Compound Detail

CHEMBL497306

Enter ChEMBL ID:

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

COc1cccc(F)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL497306
Phase	Preclinical
Structure Type	MOL
InChI Key	NPPBDFFMJNUJRY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.4

MW (Da)

1.29

ALogP

HBA

HBD

108.1

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK2/Cyclin A2 CHEMBL3038469	IC50	7.46	7.46	35.0	1
HCT-116 CHEMBL394	IC50	7.28	7.28	52.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	6.46	6.46	350.0	1

Parameter	Value	Units	Species
AUC	3325.0	ng.hr/g	Mus musculus
CL	38.0	mL.min-1.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK2/Cyclin A2	IC50	=	35.0	nM	7.46	Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagge...	30091915
HCT-116	IC50	=	52.0	nM	7.28	Antiproliferative activity against human HCT116 cells assessed as cell viability...	18656911
Cyclin-dependent kinase 2	IC50	=	350.0	nM	6.46	Inhibition of CDK2/Cyclin A by radiometric assay	18656911

PubMed	DOI	Target Context	# Activities
18656911	10.1021/jm800382h	HCT-116	2
18656911	10.1021/jm800382h	Mus musculus	2
18656911	10.1021/jm800382h	Cyclin-dependent kinase 2	1
18656911	10.1021/jm800382h	Plasma	1
30091915	10.1021/acs.jmedchem.8b00669	Unchecked	1
30091915	10.1021/acs.jmedchem.8b00669	CDK2/Cyclin A2	1

Data from ChEMBL 36 via Core Engine