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Compound Detail

CHEMBL5661831

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Nc1nccn2c1c(-c1cc3cccc(Cl)c3[nH]1)nc2[C@H]1CC[C@H](C(=O)O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5661831
Phase Preclinical
Structure Type MOL
InChI Key UXCAKZGNKOZXBM-HAQNSBGRSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

409.9
MW (Da)
4.47
ALogP
5
HBA
3
HBD
109.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN5O2
MW 409.88
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.73

Activity Summary

IC50 8 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
mTORC2
CHEMBL4523999
 IC50 8.15 8.15 7.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.96 6.96 11.0 2
mTORC1
CHEMBL4296661
 IC50 7.54 7.54 29.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.72 6.72 190.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.34 6.34 460.0 1
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 5.5 5.5 3200.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.03 5.03 9300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
mTORC2 IC50 = 7.0 nM 8.15 Competitive inhibition of mTORC2 immunoprecipitated from human HeLa cells using ... 21363918
Serine/threonine-protein kinase mTOR IC50 = 11.0 nM 7.96 Inhibition of mTOR (unknown origin) 21363918
mTORC1 IC50 = 29.0 nM 7.54 Competitive inhibition of mTORC1 immunoprecipitated from human HeLa cells using ... 21363918
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 190.0 nM 6.72 Inhibition of PI3Kalpha (unknown origin) in presence of ATP by HTRF assay 21363918
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 460.0 nM 6.34 Inhibition of PI3Kgamma (unknown origin) in presence of ATP by HTRF assay 21363918
Serine/threonine-protein kinase mTOR IC50 = 1100.0 nM 5.96 Inhibition of mTOR (unknown origin) assessed as reduction in 4E-BP1 phosphorylat... 21363918
DNA-dependent protein kinase catalytic subunit IC50 = 3200.0 nM 5.5 Inhibition of DNA-PK activity (unknown origin) presence of ATP 21363918
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 9300.0 nM 5.03 Inhibition of PI3Kbeta (unknown origin) in presence of ATP by HTRF assay 21363918

Literature References

PubMed DOI Target Context # Activities
21363918 10.1158/0008-5472.can-10-3126 Pancreatic islet cell carcinoma 18
21363918 10.1158/0008-5472.can-10-3126 Unchecked 9
21363918 10.1158/0008-5472.can-10-3126 Serine/threonine-protein kinase mTOR 2
21363918 10.1158/0008-5472.can-10-3126 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
21363918 10.1158/0008-5472.can-10-3126 DNA-dependent protein kinase catalytic subunit 2
21363918 10.1158/0008-5472.can-10-3126 ADMET 2
21363918 10.1158/0008-5472.can-10-3126 Eukaryotic translation initiation factor 4E-binding protein 1 1
21363918 10.1158/0008-5472.can-10-3126 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
21363918 10.1158/0008-5472.can-10-3126 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
21363918 10.1158/0008-5472.can-10-3126 Nuclear factor NF-kappa-B complex 1
21363918 10.1158/0008-5472.can-10-3126 Proto-oncogene tyrosine-protein kinase Src 1
21363918 10.1158/0008-5472.can-10-3126 Ephrin type-A receptor 2 1
21363918 10.1158/0008-5472.can-10-3126 Epidermal growth factor receptor 1
21363918 10.1158/0008-5472.can-10-3126 Vascular endothelial growth factor receptor 2 1
21363918 10.1158/0008-5472.can-10-3126 GEO 1
21363918 10.1158/0008-5472.can-10-3126 mTORC1 1
21363918 10.1158/0008-5472.can-10-3126 Proline-rich AKT1 substrate 1 1
21363918 10.1158/0008-5472.can-10-3126 RAC-alpha serine/threonine-protein kinase 1
21363918 10.1158/0008-5472.can-10-3126 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
21363918 10.1158/0008-5472.can-10-3126 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine