Compound Detail

CHEMBL117593

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN(C)NC(=O)Nc1cccc2c1C(=O)c1c(-c3cccs3)n[nH]c1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL117593
Phase	Preclinical
Structure Type	MOL
InChI Key	CNTHYULFGNYUTP-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 7.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.44	7.44	36.0	1
HCT-116 CHEMBL394	IC50	7.12	7.12	75.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.47	6.47	340.0	1
AG1523 CHEMBL614268	IC50	6.04	6.04	905.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	36.0	nM	7.44	Binding affinity for Cyclin-dependent kinase 4-cyclin E	14698155
HCT-116	IC50	=	75.0	nM	7.12	Inhibition of HCT116 cellular proliferation	14698155
Cyclin-dependent kinase 4/cyclin D1	IC50	=	340.0	nM	6.47	Binding affinity for Cyclin-dependent kinase 4-cyclin D1	14698155
AG1523	IC50	=	905.0	nM	6.04	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