBA 6, HBD 1, PSA 71.17, QED 0.84