Compound Detail

CHEMBL485618

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CCn1c(-c2ccnc(Nc3ccc(S(=O)(=O)NCCOC)cc3)n2)cnc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL485618
Phase	Preclinical
Structure Type	MOL
InChI Key	KVJXNCXRESCVKS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.5

MW (Da)

2.34

ALogP

HBA

HBD

111.0

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2 CHEMBL301	IC50	8.4	8.4	4.0	1
Cyclin-dependent kinase 4 CHEMBL331	IC50	5.89	5.89	1300.0	1
LoVo CHEMBL614721	IC50	5.82	5.82	1500.0	1

Parameter	Value	Units	Species
Fu	0.014	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 2	IC50	=	4.0	nM	8.4	Inhibition of CDK2	18815031
Cyclin-dependent kinase 4	IC50	=	1300.0	nM	5.89	Inhibition of CDK4	18815031
LoVo	IC50	=	1500.0	nM	5.82	Antiproliferative activity against human LoVo cells assessed as BrdU incorporati...	18815031

PubMed	DOI	Target Context	# Activities
18815031	10.1016/j.bmcl.2008.09.024	No relevant target	2
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
18815031	10.1016/j.bmcl.2008.09.024	Serum	1
-	10.6019/CHEMBL3301361	No relevant target	1

Data from ChEMBL 36 via Core Engine