Compound Detail

CHEMBL2057733

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2NCC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2057733
Phase	Preclinical
Structure Type	MOL
InChI Key	PLQOTJUBZZMTRG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

313.4

MW (Da)

1.27

ALogP

HBA

HBD

114.5

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.91

IC50 1 meas. best 6.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	Ki	6.91	6.91	123.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499	Ki	6.08	6.08	827.0	1
Unchecked CHEMBL612545	IC50	6.06	6.06	867.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	Ki	=	123.0	nM	6.91	Inhibition of human mTOR	22749419
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	827.0	nM	6.08	Inhibition of mouse PI3Kalpha	22749419
Unchecked	IC50	=	867.0	nM	6.06	Inhibition of Akt phosphorylation at Ser437 in human BT20 cells	22749419

PubMed	DOI	Target Context	# Activities
22749419	10.1016/j.bmcl.2012.05.100	Unchecked	1
22749419	10.1016/j.bmcl.2012.05.100	Serine/threonine-protein kinase mTOR	1
22749419	10.1016/j.bmcl.2012.05.100	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
22749419	10.1016/j.bmcl.2012.05.100	Liver microsomes	1

Data from ChEMBL 36 via Core Engine