Compound Detail

CHEMBL2172634

Enter ChEMBL ID:

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

Cc1nc(Nc2cnn(C3CCOC3)c2)cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2172634
Phase	Preclinical
Structure Type	MOL
InChI Key	BODKINCAIVHOBM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.5

MW (Da)

2.86

ALogP

HBA

HBD

135.8

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	7.44	7.44	36.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.98	6.98	105.0	1
Unchecked CHEMBL612545	IC50	6.84	6.84	146.0	1

Parameter	Value	Units	Species
CL	100.0	mL.min-1.kg-1	Rattus norvegicus
F	-	%	Rattus norvegicus
T1/2	0.36	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	36.0	nM	7.44	Inhibition of mTOR by LanthaScreen assay	22765895
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	105.0	nM	6.98	Inhibition of PI3Kalpha by AlphaScreen assay	22765895
Unchecked	IC50	=	146.0	nM	6.84	Inhibition of mTORC1-mediated 4EBP1-phosphorylation in human U87 cells	22765895

PubMed	DOI	Target Context	# Activities
22765895	10.1016/j.bmcl.2012.06.033	Rattus norvegicus	4
22765895	10.1016/j.bmcl.2012.06.033	Unchecked	2
22765895	10.1016/j.bmcl.2012.06.033	No relevant target	1
22765895	10.1016/j.bmcl.2012.06.033	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
22765895	10.1016/j.bmcl.2012.06.033	Serine/threonine-protein kinase mTOR	1

Data from ChEMBL 36 via Core Engine