Compound Detail

CHEMBL489629

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CC(C)(C)c1ccc2c(c1)/C(=C/NCc1cc(O)c(-c3ccoc3)cn1)C(=O)NC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL489629
Phase	Preclinical
Structure Type	MOL
InChI Key	BHNRAKLQOOFPBU-JAIQZWGSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

3.75

ALogP

HBA

HBD

104.5

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	7.7	7.7	20.0	1
HCT-116 CHEMBL394	IC50	6.32	6.32	480.0	1
MCF7 CHEMBL387	IC50	5.85	5.85	1400.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	5.72	5.72	1900.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	5.02	5.02	9500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 4/cyclin D1	IC50	=	20.0	nM	7.7	Inhibition of CDK4/Cyclin D1 assessed as inhibition of retinoblastoma susceptibi...	19317452
HCT-116	IC50	=	480.0	nM	6.32	Cytotoxicity against human HCT116 cells after 3 days by SRB assay	19317452
MCF7	IC50	=	1400.0	nM	5.85	Cytotoxicity against human MCF7 cells after 3 days by SRB assay	19317452
Cyclin-dependent kinase 2	IC50	=	1900.0	nM	5.72	Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibil...	19317452
Cyclin-dependent kinase 1/cyclin B1	IC50	=	9500.0	nM	5.02	Inhibition of CDK1/Cyclin B1 assessed as inhibition of retinoblastoma susceptibi...	19317452

PubMed	DOI	Target Context	# Activities
19317452	10.1021/jm801026e	MCF7	1
19317452	10.1021/jm801026e	HCT-116	1
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

Data from ChEMBL 36 via Core Engine