lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cn(C)nc5C)C4)c3C2)cc1C(F)(F)F
InChIKey: VYWKJJXHISTGIE-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 517.51, ALogP 2.8, HBA 9, HBD 0, PSA 98.5, QED 0.51
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cn[nH]c5)C4)c3C2)cc1C(F)(F)F
InChIKey: LQELUFLVTUUYLG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 489.46, ALogP 2.48, HBA 8, HBD 1, PSA 109.36, QED 0.58
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5nnc(C)o5)C4)c3C2)cc1C(F)(F)F
InChIKey: IPSNNDPZVRHORI-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 505.46, ALogP 2.45, HBA 10, HBD 0, PSA 119.6, QED 0.51
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnccn5)C4)c3C2)cc1C(F)(F)F
InChIKey: NRKXAOQXZJYBSM-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 501.47, ALogP 2.55, HBA 9, HBD 0, PSA 106.46, QED 0.52
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cn(C)cn5)C4)c3C2)cc1C(F)(F)F
InChIKey: MGDCUPFLXOXUIR-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.49, ALogP 2.49, HBA 9, HBD 0, PSA 98.5, QED 0.52
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnn(C)c5)C4)c3C2)cc1C(F)(F)F
InChIKey: DHDIBUUKHMDGSQ-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 503.49, ALogP 2.49, HBA 9, HBD 0, PSA 98.5, QED 0.52
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cscn5)C4)c3C2)cc1C(F)(F)F
InChIKey: PGXPZVNPCSHLOI-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.51, ALogP 3.21, HBA 9, HBD 0, PSA 93.57, QED 0.52
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1Cl
InChIKey: VRHXTGYQWBJUEP-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.96, ALogP 2.5, HBA 8, HBD 0, PSA 89.91, QED 0.65
Compound (SMILES): Nc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F
InChIKey: KEABSBQVUISTQF-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 492.5, ALogP 2.44, HBA 8, HBD 1, PSA 106.7, QED 0.69
Compound (SMILES): COc1ncc(N2CCc3ncnc(OC4CN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F
InChIKey: AZAKMZWVTCUOGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.49, ALogP 2.48, HBA 8, HBD 0, PSA 89.91, QED 0.63
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cn1
InChIKey: QCDGVTOIFUWTJU-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 440.5, ALogP 1.24, HBA 9, HBD 0, PSA 102.8, QED 0.68
Compound (SMILES): O=C(C1CCOCC1)N1CC[C@H](Oc2ncnc3c2CN(c2cnc4ccccc4c2)CC3)C1
InChIKey: AZWDQVFVBRILGI-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 3333 nM (pChEMBL 5.480000019073486)
Descriptors: MW 459.55, ALogP 2.99, HBA 7, HBD 0, PSA 80.68, QED 0.59
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F
InChIKey: VKHGYVPRHIWYCB-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 507.51, ALogP 2.87, HBA 8, HBD 0, PSA 89.91, QED 0.61
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)CC(C)(C)C)C4)c3C2)cc1C(F)(F)F
InChIKey: OZHIMUDVPVNONO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 493.53, ALogP 3.88, HBA 7, HBD 0, PSA 80.68, QED 0.63
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: ZADGOAAFZDRNIQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 451.45, ALogP 2.85, HBA 7, HBD 0, PSA 80.68, QED 0.69
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C#N)c2)CC3)C1
InChIKey: QYKVVILWEUZZEO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 2331 nM (pChEMBL 5.630000114440918)
Descriptors: MW 408.46, ALogP 1.7, HBA 8, HBD 0, PSA 104.47, QED 0.74
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(c5ccccn5)C4)c3C2)cc1C(F)(F)F
InChIKey: QAOFXNLUHVVYTE-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.47, ALogP 3.51, HBA 8, HBD 0, PSA 76.5, QED 0.56
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(c5ncccn5)C4)c3C2)cc1C(F)(F)F
InChIKey: TWSKAYRCJDDINS-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.46, ALogP 2.91, HBA 9, HBD 0, PSA 89.39, QED 0.55
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F
InChIKey: PTFKBGVXOIXYQD-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 506.53, ALogP 2.9, HBA 8, HBD 1, PSA 92.71, QED 0.66
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C#N
InChIKey: DTQDFVLAOBTPSX-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.54, ALogP 1.75, HBA 9, HBD 1, PSA 116.5, QED 0.71
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCN(C(C)=O)CC5)C4)c3C2)cc1C(F)(F)F
InChIKey: KEEZOTQEGXGSEX-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 547.58, ALogP 2.73, HBA 8, HBD 1, PSA 103.79, QED 0.61
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOC(C)(C)C5)C4)c3C2)cc1C(F)(F)F
InChIKey: GNLLCBBYBWGFPY-DJNXLDHESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 534.58, ALogP 3.68, HBA 8, HBD 1, PSA 92.71, QED 0.62
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)c5cnco5)C4)c3C2)cc1C(F)(F)F
InChIKey: LUFJQTGTDFJWJE-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 489.46, ALogP 2.78, HBA 9, HBD 1, PSA 109.51, QED 0.58
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)[C@H]5CC[C@@H](OC)CC5)C4)c3C2)cc1C(F)(F)F
InChIKey: SANCQVDZPVZZRO-JENIJYKNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.58, ALogP 3.68, HBA 8, HBD 1, PSA 92.71, QED 0.6
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)[C@H]5CC[C@H](OC)CC5)C4)c3C2)cc1C(F)(F)F
InChIKey: SANCQVDZPVZZRO-LNLFQRSKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.58, ALogP 3.68, HBA 8, HBD 1, PSA 92.71, QED 0.6
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)[C@H]5CC[C@@H](O)CC5)C4)c3C2)cc1C(F)(F)F
InChIKey: UFKJHIYLVKAHJG-XYJFISCASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.56, ALogP 3.03, HBA 8, HBD 2, PSA 103.71, QED 0.62
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)[C@H]5CC[C@H](O)CC5)C4)c3C2)cc1C(F)(F)F
InChIKey: UFKJHIYLVKAHJG-BQFCYCMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 520.56, ALogP 3.03, HBA 8, HBD 2, PSA 103.71, QED 0.62
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)c5cn(C)cn5)C4)c3C2)cc1C
InChIKey: YREZRUIJVAWUSX-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.53, ALogP 1.81, HBA 9, HBD 1, PSA 101.3, QED 0.63
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)c5cnco5)C4)c3C2)cc1C
InChIKey: YBEZXSUDCFQHIS-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.49, ALogP 2.07, HBA 9, HBD 1, PSA 109.51, QED 0.64
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)c5cocn5)C4)c3C2)cc1C
InChIKey: CKBXMYWTSHQGIY-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 435.49, ALogP 2.07, HBA 9, HBD 1, PSA 109.51, QED 0.64
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOC(C)(C)C5)C4)c3C2)cc1C
InChIKey: WGASOAUXIMIKKD-GGYWPGCISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.61, ALogP 2.97, HBA 8, HBD 1, PSA 92.71, QED 0.7
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C)c2)CC3)C1
InChIKey: CEVKJROQTHRTGX-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.5, ALogP 2.17, HBA 7, HBD 1, PSA 83.48, QED 0.83
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1Cl
InChIKey: DHRFJXDPLZWGAI-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.98, ALogP 2.54, HBA 8, HBD 1, PSA 92.71, QED 0.71
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C
InChIKey: RUSHNOUBJBSFQX-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 452.56, ALogP 2.19, HBA 8, HBD 1, PSA 92.71, QED 0.74
Compound (SMILES): O=C(C1CCOCC1)N1CC[C@H](Nc2ncnc3c2CN(c2cncc(C(F)(F)F)c2)CC3)C1
InChIKey: FWOFPNNODNYUBA-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 476.5, ALogP 2.89, HBA 7, HBD 1, PSA 83.48, QED 0.73
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCN(C)CC5)C4)c3C2)cc1C(F)(F)F
InChIKey: OCABLXUURHAIRP-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 521.54, ALogP 2.28, HBA 8, HBD 0, PSA 87.16, QED 0.61
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCOCC5)C4)c3C2)cc1C(F)(F)F
InChIKey: WDCQDTYYOIDZLC-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.5, ALogP 2.37, HBA 8, HBD 0, PSA 93.15, QED 0.62
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCC(O)CC5)C4)c3C2)cc1C(F)(F)F
InChIKey: GKFVFXNZRIBRJO-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 522.53, ALogP 2.49, HBA 8, HBD 1, PSA 104.15, QED 0.65
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N(C)CCO)C4)c3C2)cc1C(F)(F)F
InChIKey: HZMUAIHRIYXMNG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 496.49, ALogP 1.96, HBA 8, HBD 1, PSA 104.15, QED 0.65
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCN(C(C)=O)CC5)C4)c3C2)cc1C(F)(F)F
InChIKey: UEZREULMQXINQK-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 549.55, ALogP 2.2, HBA 8, HBD 0, PSA 104.23, QED 0.57
Compound (SMILES): COC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C#N)c2)CC3)C1
InChIKey: CKCUHFXJTVOUSR-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 1991 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.43, ALogP 1.53, HBA 9, HBD 0, PSA 113.7, QED 0.74
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cocn5)C4)c3C2)cc1C(F)(F)F
InChIKey: IOSIUHRPDDTMLC-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.44, ALogP 2.74, HBA 9, HBD 0, PSA 106.71, QED 0.53
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCN(C(C)=O)CC5)C4)c3C2)cc1C(F)(F)F
InChIKey: UTPFCXCDOVQPRX-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 548.57, ALogP 2.7, HBA 8, HBD 0, PSA 100.99, QED 0.56
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cncn5C)C4)c3C2)cc1C(F)(F)F
InChIKey: MDQXBFMGRSPDQB-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 503.49, ALogP 2.49, HBA 9, HBD 0, PSA 98.5, QED 0.52
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnco5)C4)c3C2)cc1C(F)(F)F
InChIKey: QIQLPMMTIGZYRM-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 490.44, ALogP 2.74, HBA 9, HBD 0, PSA 106.71, QED 0.53
Compound (SMILES): COc1ccc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cn1
InChIKey: PBDFINYFOJUGAA-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.52, ALogP 1.85, HBA 8, HBD 0, PSA 89.91, QED 0.7
Compound (SMILES): O=C(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc(Cl)cc1Cl
InChIKey: VPZAEUSPWYHBLF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Glycine Uptake Assay: [3H]-Glycine uptake into recombinant CHO cells expressing human GlyT1: Human GlyT1c expressing recombinant hGlyT1c_5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 ul HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 ul HBSS buffer were added, followed by 10 ul inhibitor or vehicle (10% DMSO) and 10 ul [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 uM Org2 4598. IC50 calculations were made by four-parametric logistic nonlinear regressi on analysis (GraphPad Prism).
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 529.9, ALogP 6.76, HBA 3, HBD 2, PSA 50.36, QED 0.33
Compound (SMILES): CS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: SPFYOJRFXFKILJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Glycine Uptake Assay: [3H]-Glycine uptake into recombinant CHO cells expressing human GlyT1: Human GlyT1c expressing recombinant hGlyT1c_5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 ul HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 ul HBSS buffer were added, followed by 10 ul inhibitor or vehicle (10% DMSO) and 10 ul [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 uM Org2 4598. IC50 calculations were made by four-parametric logistic nonlinear regressi on analysis (GraphPad Prism).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.99, ALogP 3.58, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): O=C(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccccc1
InChIKey: SWSAJBNHMGKXPH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Glycine Uptake Assay: [3H]-Glycine uptake into recombinant CHO cells expressing human GlyT1: Human GlyT1c expressing recombinant hGlyT1c_5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 ul HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 ul HBSS buffer were added, followed by 10 ul inhibitor or vehicle (10% DMSO) and 10 ul [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 uM Org2 4598. IC50 calculations were made by four-parametric logistic nonlinear regressi on analysis (GraphPad Prism).
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 461.01, ALogP 5.46, HBA 3, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: HNOSPNJMFDPDBU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.04, ALogP 4.36, HBA 4, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): CC(C)C(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: JHWDCQIERRBUDY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Glycine Uptake Assay: [3H]-Glycine uptake into recombinant CHO cells expressing human GlyT1: Human GlyT1c expressing recombinant hGlyT1c_5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 ul HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 ul HBSS buffer were added, followed by 10 ul inhibitor or vehicle (10% DMSO) and 10 ul [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 uM Org2 4598. IC50 calculations were made by four-parametric logistic nonlinear regressi on analysis (GraphPad Prism).
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 426.99, ALogP 4.8, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): CC(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: LCIAXVNSMNPRDL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Glycine Uptake Assay: [3H]-Glycine uptake into recombinant CHO cells expressing human GlyT1: Human GlyT1c expressing recombinant hGlyT1c_5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 ul HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 ul HBSS buffer were added, followed by 10 ul inhibitor or vehicle (10% DMSO) and 10 ul [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 uM Org2 4598. IC50 calculations were made by four-parametric logistic nonlinear regressi on analysis (GraphPad Prism).
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 398.93, ALogP 4.16, HBA 3, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): CCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: XHBVNNMMEHKRFC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Glycine Uptake Assay: [3H]-Glycine uptake into recombinant CHO cells expressing human GlyT1: Human GlyT1c expressing recombinant hGlyT1c_5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 ul HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 ul HBSS buffer were added, followed by 10 ul inhibitor or vehicle (10% DMSO) and 10 ul [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 uM Org2 4598. IC50 calculations were made by four-parametric logistic nonlinear regressi on analysis (GraphPad Prism).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 449.02, ALogP 3.97, HBA 4, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CC(C)CS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: NQVFBGNEVXNXSD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Glycine Uptake Assay: [3H]-Glycine uptake into recombinant CHO cells expressing human GlyT1: Human GlyT1c expressing recombinant hGlyT1c_5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 ul HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 ul HBSS buffer were added, followed by 10 ul inhibitor or vehicle (10% DMSO) and 10 ul [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 uM Org2 4598. IC50 calculations were made by four-parametric logistic nonlinear regressi on analysis (GraphPad Prism).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 477.07, ALogP 4.6, HBA 4, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1cccnc1
InChIKey: OYIDADXRZPYNCD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Glycine Uptake Assay: [3H]-Glycine uptake into recombinant CHO cells expressing human GlyT1: Human GlyT1c expressing recombinant hGlyT1c_5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 ul HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 ul HBSS buffer were added, followed by 10 ul inhibitor or vehicle (10% DMSO) and 10 ul [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 uM Org2 4598. IC50 calculations were made by four-parametric logistic nonlinear regressi on analysis (GraphPad Prism).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 498.05, ALogP 4.4, HBA 5, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)C(F)(F)F
InChIKey: DFMIIGKMLKYKHS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Glycine Uptake Assay: [3H]-Glycine uptake into recombinant CHO cells expressing human GlyT1: Human GlyT1c expressing recombinant hGlyT1c_5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 ul HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 ul HBSS buffer were added, followed by 10 ul inhibitor or vehicle (10% DMSO) and 10 ul [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 uM Org2 4598. IC50 calculations were made by four-parametric logistic nonlinear regressi on analysis (GraphPad Prism).
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 488.96, ALogP 4.47, HBA 4, HBD 2, PSA 67.43, QED 0.56