Compound Detail

CHEMBL325453

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COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN(C)C)cccc2-3)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL325453
Phase	Preclinical
Structure Type	MOL
InChI Key	VWMKXSIQIRRBPL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.4

MW (Da)

2.96

ALogP

HBA

HBD

99.3

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.5	7.5	32.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	7.08	7.08	84.0	1
HCT-116 CHEMBL394	IC50	6.89	6.89	130.0	1
AG1523 CHEMBL614268	IC50	5.81	5.81	1550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	32.0	nM	7.5	Binding affinity for Cyclin-dependent kinase 4-cyclin E	14698155
Cyclin-dependent kinase 4/cyclin D1	IC50	=	84.0	nM	7.08	Binding affinity for Cyclin-dependent kinase 4-cyclin D1	14698155
HCT-116	IC50	=	130.0	nM	6.89	Inhibition of HCT116 cellular proliferation	14698155
AG1523	IC50	=	1550.0	nM	5.81	Inhibition of proliferation AG1523 (human fibroblast) cell line.	14698155

PubMed	DOI	Target Context	# Activities
14698155	10.1016/j.bmcl.2003.11.008	HCT-116	2
14698155	10.1016/j.bmcl.2003.11.008	Cyclin-dependent kinase 4/cyclin D1	1
14698155	10.1016/j.bmcl.2003.11.008	Unchecked	1
14698155	10.1016/j.bmcl.2003.11.008	AG1523	1

Data from ChEMBL 36 via Core Engine