Compound Detail

CHEMBL507167

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N[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL507167
Phase	Preclinical
Structure Type	MOL
InChI Key	UTSGUQQUFYMTLL-MGCOHNPYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.4

MW (Da)

1.94

ALogP

HBA

HBD

112.9

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2 CHEMBL301	IC50	7.42	7.42	38.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	7.42	7.42	38.0	1
HCT-116 CHEMBL394	IC50	6.6	6.6	250.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.36	6.36	440.0	1

Parameter	Value	Units	Species
CL	63.0	mL.min-1.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 2	IC50	=	38.0	nM	7.42	Inhibition of CDK2/Cyclin A by radiometric assay	18656911
CDK2/Cyclin A2	IC50	=	38.0	nM	7.42	Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagge...	30091915
HCT-116	IC50	=	250.0	nM	6.6	Antiproliferative activity against human HCT116 cells assessed as cell viability...	18656911
Cyclin-dependent kinase 1/cyclin B1	IC50	=	440.0	nM	6.36	Inhibition of CDK1/Cyclin B by radiometric assay	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
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