Compound Detail

CHEMBL1090598

Enter ChEMBL ID:

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

CN(Cc1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1)S(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1090598
Phase	Preclinical
Structure Type	MOL
InChI Key	JITYTVFJRHFBSO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.5

MW (Da)

0.96

ALogP

HBA

HBD

127.4

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 9.77

IC50 1 meas. best 9.0

Ki 1 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	9.77	9.77	0.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	9.0	9.0	1.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Ki	8.0	8.0	10.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	0.17	nM	9.77	Antiproliferative activity against human MCF7.1 cells after 3 days by celltiter-...	20346656
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1.0	nM	9.0	Inhibition of PI3Kalpha assessed as reduction in 3,4,5-inositoltriphosphate accu...	20346656
Serine/threonine-protein kinase mTOR	Ki	=	10.0	nM	8.0	Inhibition of human recombinant mTOR assessed as reduction in GFP-4EBP1 phosphor...	20346656

PubMed	DOI	Target Context	# Activities
20346656	10.1016/j.bmcl.2010.03.046	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
20346656	10.1016/j.bmcl.2010.03.046	Serine/threonine-protein kinase mTOR	1
20346656	10.1016/j.bmcl.2010.03.046	NON-PROTEIN TARGET	1
20346656	10.1016/j.bmcl.2010.03.046	No relevant target	1

Data from ChEMBL 36 via Core Engine