Compound Detail

CHEMBL117866

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CCOC(=O)c1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN(C)C)cccc2-3)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL117866
Phase	Preclinical
Structure Type	MOL
InChI Key	JRPRSLMUNPTKQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.5

MW (Da)

3.12

ALogP

HBA

HBD

116.4

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.55	7.55	28.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.73	6.73	185.0	1
HCT-116 CHEMBL394	IC50	6.42	6.42	380.0	1
AG1523 CHEMBL614268	IC50	5.55	5.55	2800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	28.0	nM	7.55	Binding affinity for Cyclin-dependent kinase 4-cyclin E	14698155
Cyclin-dependent kinase 4/cyclin D1	IC50	=	185.0	nM	6.73	Binding affinity for Cyclin-dependent kinase 4-cyclin D1	14698155
HCT-116	IC50	=	380.0	nM	6.42	Inhibition of HCT116 cellular proliferation	14698155
AG1523	IC50	=	2800.0	nM	5.55	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