lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCCOCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: QSZHQEONAFXDOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR 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 can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 461.95, ALogP 3.6, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NCC3(C)COC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: ACRVFUXUPCCBKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR 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 can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 461.95, ALogP 3.5, HBA 6, HBD 2, PSA 103.02, QED 0.56
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: NGSVBOQNKNOEJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: mTOR 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 can be divided into two phases: the reaction phase and the detection phase.
Measurement: IC50 = 29.33 nM (pChEMBL 7.53000020980835)
Descriptors: MW 537.07, ALogP 4.69, HBA 6, HBD 1, PSA 88.24, QED 0.37
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)c1C#Cc1ccc(N)nc1
InChIKey: XOBVBAOBIUJKJW-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 474.57, ALogP 3.79, HBA 6, HBD 1, PSA 88.24, QED 0.45
Compound (SMILES): COCCN1CCN(C(=O)c2ccc(-c3ncnc(C)c3C#Cc3ccc(N)nc3)cc2)CC1
InChIKey: NFBQJEAMVJQPNT-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 456.55, ALogP 2.23, HBA 7, HBD 1, PSA 97.47, QED 0.59
Compound (SMILES): CCCCN1CCN(C(=O)c2ccc(-c3ncnc(C)c3C#Cc3ccc(N)nc3)cc2)CC1
InChIKey: VMWIOSJZNCHWFQ-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 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 454.58, ALogP 3.39, HBA 6, HBD 1, PSA 88.24, QED 0.59
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N3CCN4CCCCC4C3)cc2)c1C#Cc1ccc(N)nc1
InChIKey: DVYUVFVYIMAEQL-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 452.56, ALogP 3.14, HBA 6, HBD 1, PSA 88.24, QED 0.6
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)cc2)c1C#Cc1ccc(N)nc1
InChIKey: DVEMKUAALATMDU-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 516.63, ALogP 1.77, HBA 8, HBD 1, PSA 122.38, QED 0.52
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)cc2)c1C#Cc1ccc(N)nc1
InChIKey: IWIHZDXCNSYBLL-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 482.59, ALogP 2.77, HBA 7, HBD 1, PSA 97.47, QED 0.57
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N3CCN(CCO)CC3)cc2)c1C#Cc1ccc(N)nc1
InChIKey: RTWCHJYGOFLPDB-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 442.52, ALogP 1.58, HBA 7, HBD 2, PSA 108.47, QED 0.59
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N3CCN(C4CCCC4)CC3)cc2)c1C#Cc1ccc(N)nc1
InChIKey: RMIMZWQFVRCEID-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 466.59, ALogP 3.53, HBA 6, HBD 1, PSA 88.24, QED 0.59
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CCCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: XTFSJLJOOQXHKX-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 458.54, ALogP 3.05, HBA 6, HBD 2, PSA 97.03, QED 0.58
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CC(N4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: VONFXXSSJFKPNK-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 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 513.62, ALogP 2.73, HBA 7, HBD 2, PSA 100.27, QED 0.51
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: GRFDUUWXNPVOAS-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 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 444.51, ALogP 2.66, HBA 6, HBD 2, PSA 97.03, QED 0.6
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC[C@H]3CCCN3CC)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: PKJXKYVTJYQNPG-HXUWFJFHSA-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 = 566 nM (pChEMBL 6.25)
Descriptors: MW 472.57, ALogP 3.44, HBA 6, HBD 2, PSA 97.03, QED 0.53
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CCN(CCOC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: RGWYTANPSGDNEY-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 502.59, ALogP 3.06, HBA 7, HBD 2, PSA 106.26, QED 0.48
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CC(C)(C)N(C)C(C)(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: IDJOEEXNROJYDN-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 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 514.65, ALogP 4.6, HBA 6, HBD 2, PSA 97.03, QED 0.49
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](O)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: KUWGSNAXZXLPHP-KRWDZBQOSA-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 431.47, ALogP 2.43, HBA 6, HBD 2, PSA 105.23, QED 0.62
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](O)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: KUWGSNAXZXLPHP-QGZVFWFLSA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.47, ALogP 2.43, HBA 6, HBD 2, PSA 105.23, QED 0.62
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CCCN(C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: UESPRRZMRKHHKI-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 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 541.68, ALogP 3.51, HBA 7, HBD 2, PSA 100.27, QED 0.48
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CC(N4CCN(O)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: GDDWNPOHSCSVOO-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 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 515.59, ALogP 2.49, HBA 8, HBD 3, PSA 120.5, QED 0.44
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CC(N4CCCCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: QJUYJHHAXXJDGH-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 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 498.61, ALogP 3.97, HBA 6, HBD 2, PSA 97.03, QED 0.52
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CC(N4CCC(N5CCCC5)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: HBXOBFYWANCBAL-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 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 567.71, ALogP 4.04, HBA 7, HBD 2, PSA 100.27, QED 0.43
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CC(N4CCCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: PYKQGDGQYKLEFU-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 484.58, ALogP 3.58, HBA 6, HBD 2, PSA 97.03, QED 0.54
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CCN(C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: UDNXLTSRSSUKIN-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 527.65, ALogP 3.12, HBA 7, HBD 2, PSA 100.27, QED 0.49
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NCCN3CCCC3=O)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: XAMCSULWLMFXNB-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 472.52, ALogP 2.57, HBA 6, HBD 2, PSA 114.1, QED 0.53
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CCS(=O)(=O)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: XUXFQNOITDLBBL-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.54, ALogP 2.14, HBA 7, HBD 2, PSA 127.93, QED 0.55
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: NLCRTVPBMRDEFH-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 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 500.62, ALogP 4.26, HBA 6, HBD 3, PSA 105.82, QED 0.46
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NCC3(C)COC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: WCAZAKPQNWSACH-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 445.5, ALogP 2.99, HBA 6, HBD 2, PSA 103.02, QED 0.59
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N(C)C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: JQXHYLREINFLSA-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 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 458.54, ALogP 3, HBA 6, HBD 1, PSA 88.24, QED 0.61
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: YPCCVXJXZXZPEQ-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 493.56, ALogP 2.48, HBA 7, HBD 1, PSA 119.14, QED 0.55
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NCCN3CCOCC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: VWWQONBXUUJAMF-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 474.54, ALogP 2.28, HBA 7, HBD 2, PSA 106.26, QED 0.53
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCCO3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: XRBLQTMXBRMMHE-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.44, ALogP 3, HBA 6, HBD 1, PSA 94.23, QED 0.66
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCCCO3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: QGQCUJRMNQIEDZ-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 431.47, ALogP 3.39, HBA 6, HBD 1, PSA 94.23, QED 0.64
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: SSPFXPFUALWKTO-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 433.44, ALogP 1.97, HBA 7, HBD 2, PSA 114.46, QED 0.61
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)OC)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: HBIMKBBGJXQGMY-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 405.43, ALogP 2.86, HBA 6, HBD 1, PSA 94.23, QED 0.53
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCCO3)cc2)c1C#Cc1ccc(N)nc1
InChIKey: BOJADHJSGIYKND-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 399.45, ALogP 2.86, HBA 6, HBD 1, PSA 94.23, QED 0.68
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCCCO3)cc2)c1C#Cc1ccc(N)nc1
InChIKey: UFFLATSSXYBHLR-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 413.48, ALogP 3.25, HBA 6, HBD 1, PSA 94.23, QED 0.66
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)cc2)c1C#Cc1ccc(N)nc1
InChIKey: VKNCHRHOXLHESX-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 415.45, ALogP 1.83, HBA 7, HBD 2, PSA 114.46, QED 0.63
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)OC)cc2)c1C#Cc1ccc(N)nc1
InChIKey: CUVWRYOVGZYIIV-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 387.44, ALogP 2.72, HBA 6, HBD 1, PSA 94.23, QED 0.55
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N3CCCO3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: AZSTYRYVRLXDFR-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 403.42, ALogP 2.75, HBA 6, HBD 1, PSA 94.23, QED 0.66
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N3CCCCO3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: NCUIKEREXAIVDH-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 417.44, ALogP 3.14, HBA 6, HBD 1, PSA 94.23, QED 0.64
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: CAZSFPXTODYNIQ-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.42, ALogP 1.72, HBA 7, HBD 2, PSA 114.46, QED 0.61
Compound (SMILES): CON(C)C(=O)c1ccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)cc1F
InChIKey: IMWDNDGMPMCVGY-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.41, ALogP 2.6, HBA 6, HBD 1, PSA 94.23, QED 0.54
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N3CCCO3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: SCZLIDKBTXXXLS-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 419.87, ALogP 3.26, HBA 6, HBD 1, PSA 94.23, QED 0.64
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N3CCCCO3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: CIXXWJUPCRXLEC-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 433.9, ALogP 3.65, HBA 6, HBD 1, PSA 94.23, QED 0.62
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: OXCYLDKQSYHQHD-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 435.87, ALogP 2.23, HBA 7, HBD 2, PSA 114.46, QED 0.59
Compound (SMILES): CON(C)C(=O)c1ccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)cc1Cl
InChIKey: FLPZZBWHQYGQMT-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.86, ALogP 3.12, HBA 6, HBD 1, PSA 94.23, QED 0.53
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: METSGOGFKFMITK-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 500.58, ALogP 2.77, HBA 7, HBD 1, PSA 97.47, QED 0.55
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: ABNYACFXLIXBBW-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 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 484.58, ALogP 3.53, HBA 6, HBD 1, PSA 88.24, QED 0.57
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](N(C)C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: JQXHYLREINFLSA-LJQANCHMSA-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 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 458.54, ALogP 3, HBA 6, HBD 1, PSA 88.24, QED 0.61
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](N(C)C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: JQXHYLREINFLSA-IBGZPJMESA-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 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 458.54, ALogP 3, HBA 6, HBD 1, PSA 88.24, QED 0.61
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N(CC)CC)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: DOVWFMLVRSFVPW-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 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 486.6, ALogP 3.78, HBA 6, HBD 1, PSA 88.24, QED 0.53
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCOCC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: XIQOYYIJMBJMPH-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 431.47, ALogP 2.69, HBA 6, HBD 1, PSA 94.23, QED 0.64
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)nc2)c1C#Cc1ccc(N)nc1
InChIKey: KOELLVSXLRMOMC-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 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 427.51, ALogP 1.87, HBA 7, HBD 1, PSA 101.13, QED 0.64
Compound (SMILES): CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: WPVJZZMEAKIEQW-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 = 132.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 462.5, ALogP 2.75, HBA 6, HBD 1, PSA 88.24, QED 0.6