Compound Detail

CHEMBL347128

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OCCn1cnc2c(O)nc(Nc3ccccc3)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL347128
Phase	Preclinical
Structure Type	MOL
InChI Key	STQPWMSEOLADHB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

271.3

MW (Da)

1.27

ALogP

HBA

HBD

96.1

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidine kinase CHEMBL3415	IC50	5.92	5.79	1200.0	2
Thymidine kinase CHEMBL1795127	IC50	5.54	5.54	2900.0	1
Thymidine kinase CHEMBL1820	IC50	5.36	5.36	4400.0	1

Parameter	Value	Units	Species
T1/2	0.25	hr	Mus musculus
T1/2	0.35	hr	Mus musculus
Vd	3.3	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidine kinase	IC50	=	1200.0	nM	5.92	Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate do...	7837239
Thymidine kinase	IC50	=	2200.0	nM	5.66	Inhibitory concentration against herpes simplex virus type 2 thymidine kinase	15916444
Thymidine kinase	IC50	=	2900.0	nM	5.54	Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate do...	7837239
Thymidine kinase	IC50	=	4400.0	nM	5.36	Inhibitory concentration against herpes simplex virus type 1 thymidine kinase	15916444

PubMed	DOI	Target Context	# Activities
7837239	10.1021/jm00001a010	Mus musculus	5
7837239	10.1021/jm00001a010	Thymidine kinase	2
15916444	10.1021/jm049059x	Thymidine kinase	2

Data from ChEMBL 36 via Core Engine