lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIKey: ZDHSABZRIYUHBN-NCWAPJAISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 501.51, ALogP 1.03, HBA 8, HBD 5, PSA 196.94, QED 0.1
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCP(=O)(O)O
InChIKey: PJXAFQKIXSYHNC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 443.39, ALogP 1.82, HBA 6, HBD 5, PSA 162.8, QED 0.14
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2Cl)s1)C(=O)NCP(=O)(O)O
InChIKey: AAVSQDISOQOCQY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 459.85, ALogP 2.33, HBA 6, HBD 5, PSA 162.8, QED 0.13
Compound (SMILES): CC(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2Cl)s1)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIKey: MKSOBCCFULRBLE-NCWAPJAISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 517.97, ALogP 1.54, HBA 8, HBD 5, PSA 196.94, QED 0.1
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)s2)c(F)c1
InChIKey: MASZGBXCAFOYGE-LBPRGKRZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 487.49, ALogP 0.78, HBA 8, HBD 5, PSA 196.94, QED 0.11
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)NCP(=O)(O)O)s2)c(F)c1
InChIKey: RJKCYNBEQOWJNI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 429.37, ALogP 1.57, HBA 6, HBD 5, PSA 162.8, QED 0.14
Compound (SMILES): CC(CCC(=O)O)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1
InChIKey: AHRMXPSSZCOPBH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 360.44, ALogP 3.29, HBA 5, HBD 3, PSA 113.47, QED 0.29
Compound (SMILES): CC(CCC(=O)O)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1
InChIKey: WNTDNXVHRKTOAJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 378.43, ALogP 3.43, HBA 5, HBD 3, PSA 113.47, QED 0.28
Compound (SMILES): CC(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1
InChIKey: YSOABFZKTWHRBK-MHTVFEQDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 493.51, ALogP 2.39, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): CC(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)s1
InChIKey: JHYSSLWVWDQGTD-INSVYWFGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 475.52, ALogP 2.25, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): CC(Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2F)cs1)C(=O)O
InChIKey: ZRQSXCHYQNMPCM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 350.37, ALogP 2.65, HBA 5, HBD 3, PSA 113.47, QED 0.32
Compound (SMILES): CC(Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2F)cs1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: WNIGXAAJIXADKE-RJSPSEDBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 465.46, ALogP 1.61, HBA 7, HBD 5, PSA 179.87, QED 0.15
Compound (SMILES): CC(Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2)cs1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: KZTWLZSQCPXGLA-WRXSAAJRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 447.47, ALogP 1.47, HBA 7, HBD 5, PSA 179.87, QED 0.16
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2csc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2)c(F)c1
InChIKey: XPVJLTYZEKVRGR-ZDUSSCGKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.43, ALogP 1.37, HBA 7, HBD 5, PSA 179.87, QED 0.16
Compound (SMILES): CC(Cc1csc(C(=O)Oc2ccc(C(=N)N)cc2)c1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: LNNRGSRYUTXGEX-SBNLOKMTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.47, ALogP 1.47, HBA 7, HBD 5, PSA 179.87, QED 0.16
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(-c3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)s2)cc1
InChIKey: GLUIGFCYBVUXLM-INIZCTEOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 481.49, ALogP 2.58, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(-c3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)s2)c(F)c1
InChIKey: ALVURNATRNYWEF-HNNXBMFYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 499.48, ALogP 2.72, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(-c3cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c3)s2)cc1
InChIKey: KXMIPQVSGMLEFS-INIZCTEOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 481.49, ALogP 2.58, HBA 7, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(-c3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)s3)s2)cc1
InChIKey: WZUKLJJPQVYUOL-LBPRGKRZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 487.52, ALogP 2.64, HBA 8, HBD 5, PSA 179.87, QED 0.13
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)s2)c(F)c1
InChIKey: TYOBWOMAXUPFNK-NSHDSACASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 437.41, ALogP 0.98, HBA 7, HBD 5, PSA 179.87, QED 0.17
Compound (SMILES): Cc1cc(C(=O)Oc2ccc(C(=N)N)cc2F)sc1CCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: KUFWXCZSAUGMIW-LBPRGKRZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 465.46, ALogP 1.68, HBA 7, HBD 5, PSA 179.87, QED 0.15
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(F)c1
InChIKey: YIJFGJUDHTTZSG-ZDUSSCGKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 465.46, ALogP 1.76, HBA 7, HBD 5, PSA 179.87, QED 0.14
Compound (SMILES): C=CCN(C(=O)CCc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)[C@@H](CC(=O)O)C(=O)O
InChIKey: DJFMRRLCDUSBOZ-HNNXBMFYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 491.5, ALogP 2.27, HBA 7, HBD 4, PSA 171.08, QED 0.12
Compound (SMILES): CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: NLKPKGISPLOPLB-ZDUSSCGKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 479.49, ALogP 2, HBA 7, HBD 5, PSA 179.87, QED 0.15
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)s2)c(F)c1
InChIKey: ITLSKYUNIVTASU-SFHVURJKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 499.52, ALogP 2.84, HBA 7, HBD 5, PSA 162.8, QED 0.12
Compound (SMILES): N=C(N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](CO)C(=O)O)s2)c(F)c1
InChIKey: ONSZHUQRQGYDFS-LBPRGKRZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 423.42, ALogP 0.88, HBA 7, HBD 5, PSA 162.8, QED 0.17
Compound (SMILES): CC(Cc1ncc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DBKBHOJMFKSRDI-LYNSQETBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: Inhibition assay using human trysin.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 466.45, ALogP 1.01, HBA 8, HBD 5, PSA 192.76, QED 0.15
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]1O
InChIKey: KQCCXYDBPQBUNG-UUOKFMHZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Assay: The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N6-cyclopentyl adenosine binding in CHO cells stably transfected with human recombinant A1 adenosine receptor expressed as Ki (nM).
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.69, ALogP -1.11, HBA 11, HBD 3, PSA 171.68, QED 0.35
Compound (SMILES): O=S(=O)(O)C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KOJCBXLMZVHBHI-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Assay: The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N6-cyclopentyl adenosine binding in CHO cells stably transfected with human recombinant A1 adenosine receptor expressed as Ki (nM).
Measurement: Ki = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 399.43, ALogP -0.31, HBA 10, HBD 4, PSA 159.69, QED 0.49
Compound (SMILES): Cc1nc(C#Cc2cnc(NC(C)(C)C)nc2)cs1
InChIKey: AHPAEEOLNJMEOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 272.38, ALogP 2.85, HBA 5, HBD 1, PSA 50.7, QED 0.81
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: SSAOLUQEPNDEQO-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 526.64, ALogP 3.03, HBA 8, HBD 1, PSA 106.7, QED 0.51
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOC)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: AGUQPSPLYMXJEI-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 500.6, ALogP 2.5, HBA 8, HBD 1, PSA 106.7, QED 0.49
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: NNLXPQJAYHKJRY-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 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 470.58, ALogP 2.87, HBA 7, HBD 1, PSA 97.47, QED 0.57
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: JZODXFVKLGMGKU-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 524.55, ALogP 3.41, HBA 7, HBD 1, PSA 97.47, QED 0.51
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: FDFYQLVTMBNTHI-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 534.64, ALogP 2.2, HBA 8, HBD 1, PSA 131.61, QED 0.48
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)=O)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: IDFNAKGDSYLTBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 484.56, ALogP 2.4, HBA 7, HBD 1, PSA 114.54, QED 0.57
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(CCO)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: DXRNNAXMRGAJBC-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.58, ALogP 1.84, HBA 8, HBD 2, PSA 117.7, QED 0.51
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: GBOUQEZUBKMLLZ-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 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 456.55, ALogP 2.48, HBA 7, HBD 1, PSA 97.47, QED 0.6
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: VKNPVEGBOPKZQJ-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.51, ALogP 1.66, HBA 7, HBD 2, PSA 123.33, QED 0.57
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(CCN(C)C)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: SQGRWYXRGQETRW-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 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 513.65, ALogP 2.41, HBA 8, HBD 1, PSA 100.71, QED 0.48
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: RJQLIBITTSLUFF-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 494.52, ALogP 3.25, HBA 6, HBD 1, PSA 88.24, QED 0.55
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: YZYXXXVDPPGXGW-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 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 527.65, ALogP 3.07, HBA 7, HBD 1, PSA 91.48, QED 0.52
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: VLGFLFLDANVHKG-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 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 514.61, ALogP 3.16, HBA 7, HBD 1, PSA 97.47, QED 0.53
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: WEJJSFQXOHGWBL-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 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 527.65, ALogP 3.07, HBA 7, HBD 1, PSA 91.48, QED 0.52
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: DYQSVKFHWZYEPO-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 458.54, ALogP 3.05, HBA 6, HBD 2, PSA 97.03, QED 0.58
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)C3CCC(C)(O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: KGCKZWITSURBGM-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.54, ALogP 4.35, HBA 6, HBD 2, PSA 101.99, QED 0.45
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C5CCN(C)CC5)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: TTWYGQNNRZQORN-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 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 610.78, ALogP 3.54, HBA 8, HBD 1, PSA 94.72, QED 0.44
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)O)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: XNROJVKOPNURFQ-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 391.41, ALogP 2.68, HBA 6, HBD 2, PSA 105.23, QED 0.4
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: SAIVSWMHOLLHBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 512.51, ALogP 3.54, HBA 6, HBD 1, PSA 88.24, QED 0.43
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCCCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: XWXQXQKJVLFVES-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 512.63, ALogP 4.31, HBA 6, HBD 1, PSA 88.24, QED 0.52
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: LXFGQYHRDFXPKF-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 445.5, ALogP 2.82, HBA 6, HBD 2, PSA 105.23, QED 0.6
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)CC3CCCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: JRNNDXYWFNJIRI-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 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 486.6, ALogP 3.64, HBA 6, HBD 1, PSA 88.24, QED 0.55
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NCC3CCCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: IRINDVKZILNGEL-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 472.57, ALogP 3.29, HBA 6, HBD 2, PSA 97.03, QED 0.55
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NCC3CCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: LXSBHKIYYHJIKR-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 458.54, ALogP 2.9, HBA 6, HBD 2, PSA 97.03, QED 0.57
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)CC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: GWAJFERWCREOMD-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 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 486.6, ALogP 3.64, HBA 6, HBD 1, PSA 88.24, QED 0.55
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NCC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: FKGZNGYHECPQSP-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 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.57, ALogP 3.29, HBA 6, HBD 2, PSA 97.03, QED 0.55
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: GVYUIVNHTUHZCL-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 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 541.68, ALogP 3.46, HBA 7, HBD 1, PSA 91.48, QED 0.49
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(C(C)(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: OQNJPLOGLRYYQL-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 487.58, ALogP 3.85, HBA 6, HBD 2, PSA 105.23, QED 0.54
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)CCC3(O)CCCC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: GNOCBFMCOCQDHI-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 487.58, ALogP 3.99, HBA 6, HBD 2, PSA 105.23, QED 0.51
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)CC(C)(C)O)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: ADUBJHAQOLSRND-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 447.51, ALogP 3.07, HBA 6, HBD 2, PSA 105.23, QED 0.58
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C
InChIKey: RLSSCNMFDZFZPV-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 486.55, ALogP 2.83, HBA 6, HBD 1, PSA 105.31, QED 0.57
Compound (SMILES): CCCCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2F)CC1
InChIKey: AUITVYDQGYFFNN-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 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 486.6, ALogP 3.78, HBA 6, HBD 1, PSA 88.24, QED 0.53
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: VXSYXESJOLXABR-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 514.61, ALogP 3.16, HBA 7, HBD 1, PSA 97.47, QED 0.53
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(=O)N(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: XDRMNEHXXCSJDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 515.59, ALogP 2.07, HBA 7, HBD 1, PSA 108.55, QED 0.52
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: PVVNPKKVRBGINJ-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 548.64, ALogP 2.17, HBA 8, HBD 1, PSA 122.38, QED 0.49
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN4CCCCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: ZXQLGEUAOSGDJY-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 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 484.58, ALogP 3.53, HBA 6, HBD 1, PSA 88.24, QED 0.57
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCO4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: AGNNECORVWYOSN-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 514.61, ALogP 3.16, HBA 7, HBD 1, PSA 97.47, QED 0.52
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: RDLUIQXQENJKDT-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 522.61, ALogP 2.33, HBA 7, HBD 1, PSA 122.38, QED 0.51
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: OMGUIYONHJSMEG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 472.52, ALogP 2.53, HBA 6, HBD 1, PSA 105.31, QED 0.59
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(CCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: CMBUAMBEKURJLF-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474.54, ALogP 1.97, HBA 7, HBD 2, PSA 108.47, QED 0.54
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: CHKKBNMAJPVCKH-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 507.57, ALogP 3.58, HBA 7, HBD 1, PSA 101.13, QED 0.42