Compound Detail

CHEMBL116510

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CN(C)NC(=O)Nc1cccc2c1C(=O)c1c(-c3ccsc3)n[nH]c1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL116510
Phase	Preclinical
Structure Type	MOL
InChI Key	QGPBWFYKIZOMKQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.4

MW (Da)

2.95

ALogP

HBA

HBD

90.1

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.62	7.62	24.0	1
HCT-116 CHEMBL394	IC50	7.17	7.17	68.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.97	6.97	107.0	1
AG1523 CHEMBL614268	IC50	6.22	6.22	605.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	24.0	nM	7.62	Binding affinity for Cyclin-dependent kinase 4-cyclin E	14698155
HCT-116	IC50	=	68.0	nM	7.17	Inhibition of HCT116 cellular proliferation	14698155
Cyclin-dependent kinase 4/cyclin D1	IC50	=	107.0	nM	6.97	Binding affinity for Cyclin-dependent kinase 4-cyclin D1	14698155
AG1523	IC50	=	605.0	nM	6.22	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