Compound Detail

CHEMBL490451

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O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccn(-c2ccoc2)c(=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL490451
Phase	Preclinical
Structure Type	MOL
InChI Key	WYFUXDSMNLVNEA-YVLHZVERSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

487.2

MW (Da)

2.44

ALogP

HBA

HBD

93.3

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	7.22	7.22	60.0	1
Retinoblastoma-associated protein CHEMBL5288	IC50	6.43	6.43	370.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	5.58	5.58	2600.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	4.94	4.94	11600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 4/cyclin D1	IC50	=	60.0	nM	7.22	Inhibition of CDK4/Cyclin D1 assessed as inhibition of retinoblastoma susceptibi...	19317452
Retinoblastoma-associated protein	IC50	=	370.0	nM	6.43	Inhibition of retinoblastoma susceptibility gene product phosphorylation in huma...	19317452
Cyclin-dependent kinase 2	IC50	=	2600.0	nM	5.58	Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibil...	19317452
Cyclin-dependent kinase 1/cyclin B1	IC50	=	11600.0	nM	4.94	Inhibition of CDK1/Cyclin B1 assessed as inhibition of retinoblastoma susceptibi...	19317452

PubMed	DOI	Target Context	# Activities
19317452	10.1021/jm801026e	Cyclin-dependent kinase 2	1
19317452	10.1021/jm801026e	Cyclin-dependent kinase 1/cyclin B1	1
19317452	10.1021/jm801026e	Cyclin-dependent kinase 4/cyclin D1	1
19317452	10.1021/jm801026e	Retinoblastoma-associated protein	1

Data from ChEMBL 36 via Core Engine