Compound Detail

CHEMBL498659

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Cl.O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL498659
Phase	Preclinical
Structure Type	MOL
InChI Key	QQJDECUYPYXEMX-FVGYRXGTSA-N
Parent Compound	CHEMBL1187319
Active Moiety	CHEMBL1187319

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.3

MW (Da)

1.42

ALogP

HBA

HBD

98.9

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	7.42	7.42	38.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	7.36	7.36	44.0	1
HCT-116 CHEMBL394	IC50	6.89	6.89	130.0	1

Parameter	Value	Units	Species
CL	48.0	mL.min-1.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 1/cyclin B1	IC50	=	38.0	nM	7.42	Inhibition of CDK1/Cyclin B by radiometric assay	18656911
Cyclin-dependent kinase 2	IC50	=	44.0	nM	7.36	Inhibition of CDK2/Cyclin A by radiometric assay	18656911
HCT-116	IC50	=	130.0	nM	6.89	Antiproliferative activity against human HCT116 cells assessed as cell viability...	18656911

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	Cyclin-dependent kinase 1/cyclin B1	1
18656911	10.1021/jm800382h	Mus musculus	1

Data from ChEMBL 36 via Core Engine