Compound Detail

CHEMBL478409

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COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL478409
Phase	Preclinical
Structure Type	MOL
InChI Key	LDXLQEXLXZCYSR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

430.5

MW (Da)

2.90

ALogP

HBA

HBD

111.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2 CHEMBL301	IC50	9.0	9.0	1.0	1
MCF7 CHEMBL387	IC50	7.35	7.35	45.0	1
Cyclin-dependent kinase 4 CHEMBL331	IC50	6.7	6.7	200.0	1
LoVo CHEMBL614721	IC50	6.51	6.51	310.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 2	IC50	=	1.0	nM	9.0	Inhibition of CDK2	18815031
MCF7	IC50	=	45.0	nM	7.35	Antiproliferative activity against human MCF7 cells after 48 hrs	18617397
Cyclin-dependent kinase 4	IC50	=	200.0	nM	6.7	Inhibition of CDK4	18815031
LoVo	IC50	=	310.0	nM	6.51	Antiproliferative activity against human LoVo cells assessed as BrdU incorporati...	18815031

PubMed	DOI	Target Context	# Activities
18815031	10.1016/j.bmcl.2008.09.024	Cyclin-dependent kinase 2	1
18815031	10.1016/j.bmcl.2008.09.024	Cyclin-dependent kinase 4	1
18815031	10.1016/j.bmcl.2008.09.024	LoVo	1
18617397	10.1016/j.bmcl.2008.06.027	Cyclin-dependent kinase 2	1
18617397	10.1016/j.bmcl.2008.06.027	MCF7	1
-	10.6019/CHEMBL3301361	No relevant target	1

Data from ChEMBL 36 via Core Engine