ZSTK474 [Ligand Id: 7965] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL586702 (TCMDC-137004)
  • phosphatidylinositol 3-kinase catalytic subunit type 3/Phosphatidylinositol 3-kinase catalytic subunit type 3 in Human [ChEMBL: CHEMBL1075165] [GtoPdb: 2152] [UniProtKB: Q8NEB9]
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  • phosphatidylinositol-4-phosphate 3-kinase catalytic subunit type 2 beta/Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide in Human [ChEMBL: CHEMBL5554] [GtoPdb: 2151] [UniProtKB: O00750]
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  • phosphatidylinositol-4-phosphate 3-kinase catalytic subunit type 2 alpha/Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha in Human [ChEMBL: CHEMBL1075102] [GtoPdb: 2150] [UniProtKB: O00443]
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  • phosphoinositide-3-kinase regulatory subunit 1/phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha/PI3-kinase p110-alpha/p85-alpha in Human [ChEMBL: CHEMBL2111367] [GtoPdb: 25032153] [UniProtKB: P27986P42336]
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  • phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha/PI3-kinase p110-alpha subunit in Human [ChEMBL: CHEMBL4005] [GtoPdb: 2153] [UniProtKB: P42336]
  • phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha/PI3-kinase p110-alpha subunit in Mouse [ChEMBL: CHEMBL2499] [GtoPdb: 2153] [UniProtKB: P42337]
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  • phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit beta/PI3-kinase p110-beta subunit in Human [ChEMBL: CHEMBL3145] [GtoPdb: 2154] [UniProtKB: P42338]
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  • phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta/phosphoinositide-3-kinase regulatory subunit 1/PI3-kinase p110-delta/p85-alpha in Human [ChEMBL: CHEMBL2111432] [GtoPdb: 21552503] [UniProtKB: O00329P27986]
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  • phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta/PI3-kinase p110-delta subunit in Human [ChEMBL: CHEMBL3130] [GtoPdb: 2155] [UniProtKB: O00329]
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  • phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma/PI3-kinase p110-gamma subunit in Human [ChEMBL: CHEMBL3267] [GtoPdb: 2156] [UniProtKB: P48736]
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  • phosphoinositide-3-kinase regulatory subunit 1/phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma/PIK3CG/PIK3R1 in Human [ChEMBL: CHEMBL4296106] [GtoPdb: 25032156] [UniProtKB: P27986P48736]
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  • mechanistic target of rapamycin kinase/Serine/threonine-protein kinase mTOR in Human [ChEMBL: CHEMBL2842] [GtoPdb: 2109] [UniProtKB: P42345]
  • mechanistic target of rapamycin kinase/Serine/threonine-protein kinase mTOR in Rat [ChEMBL: CHEMBL1075134] [GtoPdb: 2109] [UniProtKB: P42346]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
phosphatidylinositol 3-kinase catalytic subunit type 3/Phosphatidylinositol 3-kinase catalytic subunit type 3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1075165] [GtoPdb: 2152] [UniProtKB: Q8NEB9]
ChEMBL Inhibition of human recombinant Vps34 using substrate PI incubated for 1 hr by Adapta kinase assay B 4 pIC50 >100000 nM IC50 J Med Chem (2017) 60: 47-65 [PMID:27644332]
phosphatidylinositol-4-phosphate 3-kinase catalytic subunit type 2 beta/Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5554] [GtoPdb: 2151] [UniProtKB: O00750]
ChEMBL Inhibition of human PI3KC2beta by non-radiometric ADP-Glo assay B 6.74 pIC50 180 nM IC50 ACS Med. Chem. Lett. (2015) 6: 3-6 [PMID:25589915]
ChEMBL Inhibition of human recombinant PI3KC2beta using substrate PI incubated for 1 hr by Adapta kinase assay B 6.74 pIC50 180 nM IC50 J Med Chem (2017) 60: 47-65 [PMID:27644332]
phosphatidylinositol-4-phosphate 3-kinase catalytic subunit type 2 alpha/Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1075102] [GtoPdb: 2150] [UniProtKB: O00443]
ChEMBL Inhibition of human PI3KC2alpha by non-radiometric ADP-Glo assay B 4 pIC50 >100000 nM IC50 ACS Med. Chem. Lett. (2015) 6: 3-6 [PMID:25589915]
ChEMBL Inhibition of human recombinant PI3KC2alpha using substrate PI incubated for 1 hr by Adapta kinase assay B 4 pIC50 >100000 nM IC50 J Med Chem (2017) 60: 47-65 [PMID:27644332]
phosphoinositide-3-kinase regulatory subunit 1/phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha/PI3-kinase p110-alpha/p85-alpha in Human (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL2111367] [GtoPdb: 25032153] [UniProtKB: P27986P42336]
GtoPdb - - 7.8 pIC50 16 nM IC50 Medchemcomm (2012) 3: 1337-1355
ChEMBL Inhibition of recombinant human full length His-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay B 8.3 pIC50 5 nM IC50 ACS Med Chem Lett (2017) 8: 808-813 [PMID:28835793]
ChEMBL Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay B 7.3 pEC50 50 nM EC50 Eur J Med Chem (2018) 157: 37-49 [PMID:30071408]
ChEMBL Inhibition of recombinant full length PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay B 7.3 pEC50 50 nM EC50 Eur J Med Chem (2018) 157: 37-49 [PMID:30071408]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha/PI3-kinase p110-alpha subunit in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4005] [GtoPdb: 2153] [UniProtKB: P42336]
ChEMBL Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells assessed as inhibition of insulin-induced pAkt/PKB phosphorylation at Ser473 treated for 15 mins before insulin challenge measured after 5 mins by immunoblotting B 6.95 pIC50 111 nM IC50 J. Med. Chem. (2011) 54: 7105-7126 [PMID:21882832]
ChEMBL Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells assessed as inhibition of insulin-induced pAkt/PKB phosphorylation at Thr308 treated for 15 mins before insulin challenge measured after 5 mins by immunoblotting B 7.49 pIC50 32 nM IC50 J. Med. Chem. (2011) 54: 7105-7126 [PMID:21882832]
ChEMBL Inhibition of PI3Kalpha B 7.59 pIC50 26 nM IC50 Bioorg. Med. Chem. Lett. (2012) 22: 1009-1013 [PMID:22197143]
ChEMBL Inhibition of human His-tagged PI3K p110alpha H1047R mutant after 2 hrs by HTRF assay B 7.6 pIC50 25 nM IC50 J. Med. Chem. (2011) 54: 7105-7126 [PMID:21882832]
ChEMBL Competitive inhibition of PI3Kalpha (unknown origin) B 7.8 pIC50 16 nM IC50 Eur J Med Chem (2019) 183: 111718-111718 [PMID:31581005]
ChEMBL Inhibition of PI3Kalpha (unknown origin) B 7.8 pIC50 16 nM IC50 MedChemComm (2012) 3: 1337-1355
ChEMBL Inhibition of PI3K p110alpha (unknown origin) B 7.8 pIC50 16 nM IC50 J. Med. Chem. (2015) 58: 41-71 [PMID:25387153]
ChEMBL Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 1 hr by Kinase-Glo luminescent kinase assay B 7.8 pIC50 16 nM IC50 Eur J Med Chem (2018) 151: 237-247 [PMID:29625382]
ChEMBL Inhibition of p110alpha B 7.8 pIC50 16 nM IC50 Nat. Chem. Biol. (2010) 6: 117-124 [PMID:20081827]
ChEMBL Inhibition of recombinant PI3Kalpha by HTRF assay B 7.8 pIC50 16 nM IC50 Bioorg. Med. Chem. (2012) 20: 1947-1951 [PMID:22336246]
GtoPdb - - 7.8 pIC50 16 nM IC50 Medchemcomm (2012) 3: 1337-1355
ChEMBL Inhibition of human PI3K p110alpha helical domain E545K mutant after 2 hrs by HTRF assay B 7.92 pIC50 12 nM IC50 J. Med. Chem. (2011) 54: 7105-7126 [PMID:21882832]
ChEMBL Inhibition of human His-tagged PI3K p110alpha after 2 hrs by HTRF assay B 8.05 pIC50 8.9 nM IC50 J. Med. Chem. (2011) 54: 7105-7126 [PMID:21882832]
ChEMBL Inhibition of PI3Kalpha (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay B 8.22 pIC50 6 nM IC50 Bioorg. Med. Chem. Lett. (2013) 23: 802-805 [PMID:23265896]
ChEMBL Inhibition of PI3K-alpha (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay B 8.22 pIC50 6 nM IC50 ACS Med. Chem. Lett. (2013) 4: 206-210 [PMID:23795239]
ChEMBL Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay B 7.3 pEC50 50 nM EC50 Eur J Med Chem (2018) 158: 707-719 [PMID:30245395]
ChEMBL Inhibition of wild type PI3Kalpha (unknown origin) after 40 mins by kinase-Glo reagent based luminescence assay B 7.3 pEC50 50 nM EC50 Eur J Med Chem (2018) 158: 707-719 [PMID:30245395]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha/PI3-kinase p110-alpha subunit in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2499] [GtoPdb: 2153] [UniProtKB: P42337]
ChEMBL Inhibition of mouse recombinant PI3K p110alpha expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging B 8.07 pIC50 8.6 nM IC50 J. Med. Chem. (2011) 54: 7105-7126 [PMID:21882832]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit beta/PI3-kinase p110-beta subunit in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3145] [GtoPdb: 2154] [UniProtKB: P42338]
ChEMBL Inhibition of human His-tagged PI3K p110beta after 2 hrs by HTRF assay B 7.24 pIC50 58 nM IC50 J. Med. Chem. (2011) 54: 7105-7126 [PMID:21882832]
ChEMBL Inhibition of p110beta B 7.36 pIC50 44 nM IC50 Nat. Chem. Biol. (2010) 6: 117-124 [PMID:20081827]
ChEMBL Inhibition of recombinant PI3Kbeta HTRF assay B 7.36 pIC50 44 nM IC50 Bioorg. Med. Chem. (2012) 20: 1947-1951 [PMID:22336246]
ChEMBL Inhibition of PI3Kbeta (unknown origin) B 7.36 pIC50 44 nM IC50 MedChemComm (2012) 3: 1337-1355
ChEMBL Inhibition of PI3K p110beta (unknown origin) B 7.36 pIC50 44 nM IC50 J. Med. Chem. (2015) 58: 41-71 [PMID:25387153]
ChEMBL Competitive inhibition of PI3Kbeta (unknown origin) B 7.36 pIC50 44 nM IC50 Eur J Med Chem (2019) 183: 111718-111718 [PMID:31581005]
GtoPdb - - 7.77 pIC50 17 nM IC50 J Natl Cancer Inst (2006) 98: 545-56 [PMID:16622124];
Medchemcomm (2012) 3: 1337-1355
ChEMBL Inhibition of PI3Kbeta (unknown origin) by TR-FRET assay B 7.82 pIC50 15.2 nM IC50 ACS Med Chem Lett (2017) 8: 808-813 [PMID:28835793]
ChEMBL Inhibition of PI3Kbeta (unknown origin) expressed in Escherichia coli-infected fall armyworm sf21 cells co-expressing p85 by kinase-glo luminescence assay B 8.22 pIC50 6 nM IC50 Eur J Med Chem (2016) 122: 339-351 [PMID:27387421]
ChEMBL Inhibition of PI3K-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay B 8.22 pIC50 6 nM IC50 ACS Med. Chem. Lett. (2013) 4: 206-210 [PMID:23795239]
ChEMBL Inhibition of PI3Kbeta (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay B 8.22 pIC50 6 nM IC50 Bioorg. Med. Chem. Lett. (2013) 23: 802-805 [PMID:23265896]
ChEMBL Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging B 8.32 pIC50 4.8 nM IC50 J. Med. Chem. (2011) 54: 7105-7126 [PMID:21882832]
ChEMBL Inhibition of PI3Kbeta (unknown origin) after 40 mins by kinase-Glo reagent based luminescence assay B 7.36 pEC50 44 nM EC50 Eur J Med Chem (2018) 158: 707-719 [PMID:30245395]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta/phosphoinositide-3-kinase regulatory subunit 1/PI3-kinase p110-delta/p85-alpha in Human (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL2111432] [GtoPdb: 21552503] [UniProtKB: O00329P27986]
ChEMBL Inhibition of his-tagged human recombinant PIK3CD/PIK3R1 using substrate PI incubated for 1 hr by Adapta kinase assay B 8.22 pIC50 6 nM IC50 J Med Chem (2017) 60: 47-65 [PMID:27644332]
GtoPdb - - 8.3 pIC50 5 nM IC50 J Natl Cancer Inst (2006) 98: 545-56 [PMID:16622124];
Medchemcomm (2012) 3: 1337-1355
ChEMBL Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay B 8.41 pIC50 3.9 nM IC50 ACS Med Chem Lett (2017) 8: 808-813 [PMID:28835793]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta/PI3-kinase p110-delta subunit in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3130] [GtoPdb: 2155] [UniProtKB: O00329]
ChEMBL Inhibition of PI3K p110delta (unknown origin) B 7.31 pIC50 49 nM IC50 J. Med. Chem. (2015) 58: 41-71 [PMID:25387153]
ChEMBL Inhibition of human His-tagged PI3K p110delta after 2 hrs by HTRF assay B 7.42 pIC50 38 nM IC50 J. Med. Chem. (2011) 54: 7105-7126 [PMID:21882832]
ChEMBL Inhibition of human PI3KCdelta by non-radiometric ADP-Glo assay B 8.22 pIC50 6 nM IC50 ACS Med. Chem. Lett. (2015) 6: 3-6 [PMID:25589915]
GtoPdb - - 8.3 pIC50 5 nM IC50 J Natl Cancer Inst (2006) 98: 545-56 [PMID:16622124];
Medchemcomm (2012) 3: 1337-1355
ChEMBL Inhibition of PI3Kdelta (unknown origin) B 8.3 pIC50 5 nM IC50 MedChemComm (2012) 3: 1337-1355
ChEMBL Inhibition of recombinant PI3Kdelta HTRF assay B 8.3 pIC50 5 nM IC50 Bioorg. Med. Chem. (2012) 20: 1947-1951 [PMID:22336246]
ChEMBL Competitive inhibition of PI3Kdelta (unknown origin) B 8.3 pIC50 5 nM IC50 Eur J Med Chem (2019) 183: 111718-111718 [PMID:31581005]
ChEMBL Inhibition of p110delta B 8.34 pIC50 4.6 nM IC50 Nat. Chem. Biol. (2010) 6: 117-124 [PMID:20081827]
ChEMBL Inhibition of PI3Kdelta B 8.34 pIC50 4.6 nM IC50 J. Med. Chem. (2012) 55: 8559-8581 [PMID:22924688]
ChEMBL Inhibition of PI3Kdelta (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay B 8.52 pIC50 3 nM IC50 Bioorg. Med. Chem. Lett. (2013) 23: 802-805 [PMID:23265896]
ChEMBL Inhibition of PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay B 8.52 pIC50 3 nM IC50 ACS Med. Chem. Lett. (2013) 4: 206-210 [PMID:23795239]
ChEMBL Inhibition of PI3Kdelta (unknown origin) after 40 mins by kinase-Glo reagent based luminescence assay B 8 pEC50 10 nM EC50 Eur J Med Chem (2018) 158: 707-719 [PMID:30245395]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma/PI3-kinase p110-gamma subunit in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3267] [GtoPdb: 2156] [UniProtKB: P48736]
ChEMBL Inhibition of human His-tagged PI3K p110gamma after 2 hrs by HTRF assay B 7.08 pIC50 83 nM IC50 J. Med. Chem. (2011) 54: 7105-7126 [PMID:21882832]
ChEMBL Inhibition of recombinant PI3Kgamma HTRF assay B 7.31 pIC50 49 nM IC50 Bioorg. Med. Chem. (2012) 20: 1947-1951 [PMID:22336246]
ChEMBL Inhibition of p110gamma B 7.31 pIC50 49 nM IC50 Nat. Chem. Biol. (2010) 6: 117-124 [PMID:20081827]
ChEMBL Inhibition of PI3Kgamma (unknown origin) B 7.31 pIC50 49 nM IC50 MedChemComm (2012) 3: 1337-1355
ChEMBL Competitive inhibition of PI3Kgamma (unknown origin) B 7.31 pIC50 49 nM IC50 Eur J Med Chem (2019) 183: 111718-111718 [PMID:31581005]
GtoPdb - - 7.31 pIC50 49 nM IC50 J Natl Cancer Inst (2006) 98: 545-56 [PMID:16622124];
Medchemcomm (2012) 3: 1337-1355
ChEMBL Inhibition of PI3K-gamma (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay B 7.42 pIC50 38 nM IC50 ACS Med. Chem. Lett. (2013) 4: 206-210 [PMID:23795239]
ChEMBL Inhibition of PI3Kgamma (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay B 7.42 pIC50 38 nM IC50 Bioorg. Med. Chem. Lett. (2013) 23: 802-805 [PMID:23265896]
ChEMBL Inhibition of recombinant human full length His-tagged PI3K p110gamma expressed in baculovirus expression system by TR-FRET assay B 7.68 pIC50 20.8 nM IC50 ACS Med Chem Lett (2017) 8: 808-813 [PMID:28835793]
ChEMBL Inhibition of PI3K p110gamma (unknown origin) B 8.3 pIC50 5 nM IC50 J. Med. Chem. (2015) 58: 41-71 [PMID:25387153]
ChEMBL Inhibition of PI3Kgamma (unknown origin) after 40 mins by kinase-Glo reagent based luminescence assay B 7.29 pEC50 51 nM EC50 Eur J Med Chem (2018) 158: 707-719 [PMID:30245395]
phosphoinositide-3-kinase regulatory subunit 1/phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma/PIK3CG/PIK3R1 in Human (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL4296106] [GtoPdb: 25032156] [UniProtKB: P27986P48736]
GtoPdb - - 7.31 pIC50 49 nM IC50 J Natl Cancer Inst (2006) 98: 545-56 [PMID:16622124];
Medchemcomm (2012) 3: 1337-1355
ChEMBL Inhibition of PI3K p110gamma/p85alpha (unknown origin) assessed as reduction in PIP2 to PIP3 conversion by HTRF assay B 8.34 pIC50 4.6 nM IC50 Eur J Med Chem (2017) 142: 523-549 [PMID:29046238]
mechanistic target of rapamycin kinase/Serine/threonine-protein kinase mTOR in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2842] [GtoPdb: 2109] [UniProtKB: P42345]
ChEMBL Inhibition of human mTOR by non-radiometric ADP-Glo assay B 6.43 pIC50 370 nM IC50 ACS Med. Chem. Lett. (2015) 6: 3-6 [PMID:25589915]
ChEMBL Inhibition of human recombinant mTOR using substrate PI incubated for 1 hr by Adapta kinase assay B 6.43 pIC50 370 nM IC50 J Med Chem (2017) 60: 47-65 [PMID:27644332]
ChEMBL Inhibition of mTOR B 6.46 pIC50 350 nM IC50 Bioorg. Med. Chem. Lett. (2012) 22: 1009-1013 [PMID:22197143]
mechanistic target of rapamycin kinase/Serine/threonine-protein kinase mTOR in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1075134] [GtoPdb: 2109] [UniProtKB: P42346]
ChEMBL Inhibition of rat brain mTOR assessed as p70S6K-GST protein phosphorylation after 30 mins by ELISA B 7.35 pIC50 45 nM IC50 Bioorg. Med. Chem. Lett. (2010) 20: 2644-2647 [PMID:20227881]

ChEMBL data shown on this page come from version 28:

Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, CibriƔn-Uhalte E, Davies M, Dedman N, Karlsson A, MagariƱos MP, Overington JP, Papadatos G, Smit I, Leach AR. (2017) 'The ChEMBL database in 2017.' Nucleic Acids Res., 45(D1). DOI: 10.1093/nar/gkw1074. [PMCID:5210557]