lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(NS(=O)(=O)c4cccc(C)c4)nc3n2)cc1CO
InChIKey: QATULSJUFMURKJ-SFHVURJKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 535.63, ALogP 3.53, HBA 9, HBD 2, PSA 126.77, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(NC(=O)c4ccccc4)nc3n2)cc1CO
InChIKey: IJZAFFDTRQCOHY-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 485.54, ALogP 3.67, HBA 8, HBD 2, PSA 109.7, QED 0.43
Compound (SMILES): CC(=O)OC(C)C(=O)Nc1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccccc3)nc2n1
InChIKey: BQDPTUSOTVLDOT-MLCCFXAWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 435.48, ALogP 2.81, HBA 8, HBD 1, PSA 106.54, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)ncnc3n2)cc1CO
InChIKey: NBVPZUYIYZTTNH-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.42, ALogP 2.42, HBA 7, HBD 1, PSA 80.6, QED 0.76
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4c(c3)NCCNC4=O)nc2n1
InChIKey: CRDNWJLNQAZYLJ-IRXDYDNUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 489.58, ALogP 2.3, HBA 9, HBD 2, PSA 104.74, QED 0.57
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC(F)F)c(C(N)=O)c3)nc2n1
InChIKey: MAKSGVGZIUMEQH-GJZGRUSLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 514.53, ALogP 2.84, HBA 9, HBD 1, PSA 115.93, QED 0.53
Compound (SMILES): C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4c(c3)C(=O)NCCN4)nc2n1
InChIKey: FETQDGRYQYXTMA-IRXDYDNUSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: In Vitro Assay: This assay determines the ability of test compounds to inhibit phosphorylation of Serine 473 in Akt as assessed using Acumen Explorer technology (Acumen Bioscience Limited), a plate reader that can be used to rapidly quantitate features of images generated by laser-scanning.
Measurement: IC50 = 381.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 489.58, ALogP 2.3, HBA 9, HBD 2, PSA 104.74, QED 0.57
Compound (SMILES): O=C(CO)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: NIFSMXGORASSPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.38, ALogP 0.91, HBA 5, HBD 2, PSA 85.35, QED 0.86
Compound (SMILES): CO[C@@H](C)C(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: RAXMIPQLYQKWTP-FVRDMJKUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 343.43, ALogP 1.95, HBA 5, HBD 1, PSA 74.35, QED 0.92
Compound (SMILES): CO[C@H](C)C(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: RAXMIPQLYQKWTP-YJJYDOSJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 343.43, ALogP 1.95, HBA 5, HBD 1, PSA 74.35, QED 0.92
Compound (SMILES): CC(=O)O[C@@H](C)C(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: CODXOVFYIIAHHI-YTJLLHSVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.44, ALogP 1.87, HBA 6, HBD 1, PSA 91.42, QED 0.83
Compound (SMILES): COCC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: FTXMKZSPMLTTNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 329.4, ALogP 1.57, HBA 5, HBD 1, PSA 74.35, QED 0.92
Compound (SMILES): CCNC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: OSLXDTSEKCUZTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 328.42, ALogP 2.12, HBA 4, HBD 2, PSA 77.15, QED 0.89
Compound (SMILES): CC(=O)OCC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: AGGCOAOAFQDQTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 357.41, ALogP 1.48, HBA 6, HBD 1, PSA 91.42, QED 0.84
Compound (SMILES): N#CCNC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: SZMFRSIFZYFUHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.4, ALogP 1.63, HBA 5, HBD 2, PSA 100.94, QED 0.81
Compound (SMILES): N#CCCN1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: YUVAVYDWVOPQLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 296.38, ALogP 1.92, HBA 5, HBD 1, PSA 71.84, QED 0.94
Compound (SMILES): CC1CCN(C(=O)CC#N)C12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: MPPPYWHXWQDJSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 324.39, ALogP 1.69, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): N#CCC(=O)N1CCC(F)(F)C12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: DRWRGPNWZNWIIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 346.34, ALogP 1.69, HBA 5, HBD 1, PSA 88.91, QED 0.89
Compound (SMILES): N#CCC(=O)N1CCC(F)(F)C12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: AVIKPBMGOFXGTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 360.37, ALogP 2.08, HBA 5, HBD 1, PSA 88.91, QED 0.89
Compound (SMILES): N#CCC(=O)N1CCC12CCCCN(c1ncnc3[nH]ccc13)C2
InChIKey: VQCWRSSBZLXPBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 324.39, ALogP 1.83, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): N#CCCNC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: UHTMGWBZJWZTSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 353.43, ALogP 2.02, HBA 5, HBD 2, PSA 100.94, QED 0.82
Compound (SMILES): CC1CCN(C(=O)CC#N)C12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: FDSLGXNJYBLDDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 338.42, ALogP 2.08, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): COC(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: MIWQQTLDUOUNKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.35, ALogP 1.77, HBA 5, HBD 1, PSA 74.35, QED 0.87
Compound (SMILES): N#CCNC(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: DUVUUUCGHHWLOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 325.38, ALogP 1.24, HBA 5, HBD 2, PSA 100.94, QED 0.81
Compound (SMILES): CN(CC#N)C(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: ACRVRLGVYAXJHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 339.4, ALogP 1.58, HBA 5, HBD 1, PSA 92.15, QED 0.84
Compound (SMILES): N#Cc1cccc(C(=O)N2CCCC23CCN(c2ncnc4[nH]ccc24)C3)c1
InChIKey: OJDPQPZAMZMHAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 372.43, ALogP 2.71, HBA 5, HBD 1, PSA 88.91, QED 0.75
Compound (SMILES): N#Cc1ccc(C(=O)N2CCCC23CCN(c2ncnc4[nH]ccc24)C3)cc1
InChIKey: UQGBYYVFHSSYJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 372.43, ALogP 2.71, HBA 5, HBD 1, PSA 88.91, QED 0.75
Compound (SMILES): N#CCCNC(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: XNORXTUBCRAKGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 339.4, ALogP 1.63, HBA 5, HBD 2, PSA 100.94, QED 0.83
Compound (SMILES): CCCNC(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: SCEVJRFTFWRPPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 328.42, ALogP 2.12, HBA 4, HBD 2, PSA 77.15, QED 0.9
Compound (SMILES): COC(=O)CCC(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: LDNNZWNHGHBAGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 357.41, ALogP 1.48, HBA 6, HBD 1, PSA 91.42, QED 0.83
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: SVNCRVDSLAQSCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.42, ALogP 3.11, HBA 7, HBD 1, PSA 117.49, QED 0.52
Compound (SMILES): O=C(CO)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: HUZAHBAYASGOJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 301.35, ALogP 0.52, HBA 5, HBD 2, PSA 85.35, QED 0.84
Compound (SMILES): N#CC1(C(=O)N2CCCC23CCN(c2ncnc4[nH]ccc24)C3)CC1
InChIKey: QTGVBNCYIIHLIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 336.4, ALogP 1.83, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): N#CCC(=O)N1CCCCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: BTVUGOFZWQHQBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.44, ALogP 2.61, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): CC(C)(C)OC(=O)N1CCCCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: LZYDYKXGOPKGQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 385.51, ALogP 4.11, HBA 5, HBD 1, PSA 74.35, QED 0.8
Compound (SMILES): N#CCC(=O)N1CCCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: MWUAHRJDIAYTBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 324.39, ALogP 1.83, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): CC(=O)N1CCCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: CPJQYCPZKSZUDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 299.38, ALogP 1.94, HBA 4, HBD 1, PSA 65.12, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N1CCCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: KWIIYHSVOVQAGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.46, ALogP 3.33, HBA 5, HBD 1, PSA 74.35, QED 0.85
Compound (SMILES): CC(=O)N1CCCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: PMKVYIZNJIVTDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 313.41, ALogP 2.33, HBA 4, HBD 1, PSA 65.12, QED 0.88
Compound (SMILES): N#CCC(=O)N1CCCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: DHDGEXQRDYQYKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 338.42, ALogP 2.22, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): CC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: KMVVLNJMMFTHDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.38, ALogP 1.94, HBA 4, HBD 1, PSA 65.12, QED 0.87
Compound (SMILES): CC(C)C(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: XLMLLZWWWHCGKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 313.41, ALogP 2.19, HBA 4, HBD 1, PSA 65.12, QED 0.92
Compound (SMILES): CCC(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: NHUOGCPQXCBQTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 299.38, ALogP 1.94, HBA 4, HBD 1, PSA 65.12, QED 0.92
Compound (SMILES): N#CCC(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: JYVISLBCMURVPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 310.36, ALogP 1.44, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): c1nc(N2CCC3(CCCN3)C2)c2cc[nH]c2n1
InChIKey: ASAIGKIVNQRGFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 243.31, ALogP 1.29, HBA 4, HBD 2, PSA 56.84, QED 0.79
Compound (SMILES): c1ccc(CN2CCCC23CCN(c2ncnc4[nH]ccc24)C3)cc1
InChIKey: YMVMORMSSLIYAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 333.44, ALogP 3.2, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): N#CCC(=O)N1CCCC12CCN(c1c(Cl)cnc3[nH]ncc13)C2
InChIKey: UPPRBFBTNAYEJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 344.81, ALogP 2.1, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): N#CCC(=O)N1CCCCC12CCN(c1c(Cl)cnc3[nH]ncc13)C2
InChIKey: XEFMBWKMHPBMFK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.83, ALogP 2.49, HBA 5, HBD 1, PSA 88.91, QED 0.89
Compound (SMILES): N#CCC(=O)N1CCCC12CCCN(c1ncnc3nc[nH]c13)C2
InChIKey: JHDKGIYUULAQCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 325.38, ALogP 1.23, HBA 6, HBD 1, PSA 101.8, QED 0.89
Compound (SMILES): N#CCC(=O)N1CCCCC12CCN(c1ncnc3nc[nH]c13)C2
InChIKey: FGNASEKGKPCKCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 325.38, ALogP 1.23, HBA 6, HBD 1, PSA 101.8, QED 0.89
Compound (SMILES): COc1cccc(-c2nc(N3CCOCC3)nc3c(Cl)cc(C(=O)O)nc23)c1
InChIKey: WKNWZXFOYJQAJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 400.82, ALogP 2.89, HBA 7, HBD 1, PSA 97.67, QED 0.71
Compound (SMILES): COc1cccc(-c2nc(N3CCOCC3)nc3ccc(C(=O)O)nc23)c1
InChIKey: CAHOMXOSBWJSFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.38, ALogP 2.24, HBA 7, HBD 1, PSA 97.67, QED 0.75
Compound (SMILES): COCCN(C)c1cc(C(=O)O)nc2c(-c3ccc(O)cc3)nc(N3CCOCC3)nc12
InChIKey: ZIWZEHIOYVUVRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.47, ALogP 2.01, HBA 9, HBD 2, PSA 121.14, QED 0.57
Compound (SMILES): CN(C)c1cc(C(=O)O)nc2c(-c3ccc(O)cc3)nc(N3CCOCC3)nc12
InChIKey: YHZKKYHCTFKCGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 395.42, ALogP 2, HBA 8, HBD 2, PSA 111.91, QED 0.68
Compound (SMILES): COCCNc1cc(C(=O)O)nc2c(-c3ccc(O)cc3)nc(N3CCOCC3)nc12
InChIKey: ZJUPJSIFLBOOBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.45, ALogP 1.99, HBA 9, HBD 3, PSA 129.93, QED 0.48
Compound (SMILES): COCCOc1cc(C(=O)O)nc2c(-c3ccc(O)cc3)nc(N3CCOCC3)nc12
InChIKey: ADBRPLRIKLEYTK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.43, ALogP 1.96, HBA 9, HBD 2, PSA 127.13, QED 0.54
Compound (SMILES): O=C(O)c1cc(NCCO)c2nc(N3CCOCC3)nc(-c3ccc(O)cc3)c2n1
InChIKey: SXRXFHGICJZOAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 411.42, ALogP 1.34, HBA 9, HBD 4, PSA 140.93, QED 0.47
Compound (SMILES): O=C(O)c1ccc2nc(N3CCOCC3)nc(-c3ccc(O)cc3)c2n1
InChIKey: DEJVWDNRHFJVLY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 352.35, ALogP 1.93, HBA 7, HBD 2, PSA 108.67, QED 0.74
Compound (SMILES): O=C(O)c1cc(Cl)c2nc(N3CCOCC3)nc(-c3cccc(O)c3)c2n1
InChIKey: XZOLXQXRMGCPAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 386.8, ALogP 2.59, HBA 7, HBD 2, PSA 108.67, QED 0.71
Compound (SMILES): COCCN(C)c1cc(C(=O)O)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc12
InChIKey: JQEXFNPFXYKLGO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.47, ALogP 2.01, HBA 9, HBD 2, PSA 121.14, QED 0.57
Compound (SMILES): COCCOc1cc(C(=O)O)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc12
InChIKey: SKTSAQCWWXDXGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 426.43, ALogP 1.96, HBA 9, HBD 2, PSA 127.13, QED 0.54
Compound (SMILES): O=C(O)c1cc(NCCO)c2nc(N3CCOCC3)nc(-c3cccc(O)c3)c2n1
InChIKey: KMXYKXZOYDWZJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 411.42, ALogP 1.34, HBA 9, HBD 4, PSA 140.93, QED 0.47
Compound (SMILES): COc1ccccc1-c1cc(C(=O)O)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc12
InChIKey: XFGFPAOLLDIQBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 458.47, ALogP 3.61, HBA 8, HBD 2, PSA 117.9, QED 0.46
Compound (SMILES): COCCN(C)c1cc(C(=O)O)nc2c(-c3cc(O)cc(F)c3)nc(N3CCOCC3)nc12
InChIKey: LSZDFVSXIMFXOZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 457.46, ALogP 2.15, HBA 9, HBD 2, PSA 121.14, QED 0.55
Compound (SMILES): COCCOc1cc(C(=O)O)nc2c(-c3cc(O)cc(F)c3)nc(N3CCOCC3)nc12
InChIKey: RATAUKDCFQFRDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 444.42, ALogP 2.1, HBA 9, HBD 2, PSA 127.13, QED 0.52
Compound (SMILES): O=C(O)c1cc(NCCO)c2nc(N3CCOCC3)nc(-c3cc(O)cc(F)c3)c2n1
InChIKey: CPUVSFXSWJQWSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biological Assays: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 429.41, ALogP 1.48, HBA 9, HBD 4, PSA 140.93, QED 0.46