lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: YQFLDUBZECPVCJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 531.66, ALogP 6.05, HBA 7, HBD 3, PSA 124.74, QED 0.25
Compound (SMILES): CC(=O)OC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: DKADWWCHCFQWRZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 575.67, ALogP 5.35, HBA 9, HBD 3, PSA 151.04, QED 0.22
Compound (SMILES): CC(C)(O)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: GRDNCQFNSUBTSA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 533.64, ALogP 4.78, HBA 8, HBD 4, PSA 144.97, QED 0.25
Compound (SMILES): C[C@H](O)CNC(=O)c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: DOCHXEHAHKHVRX-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 533.64, ALogP 4.18, HBA 8, HBD 4, PSA 144.97, QED 0.25
Compound (SMILES): C[C@@H](O)CNC(=O)c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: DOCHXEHAHKHVRX-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 533.64, ALogP 4.18, HBA 8, HBD 4, PSA 144.97, QED 0.25
Compound (SMILES): CN(C)C(=O)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIKey: RDJQWBMPPFHDAB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 586.74, ALogP 5.37, HBA 8, HBD 2, PSA 119.19, QED 0.27
Compound (SMILES): CCN(CC)C(=O)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIKey: BXMVUEBGZCWIKD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 614.8, ALogP 6.15, HBA 8, HBD 2, PSA 119.19, QED 0.22
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(C(=O)N5CCOCC5)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: AGFPUGFDIATFEQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 628.78, ALogP 5.14, HBA 9, HBD 2, PSA 128.42, QED 0.26
Compound (SMILES): CC(=O)NC1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIKey: NNZWQEVDDAQCGE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 572.72, ALogP 5.17, HBA 8, HBD 3, PSA 127.98, QED 0.26
Compound (SMILES): CCC(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIKey: RXORTACENZHOOR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 572.72, ALogP 5.13, HBA 8, HBD 2, PSA 119.19, QED 0.29
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCN(C(=O)C5CC5)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: SBABAXGJFRBKNM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 584.73, ALogP 5.13, HBA 8, HBD 2, PSA 119.19, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIKey: IGHFMAADKBKBDC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 600.77, ALogP 5.76, HBA 8, HBD 2, PSA 119.19, QED 0.26
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C[C@H](C)O1
InChIKey: LZWGJFSNUBMYRN-SZPZYZBQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 545.69, ALogP 5.68, HBA 8, HBD 2, PSA 108.11, QED 0.29
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCS(=O)(=O)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: MHXDFKXYTDYTRJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 565.7, ALogP 4.3, HBA 9, HBD 2, PSA 133.02, QED 0.32
Compound (SMILES): Nc1ncccc1-c1nc2ccc(Nc3ccc(N4CCOCC4)cc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: FHTMZOQTQFTMNQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 8.72 nM (pChEMBL 8.0600004196167)
Descriptors: MW 532.65, ALogP 4.98, HBA 9, HBD 3, PSA 120.14, QED 0.28
Compound (SMILES): Cc1cncc(-c2ccsc2)c1
InChIKey: RLRUVKPUJIHPCF-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system by fluorometry
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 175.26, ALogP 3.12, HBA 2, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Nc1ccc(-c2cccnc2)s1
InChIKey: NQVNWLWVULSZAV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-mediated testosterone 6-hydroxylation in presence of NADPH-generating system, G6P and G6P dehydrogenase
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 176.24, ALogP 2.39, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): NCC1CCC(c2cccnc2)O1
InChIKey: BZSFZSCNTDEVRV-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as reduction in CYP2A6-mediated nicotine oxidase activity using [3H]-nicotine in presence of NADPH-generating system incubated for 20 mins by TLC/radiometric assay
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 178.24, ALogP 1.26, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): BrCC1CCC(c2cccnc2)O1
InChIKey: BUVIXGCPOSSJGD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as reduction in CYP2A6-mediated nicotine oxidase activity using [3H]-nicotine in presence of NADPH-generating system incubated for 20 mins by TLC/radiometric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 242.12, ALogP 2.7, HBA 2, HBD 0, PSA 22.12, QED 0.74
Compound (SMILES): CCC1CCC(c2cccnc2)O1
InChIKey: XFIDGUOGLGHFOD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as reduction in CYP2A6-mediated nicotine oxidase activity using [3H]-nicotine in presence of NADPH-generating system incubated for 20 mins by TLC/radiometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 177.25, ALogP 2.71, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): C1=CC[C@@H](c2cccnc2)NC1
InChIKey: SOPPBXUYQGUQHE-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human brain alpha7 nAChR expressed in Xenopus laevis oocytes assessed as peak response
Measurement: EC50 = 69700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 160.22, ALogP 1.67, HBA 2, HBD 1, PSA 24.92, QED 0.63
Compound (SMILES): C[C@H]1CC[C@H](n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1
InChIKey: AEHFUSPLVGWEEP-YDHLFZDLSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Enzyme Inhibition Assay: Enzyme inhibition assay using TAFIa.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 293.41, ALogP 2.62, HBA 4, HBD 2, PSA 81.14, QED 0.81
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)C1CCC(C2)N1
InChIKey: NAYVWRUHNOMLBF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding Assay: Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 μg protein) were incubated for 60 min at 25° C. with 1.4 μM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 μM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro 3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 450.46, ALogP 4.76, HBA 5, HBD 1, PSA 51.85, QED 0.48
Compound (SMILES): CCc1ncnc(-c2ccc(C(C)(C)C#N)cc2)c1C#Cc1ccc(N)nc1
InChIKey: NTFJEPLWCCMZBK-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 367.46, ALogP 3.88, HBA 5, HBD 1, PSA 88.48, QED 0.71
Compound (SMILES): Cc1ncnc(-c2ccc(C(C)(C)C#N)cc2)c1C#Cc1ccc(N)nc1
InChIKey: KZIMQQPJGWOZSS-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 353.43, ALogP 3.63, HBA 5, HBD 1, PSA 88.48, QED 0.71
Compound (SMILES): CCc1cc(-c2ncnc(CC)c2C#Cc2ccc(N)nc2)ccn1
InChIKey: ZWLKPZBIOVYSKF-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.41, ALogP 3.04, HBA 5, HBD 1, PSA 77.58, QED 0.75
Compound (SMILES): CCc1ncnc(-c2cc(C)nc(C)c2)c1C#Cc1ccc(N)nc1
InChIKey: ITAPHKIBLBNPGZ-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 329.41, ALogP 3.09, HBA 5, HBD 1, PSA 77.58, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)cc1Cl
InChIKey: SLARSYPNIOMVRE-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 377.84, ALogP 2.84, HBA 5, HBD 2, PSA 93.79, QED 0.67
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N(C)C)cc2)c1C#Cc1ccc(N)nc1
InChIKey: SQJXTCFLMHRWSO-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 357.42, ALogP 2.53, HBA 5, HBD 1, PSA 85, QED 0.71
Compound (SMILES): Cc1ncnc(-c2ccccc2)c1C#Cc1ccc(N)nc1
InChIKey: XLORDGDRIZUVTR-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 286.34, ALogP 2.83, HBA 4, HBD 1, PSA 64.69, QED 0.7
Compound (SMILES): Cc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(N)nc1
InChIKey: HNYLNYTXRPDFRA-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 364.43, ALogP 2.23, HBA 6, HBD 1, PSA 98.83, QED 0.7
Compound (SMILES): Cc1ncnc(-c2ccc(F)c(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1
InChIKey: ZSIMXZKGXNIYSB-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 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 375.41, ALogP 2.67, HBA 5, HBD 1, PSA 85, QED 0.7
Compound (SMILES): Cc1ncnc(-c2cccc(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1
InChIKey: MDZQDTZKPGHJRF-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 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.42, ALogP 2.53, HBA 5, HBD 1, PSA 85, QED 0.71
Compound (SMILES): Cc1ncnc(-c2ccc(C(=O)N(C)C)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: OSBPEHXKXSVZIB-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 375.41, ALogP 2.67, HBA 5, HBD 1, PSA 85, QED 0.7
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: RPWPQMUNPROZQN-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 391.86, ALogP 3.1, HBA 5, HBD 2, PSA 93.79, QED 0.67
Compound (SMILES): CCc1ncnc(-c2ccccc2)c1C#Cc1ccc(N)nc1
InChIKey: QLFWPUBGUJWRSV-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 300.37, ALogP 3.08, HBA 4, HBD 1, PSA 64.69, QED 0.74
Compound (SMILES): CCc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(N)nc1
InChIKey: VVROYQRQITXYPS-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 378.46, ALogP 2.49, HBA 6, HBD 1, PSA 98.83, QED 0.7
Compound (SMILES): CCc1ncnc(-c2ccc(F)c(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1
InChIKey: NNDCTVHJWFAGEW-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 389.43, ALogP 2.92, HBA 5, HBD 1, PSA 85, QED 0.7
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)C)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: SWPWEUQKSNRYSG-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 389.43, ALogP 2.92, HBA 5, HBD 1, PSA 85, QED 0.7
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC)c(Cl)c2)c1C#Cc1ccc(C)nc1
InChIKey: BYPMKOPZHIAVDQ-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 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 390.87, ALogP 3.82, HBA 4, HBD 1, PSA 67.77, QED 0.69
Compound (SMILES): CCc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(C)nc1
InChIKey: XIYLXGUWKRQALC-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 377.47, ALogP 3.21, HBA 5, HBD 0, PSA 72.81, QED 0.66
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)C)cc2)c1C#Cc1ccc(C)nc1
InChIKey: IKXDAOOCMWHQNH-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 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 370.46, ALogP 3.51, HBA 4, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)C)c(F)c2)c1C#Cc1ccc(C)nc1
InChIKey: PNUZCCBBXZBXAJ-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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 388.45, ALogP 3.65, HBA 4, HBD 0, PSA 58.98, QED 0.64
Compound (SMILES): Cc1cc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)ccn1
InChIKey: KPJFTLPJNGGGAU-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 301.35, ALogP 2.53, HBA 5, HBD 1, PSA 77.58, QED 0.7
Compound (SMILES): Cc1ncnc(-c2ccc(C(F)(F)F)nc2)c1C#Cc1ccc(N)nc1
InChIKey: HONRWORJJSIFBP-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 355.32, ALogP 3.24, HBA 5, HBD 1, PSA 77.58, QED 0.68
Compound (SMILES): Cc1ncnc(-c2cnc3ccccc3c2)c1C#Cc1ccc(N)nc1
InChIKey: QWDMEZXGUVFKIJ-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 337.39, ALogP 3.38, HBA 5, HBD 1, PSA 77.58, QED 0.54
Compound (SMILES): COc1ccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)cn1
InChIKey: NRXOOSPAKAQFAI-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 317.35, ALogP 2.23, HBA 6, HBD 1, PSA 86.81, QED 0.73
Compound (SMILES): Cc1ccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)cn1
InChIKey: QTMNAWOUZWEJCO-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 301.35, ALogP 2.53, HBA 5, HBD 1, PSA 77.58, QED 0.7
Compound (SMILES): Cc1ncnc(-c2ccc(N3CCCCC3)nc2)c1C#Cc1ccc(N)nc1
InChIKey: OIEUQCIIAJASQL-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 370.46, ALogP 3.21, HBA 6, HBD 1, PSA 80.82, QED 0.7
Compound (SMILES): Cc1ncnc(-c2ccc(C3CC3)nc2)c1C#Cc1ccc(N)nc1
InChIKey: DVUPZDDWFHCDSN-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 327.39, ALogP 3.1, HBA 5, HBD 1, PSA 77.58, QED 0.73
Compound (SMILES): CCc1ncnc(-c2ccnc(C)c2)c1C#Cc1ccc(N)nc1
InChIKey: ZANYQTXTLRUWAM-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 315.38, ALogP 2.79, HBA 5, HBD 1, PSA 77.58, QED 0.74
Compound (SMILES): CCc1ncnc(-c2ccc(C(F)(F)F)nc2)c1C#Cc1ccc(N)nc1
InChIKey: GTOSONUHQUALSF-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 369.35, ALogP 3.5, HBA 5, HBD 1, PSA 77.58, QED 0.7
Compound (SMILES): CCc1ncnc(-c2cnc3ccccc3c2)c1C#Cc1ccc(N)nc1
InChIKey: XLXZVGQNDZBHPJ-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 351.41, ALogP 3.63, HBA 5, HBD 1, PSA 77.58, QED 0.56
Compound (SMILES): CCc1ncnc(-c2ccc(OC)nc2)c1C#Cc1ccc(N)nc1
InChIKey: UGRYTNHMXIKZQP-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 331.38, ALogP 2.49, HBA 6, HBD 1, PSA 86.81, QED 0.74
Compound (SMILES): CCc1ncnc(-c2ccc(C)nc2)c1C#Cc1ccc(N)nc1
InChIKey: MIMKLQMPRIENAX-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 315.38, ALogP 2.79, HBA 5, HBD 1, PSA 77.58, QED 0.74
Compound (SMILES): CCc1ncnc(-c2ccc(N3CCOCC3)nc2)c1C#Cc1ccc(N)nc1
InChIKey: TVEGYVRQKGUUCX-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 386.46, ALogP 2.31, HBA 7, HBD 1, PSA 90.05, QED 0.69
Compound (SMILES): CCc1ncnc(-c2ccnc(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: BWHMPFNABWMVCV-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 331.38, ALogP 2.49, HBA 6, HBD 1, PSA 86.81, QED 0.74
Compound (SMILES): CCc1ncnc(-c2ccc(N(C)C)nc2)c1C#Cc1ccc(N)nc1
InChIKey: DFSZLYQSFFXYBW-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 344.42, ALogP 2.54, HBA 6, HBD 1, PSA 80.82, QED 0.74
Compound (SMILES): CCc1ncnc(-c2ccc(C3CC3)nc2)c1C#Cc1ccc(N)nc1
InChIKey: GWLNOONDQYCGGB-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 341.42, ALogP 3.36, HBA 5, HBD 1, PSA 77.58, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ncnc(C)c2C#Cc2ccc(N)nc2)c1
InChIKey: HITSXFZCQCJNJN-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 385.47, ALogP 3.31, HBA 5, HBD 1, PSA 85, QED 0.7
Compound (SMILES): Cc1ncnc(-c2cccc(C(=O)N3CCOCC3)c2)c1C#Cc1ccc(N)nc1
InChIKey: BDLSKLWGMQKKQU-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 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 399.45, ALogP 2.3, HBA 6, HBD 1, PSA 94.23, QED 0.66
Compound (SMILES): Cc1ncnc(-c2cc(Cl)cc(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1
InChIKey: RBSJKRGQWCFSJB-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 391.86, ALogP 3.18, HBA 5, HBD 1, PSA 85, QED 0.68
Compound (SMILES): Cc1ncnc(-c2ccc(F)c(C(=O)N3CCOCC3)c2)c1C#Cc1ccc(N)nc1
InChIKey: GPIVIIDIUFNNOC-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 417.44, ALogP 2.44, HBA 6, HBD 1, PSA 94.23, QED 0.64
Compound (SMILES): Cc1ncnc(-c2ccc(Cl)c(C(=O)N3CCOCC3)c2)c1C#Cc1ccc(N)nc1
InChIKey: VQAHLWBGYPOWNE-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 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 433.9, ALogP 2.95, HBA 6, HBD 1, PSA 94.23, QED 0.62