lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(Oc2cccc3ccc(-c4nnc5ccccn45)nc23)ccn1
InChIKey: FCBCXLYBVJUGRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.37, ALogP 3.71, HBA 7, HBD 1, PSA 91.22, QED 0.53
Compound (SMILES): Nc1nccc(Oc2cccc3ccc(-c4nnc5ccccn45)nc23)n1
InChIKey: QJQQPKWBHPFTEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 355.36, ALogP 3.11, HBA 8, HBD 1, PSA 104.11, QED 0.53
Compound (SMILES): FC1(COc2cccc3ccc(-c4nnc5ccc(Br)cn45)nc23)CCNCC1
InChIKey: HXQPFMKSDOZAOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 456.32, ALogP 4.18, HBA 6, HBD 1, PSA 64.34, QED 0.5
Compound (SMILES): FC1CNCCC1Oc1cccc2ccc(-c3nnc4ccc(Br)cn34)nc12
InChIKey: GFKGJYLACPSTJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.29, ALogP 3.79, HBA 6, HBD 1, PSA 64.34, QED 0.52
Compound (SMILES): FC1(COc2cccc3ccc(-c4nnc5ccc(C6CC6)cn45)nc23)CCNCC1
InChIKey: LUTLMEWAYGPCHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 417.49, ALogP 4.29, HBA 6, HBD 1, PSA 64.34, QED 0.52
Compound (SMILES): FC1CNCCC1Oc1cccc2ccc(-c3nnc4ccc(C5CC5)cn34)nc12
InChIKey: MIOMGNNEGLSKDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.46, ALogP 3.9, HBA 6, HBD 1, PSA 64.34, QED 0.56
Compound (SMILES): FC1(COc2cccc3ccc(-c4nnc5ccc(-c6ccccc6)cn45)nc23)CCNCC1
InChIKey: ABHCOFKCKYHXPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 453.52, ALogP 5.08, HBA 6, HBD 1, PSA 64.34, QED 0.4
Compound (SMILES): FC1CNCCC1Oc1cccc2ccc(-c3nnc4ccc(-c5ccccc5)cn34)nc12
InChIKey: NLZJFVXOFCFQHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.49, ALogP 4.69, HBA 6, HBD 1, PSA 64.34, QED 0.44
Compound (SMILES): NC(=O)CN1CCC(F)(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIKey: PQACSMVQKDXJMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.48, ALogP 2.61, HBA 7, HBD 1, PSA 98.64, QED 0.5
Compound (SMILES): CN1CCC(F)(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIKey: STNHSLUMJBRWOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.45, ALogP 3.76, HBA 6, HBD 0, PSA 55.55, QED 0.53
Compound (SMILES): OCCN1CCC(F)(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIKey: HLVXBQWAULZBSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.48, ALogP 3.12, HBA 7, HBD 1, PSA 75.78, QED 0.52
Compound (SMILES): CC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN(CCO)CC1
InChIKey: HFWFTPAPYFCKSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.51, ALogP 3.42, HBA 7, HBD 1, PSA 75.78, QED 0.52
Compound (SMILES): COC(=O)[C@@H]1C[C@H](Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CN1
InChIKey: SAVPCTYZGZDSSO-HOCLYGCPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 389.42, ALogP 2.23, HBA 8, HBD 1, PSA 90.64, QED 0.54
Compound (SMILES): Fc1cc(OC2CCNCC2F)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: KXDUVJWVGXIEPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.39, ALogP 3.16, HBA 6, HBD 1, PSA 64.34, QED 0.59
Compound (SMILES): Fc1cc(OC2CCNCCC2F)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: SJVQOMGMHYJTEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.41, ALogP 3.55, HBA 6, HBD 1, PSA 64.34, QED 0.57
Compound (SMILES): Cc1ccn2c(-c3ccc4cccc(OC5CCNCCC5F)c4n3)nnc2c1
InChIKey: KOQXLXUOIGXSIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 391.45, ALogP 3.72, HBA 6, HBD 1, PSA 64.34, QED 0.58
Compound (SMILES): Fc1cc(OC2CCNCC2(F)F)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: INYRWBVCPQQSGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 399.38, ALogP 3.46, HBA 6, HBD 1, PSA 64.34, QED 0.57
Compound (SMILES): FC1CNCCC1Oc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: ZXQIHLJIAWEHOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 363.4, ALogP 3.02, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): FC1CCNCCC1Oc1cccc2ccc(-c3nnc4ccc(C5CC5)cn34)nc12
InChIKey: ABZNMUCRZXRUAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 417.49, ALogP 4.29, HBA 6, HBD 1, PSA 64.34, QED 0.54
Compound (SMILES): Cc1ccc2nnc(-c3ccc4cccc(OC5CCNCCC5F)c4n3)n2c1
InChIKey: RMWWTXNOTVLFAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 391.45, ALogP 3.72, HBA 6, HBD 1, PSA 64.34, QED 0.58
Compound (SMILES): [C-]#[N+]c1ccc2nnc(-c3ccc4cccc(OC5CCNCCC5F)c4n3)n2c1
InChIKey: GFVZLOMZOSEUPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.43, ALogP 3.96, HBA 6, HBD 1, PSA 68.7, QED 0.53
Compound (SMILES): Fc1ccc2nnc(-c3ccc4cccc(OC5CCNCCC5F)c4n3)n2c1
InChIKey: YUDHKJJAUQNWBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 395.41, ALogP 3.55, HBA 6, HBD 1, PSA 64.34, QED 0.57
Compound (SMILES): Fc1ccc2nnc(-c3ccc4cccc(OCC5(F)CCNCC5)c4n3)n2c1
InChIKey: DFPNYFLFFOGKAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 395.41, ALogP 3.55, HBA 6, HBD 1, PSA 64.34, QED 0.57
Compound (SMILES): CCN1CCC(F)(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIKey: RYSAKMOLNKFGCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 405.48, ALogP 4.15, HBA 6, HBD 0, PSA 55.55, QED 0.5
Compound (SMILES): FCCN1CCC(F)(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIKey: YUOMNHIIJUOCOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 423.47, ALogP 4.1, HBA 6, HBD 0, PSA 55.55, QED 0.47
Compound (SMILES): Fc1cc(OCC2(F)CCNCC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: NQXPYPBIBFFEAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 395.41, ALogP 3.55, HBA 6, HBD 1, PSA 64.34, QED 0.57
Compound (SMILES): FC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CNC1
InChIKey: DHICUKZZXJZLPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 349.37, ALogP 2.63, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1c(C)noc1C
InChIKey: XJOBTMPOXTUASB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.54, ALogP 2.13, HBA 9, HBD 1, PSA 123.34, QED 0.57
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cccnc1
InChIKey: AMVMGMXSRVGLNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 1 nM (pChEMBL 9)
Descriptors: MW 450.52, ALogP 1.92, HBA 8, HBD 1, PSA 110.2, QED 0.6
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cn(C)c(C)n1
InChIKey: GLKDDUQZRGFLQN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 1 nM (pChEMBL 9)
Descriptors: MW 467.56, ALogP 1.57, HBA 9, HBD 1, PSA 115.13, QED 0.58
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccnn1C
InChIKey: YSMSKXYNQGJTKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 453.53, ALogP 1.26, HBA 9, HBD 1, PSA 115.13, QED 0.59
Compound (SMILES): COCCN1CCN(c2ncnc(C)c2C#Cc2cnc(C)c(NS(=O)(=O)c3ccccc3)c2)CC1
InChIKey: VJFJEDNHGDABKL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 506.63, ALogP 2.46, HBA 8, HBD 1, PSA 100.55, QED 0.49
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCN(C3CC3)CC2)cc1NS(=O)(=O)c1ccccc1
InChIKey: WAMPVZAAVAWHHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.62, ALogP 2.97, HBA 7, HBD 1, PSA 91.32, QED 0.55
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2NC(C)C)cc1NS(=O)(=O)c1ccccc1
InChIKey: HZOCGJGHBNKXCL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.53, ALogP 3.51, HBA 6, HBD 2, PSA 96.87, QED 0.61
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCN(C)C(=O)C2)cc1NS(=O)(=O)c1ccccc1
InChIKey: OOCYDZBTEDALFN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.56, ALogP 1.97, HBA 7, HBD 1, PSA 108.39, QED 0.57
Compound (SMILES): CC(=O)N1CCN(c2ncnc(C)c2C#Cc2cnc(C)c(NS(=O)(=O)c3ccccc3)c2)CC1
InChIKey: WTBRJNMJOWTMCL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.59, ALogP 2.36, HBA 7, HBD 1, PSA 108.39, QED 0.56
Compound (SMILES): CC(=O)N1CCCN(c2ncnc(C)c2C#Cc2cnc(C)c(NS(=O)(=O)c3ccccc3)c2)CC1
InChIKey: KQEQDBFDHQXYSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.62, ALogP 2.75, HBA 7, HBD 1, PSA 108.39, QED 0.54
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCCCC2)cc1NS(=O)(=O)c1ccccc1
InChIKey: MGLOJIHRLJCZDQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.56, ALogP 3.68, HBA 6, HBD 1, PSA 88.08, QED 0.61
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)N1CCCC1
InChIKey: BVVUMUPEANZDGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.55, ALogP 1.48, HBA 7, HBD 1, PSA 100.55, QED 0.72
Compound (SMILES): CCc1ncnc(N2CCN(C)CC2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: NMKVRRAAIDPYAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 494.6, ALogP 2.83, HBA 7, HBD 1, PSA 91.32, QED 0.55
Compound (SMILES): CCc1ncnc(N2CCC(O)CC2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: DNLOHONLCIGVSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 495.58, ALogP 3.04, HBA 7, HBD 2, PSA 108.31, QED 0.52
Compound (SMILES): CCc1ncnc(N2CCN(S(C)(=O)=O)CC2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: FCRUDGBJXZQTPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 558.66, ALogP 2.16, HBA 8, HBD 1, PSA 125.46, QED 0.46
Compound (SMILES): CCc1ncnc(N2CCN(C(C)=O)CC2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: WUXVGZQTZJXJAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 522.61, ALogP 2.75, HBA 7, HBD 1, PSA 108.39, QED 0.51
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCOC[C@H]2C)cc1NS(=O)(=O)c1ccccc1
InChIKey: WMIVBVIORSWOKF-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.56, ALogP 2.91, HBA 7, HBD 1, PSA 97.31, QED 0.59
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCOC[C@@H]2C)cc1NS(=O)(=O)c1ccccc1
InChIKey: WMIVBVIORSWOKF-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 463.56, ALogP 2.91, HBA 7, HBD 1, PSA 97.31, QED 0.59
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N(C)CC2CCOC2)cc1NS(=O)(=O)c1ccccc1
InChIKey: AXBDOFMNZZIYFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.59, ALogP 3.16, HBA 7, HBD 1, PSA 97.31, QED 0.54
Compound (SMILES): Cc1ncc(C#Cc2c(C)ncnc2N2CCCOCC2)cc1NS(=O)(=O)c1ccccc1
InChIKey: HCOOUPIMQRIISK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.56, ALogP 2.92, HBA 7, HBD 1, PSA 97.31, QED 0.59
Compound (SMILES): COC1CCN(c2ncnc(C)c2C#Cc2cnc(C)c(NS(=O)(=O)c3ccccc3)c2)CC1
InChIKey: JLSLDRHKACFDOU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.59, ALogP 3.3, HBA 7, HBD 1, PSA 97.31, QED 0.56
Compound (SMILES): CCc1ncnc(N2CCOCC2)c1C#Cc1cnc(OC)c(NS(C)(=O)=O)c1
InChIKey: ZZBZHYQDFQAQHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 1 nM (pChEMBL 9)
Descriptors: MW 417.49, ALogP 1.05, HBA 8, HBD 1, PSA 106.54, QED 0.72
Compound (SMILES): CCc1ncnc(N2CCOCC2)c1C#Cc1cnc(OC)c(NS(=O)(=O)CC)c1
InChIKey: IILDLFPMKXNKAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.52, ALogP 1.44, HBA 8, HBD 1, PSA 106.54, QED 0.69
Compound (SMILES): CCc1ncnc(N2CCOCC2)c1C#Cc1cnc(OC)c(NS(=O)(=O)C2CC2)c1
InChIKey: DBCHVGFROZFFHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 1 nM (pChEMBL 9)
Descriptors: MW 443.53, ALogP 1.58, HBA 8, HBD 1, PSA 106.54, QED 0.67
Compound (SMILES): CCc1ncnc(N2CCOCC2)c1C#Cc1cnc(OC)c(NS(=O)(=O)CCOC)c1
InChIKey: FAQXPTGWMSTKGL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.54, ALogP 1.07, HBA 9, HBD 1, PSA 115.77, QED 0.58
Compound (SMILES): CCc1ncnc(N2CCOCC2)c1C#Cc1cnc(OC)c(NS(=O)(=O)c2cccs2)c1
InChIKey: WUEBJRCWHLJOIH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 485.59, ALogP 2.54, HBA 9, HBD 1, PSA 106.54, QED 0.53
Compound (SMILES): CCc1ncnc(N2CCOCC2)c1C#Cc1cnc(OC)c(NS(=O)(=O)c2ccco2)c1
InChIKey: QLJRKIYGANMZMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 469.52, ALogP 2.07, HBA 9, HBD 1, PSA 119.68, QED 0.54
Compound (SMILES): COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(C)(=O)=O
InChIKey: CIFIUOLPDLVUBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 403.46, ALogP 0.8, HBA 8, HBD 1, PSA 106.54, QED 0.75
Compound (SMILES): COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccccc1OC(F)(F)F
InChIKey: IVIBNRHBPBKYST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 549.53, ALogP 3.12, HBA 9, HBD 1, PSA 115.77, QED 0.46
Compound (SMILES): COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: RQSUKLKCLGXZQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 533.53, ALogP 3.24, HBA 8, HBD 1, PSA 106.54, QED 0.5
Compound (SMILES): COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: UVUAHFBUIFQGNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 499.98, ALogP 2.88, HBA 8, HBD 1, PSA 106.54, QED 0.53
Compound (SMILES): COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: MWXFUTSDPZBPAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 506.01, ALogP 2.94, HBA 9, HBD 1, PSA 106.54, QED 0.53
Compound (SMILES): COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cccs1
InChIKey: WLSQPHIWSFRERE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 471.56, ALogP 2.29, HBA 9, HBD 1, PSA 106.54, QED 0.57
Compound (SMILES): COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccnn1C
InChIKey: ULEOCBFHYDLRFF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 469.53, ALogP 0.96, HBA 10, HBD 1, PSA 124.36, QED 0.54
Compound (SMILES): COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cnn(C)c1
InChIKey: OQRHMXNCZXADGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: This PI3Kalpha assay provides an IC50 value indicative of the activity of the compounds to inhibit PI3 kinase alpha activity. Inhibition of PI3 kinase would be 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 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 469.53, ALogP 0.96, HBA 10, HBD 1, PSA 124.36, QED 0.54