Compound Detail

CHEMBL557599

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Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCC2CCCCC21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL557599
Phase	Preclinical
Structure Type	MOL
InChI Key	VGCPUOLHILBVJJ-UHFFFAOYSA-N
Parent Compound	CHEMBL1196614
Active Moiety	CHEMBL1196614

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.6

MW (Da)

4.71

ALogP

HBA

HBD

79.1

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.89

Ki 2 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidine kinase CHEMBL3415	Ki	8.3	8.3	5.0	1
Thymidine kinase CHEMBL3415	IC50	7.89	7.89	13.0	1
Thymidine kinase CHEMBL1820	Ki	7.52	7.52	30.0	1
Thymidine kinase CHEMBL1820	IC50	6.82	6.82	150.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidine kinase	Ki	=	5.0	nM	8.3	Binding affinity for herpes simplex virus type 2 thymidine kinase	15916444
Thymidine kinase	IC50	=	13.0	nM	7.89	Inhibitory concentration against herpes simplex virus type 2 thymidine kinase	15916444
Thymidine kinase	Ki	=	30.0	nM	7.52	Binding affinity for herpes simplex virus type 1 thymidine kinase	15916444
Thymidine kinase	IC50	=	150.0	nM	6.82	Inhibitory concentration against herpes simplex virus type 1 thymidine kinase	15916444

PubMed	DOI	Target Context	# Activities
15916444	10.1021/jm049059x	Thymidine kinase	4
15916444	10.1021/jm049059x	Mus musculus	4

Data from ChEMBL 36 via Core Engine