Compound Detail

CHEMBL2426573

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CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1nc(N)cc(N)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2426573
Phase	Preclinical
Structure Type	MOL
InChI Key	PWASXBOUTAWHOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.6

MW (Da)

4.17

ALogP

HBA

HBD

129.4

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.85

Ki 2 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Deoxycytidine kinase CHEMBL2447	Ki	9.1	9.1	0.8	2
Deoxycytidine kinase CHEMBL2447	IC50	8.85	8.51	1.4	3

Parameter	Value	Units	Species
AUC	13866666.67	ng.hr.mL-1	Mus musculus
CL	561.0	mL.min-1.g-1	Homo sapiens
Cmax	30000.0	nM	Mus musculus
T1/2	0.5	hr	Mus musculus
T1/2	0.06833	hr	Homo sapiens
Tmax	0.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Deoxycytidine kinase	Ki	=	0.8	nM	9.1	Inhibition of dCK (unknown origin) by steady-state kinetic assay	23947754
Deoxycytidine kinase	Ki	=	0.8	nM	9.1	Apparent inhibition of human dCK by steady-state kinetic assay	25341194
Deoxycytidine kinase	IC50	=	1.4	nM	8.85	Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC upta...	25341194
Deoxycytidine kinase	IC50	=	1.44	nM	8.84	Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of tritiated de...	23947754
Deoxycytidine kinase	IC50	=	14.5	nM	7.84	Apparent inhibition of human dCK assessed as phosphorylation activity by spectro...	25341194

PubMed	DOI	Target Context	# Activities
23947754	10.1021/jm400457y	Mus musculus	6
25341194	10.1021/jm501124j	Deoxycytidine kinase	3
23947754	10.1021/jm400457y	Deoxycytidine kinase	2
25341194	10.1021/jm501124j	Liver microsome	2

Data from ChEMBL 36 via Core Engine