lovingscience/chembl-v37-raw-activities huggingface dataset:
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 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 = 6 nM (pChEMBL 8.220000267028809)
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 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 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 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 = 661 nM (pChEMBL 6.179999828338623)
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 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 = 860 nM (pChEMBL 6.070000171661377)
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 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 = 590 nM (pChEMBL 6.230000019073486)
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 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 = 3060 nM (pChEMBL 5.510000228881836)
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 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 = 9100 nM (pChEMBL 5.039999961853027)
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 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 = 45 nM (pChEMBL 7.349999904632568)
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 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 = 589 nM (pChEMBL 6.230000019073486)
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 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 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 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 = 791 nM (pChEMBL 6.099999904632568)
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 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 = 32 nM (pChEMBL 7.5)
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 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 = 738 nM (pChEMBL 6.130000114440918)
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 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 = 1280 nM (pChEMBL 5.889999866485596)
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: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
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 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 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 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 = 56 nM (pChEMBL 7.25)
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 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 = 6 nM (pChEMBL 8.220000267028809)
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 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 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 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 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 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 = 54 nM (pChEMBL 7.269999980926514)
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 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 = 113 nM (pChEMBL 6.949999809265137)
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 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 = 118 nM (pChEMBL 6.929999828338623)
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 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 = 106 nM (pChEMBL 6.96999979019165)
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 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 = 1290 nM (pChEMBL 5.889999866485596)
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 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 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 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 = 17 nM (pChEMBL 7.769999980926514)
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 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 = 430 nM (pChEMBL 6.369999885559082)
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 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 = 651 nM (pChEMBL 6.190000057220459)
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 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 = 66 nM (pChEMBL 7.179999828338623)
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 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 = 17 nM (pChEMBL 7.769999980926514)
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 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 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 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 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 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 = 1330 nM (pChEMBL 5.880000114440918)
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 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 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 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 = 1336 nM (pChEMBL 5.869999885559082)
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 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 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 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 = 38 nM (pChEMBL 7.420000076293945)
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 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 = 924 nM (pChEMBL 6.03000020980835)
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 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 = 2545 nM (pChEMBL 5.590000152587891)
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 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 = 872 nM (pChEMBL 6.059999942779541)
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 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 = 1714 nM (pChEMBL 5.769999980926514)
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 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 = 757 nM (pChEMBL 6.119999885559082)
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: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 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: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 434.99, ALogP 3.58, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: HNOSPNJMFDPDBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in in human liver microsomes in presence of NADPH regeneration mixture using luciferin IPA-OH substrate by P450-Glo assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.04, ALogP 4.36, HBA 4, HBD 2, PSA 67.43, QED 0.54
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: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 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: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 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 < 10000 nM (pChEMBL 5)
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: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 488.96, ALogP 4.47, HBA 4, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): CS(=O)(=O)NCCOc1cc2c(cc1F)CCNC2C1(c2ccc(Cl)cc2)CCC1
InChIKey: VTQZTQGNJKTERC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 452.98, ALogP 3.72, HBA 4, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): O=S(=O)(NCCOc1cc2c(cc1F)CCNC2C1(c2ccc(Cl)cc2)CCC1)c1ccccc1
InChIKey: LOBSNLWYJKVAMA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 515.05, ALogP 5.15, HBA 4, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): O=S(=O)(NCCOc1cc2c(cc1F)CCNC2C1(c2ccc(Cl)cc2)CCC1)c1cccnc1
InChIKey: FSMLMGRCZLNPAQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 516.04, ALogP 4.54, HBA 5, HBD 2, PSA 80.32, QED 0.43
Compound (SMILES): CCCS(=O)(=O)NCCOc1cc2c(cc1F)CCNC2C1(c2ccc(Cl)cc2)CCC1
InChIKey: LEHDJJSKQYYJKX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 481.03, ALogP 4.5, HBA 4, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): CCCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: TYJNQYTZEHIJAV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 477.07, ALogP 4.75, HBA 4, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1cccs1
InChIKey: ZUNOQVCWMWEUEB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 503.09, ALogP 5.07, HBA 5, HBD 2, PSA 67.43, QED 0.42