Compound Detail

CHEMBL2172631

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Cc1nc(Nc2cccnc2)cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2172631
Phase	Preclinical
Structure Type	MOL
InChI Key	MQFYWBFKHIRBIQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.4

MW (Da)

3.10

ALogP

HBA

HBD

121.6

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.83	6.83	147.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.94	5.94	1140.0	1
Unchecked CHEMBL612545	IC50	5.19	5.19	6390.0	1

Parameter	Value	Units	Species
CL	-	-	Rattus norvegicus
F	-	%	Rattus norvegicus
t1/2	-	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	147.0	nM	6.83	Inhibition of mTOR by LanthaScreen assay	22765895
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1140.0	nM	5.94	Inhibition of PI3Kalpha by AlphaScreen assay	22765895
Unchecked	IC50	=	6390.0	nM	5.19	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