Compound Detail

CHEMBL497477

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O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(F)cccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL497477
Phase	Preclinical
Structure Type	MOL
InChI Key	HPCOUXPDYAOAFD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.8

MW (Da)

1.94

ALogP

HBA

HBD

98.9

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.2

EC50 1 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	7.2	7.2	63.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	6.96	6.96	110.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	6.96	6.96	110.0	1
Unchecked CHEMBL612545	EC50	5.58	5.58	2606.0	1

Parameter	Value	Units	Species
CL	56.0	mL.min-1.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	63.0	nM	7.2	Antiproliferative activity against human HCT116 cells assessed as cell viability...	18656911
Cyclin-dependent kinase 2	IC50	=	110.0	nM	6.96	Inhibition of CDK2/Cyclin A by radiometric assay	18656911
CDK2/Cyclin A2	IC50	=	110.0	nM	6.96	Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagge...	30091915
Unchecked	EC50	=	2606.0	nM	5.58	Protection against cisplatin-induced cell death in neonatal mouse HEI-OC1 cells ...	30091915

PubMed	DOI	Target Context	# Activities
18656911	10.1021/jm800382h	Cyclin-dependent kinase 2	1
18656911	10.1021/jm800382h	HCT-116	1
18656911	10.1021/jm800382h	Mus musculus	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