Compound Detail

CHEMBL2206908

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Cc1nc(N)nc(-c2cc(CN3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2206908
Phase	Preclinical
Structure Type	MOL
InChI Key	GNMXQROCYSRVEQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

506.0

MW (Da)

1.82

ALogP

HBA

HBD

161.1

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.28

Ki 2 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	8.4	8.205	4.0	2
Unchecked CHEMBL612545	IC50	8.28	8.28	5.3	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.81	6.81	154.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	4.0	nM	8.4	Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) meas...	-
Unchecked	IC50	=	5.3	nM	8.28	Inhibition of PI3K in human U87MG cells assessed as inhibition of Akt phosphoryl...	22832322
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	9.7	nM	8.01	Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculo...	22832322
Serine/threonine-protein kinase mTOR	IC50	=	154.0	nM	6.81	In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of...	-

PubMed	DOI	Target Context	# Activities
22832322	10.1016/j.bmcl.2012.06.078	No relevant target	3
22832322	10.1016/j.bmcl.2012.06.078	Unchecked	1
22832322	10.1016/j.bmcl.2012.06.078	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine