Compound Detail

CHEMBL3818744

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COCCSc1nc2c(=O)[nH]c(N)nc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3818744
Phase	Preclinical
Structure Type	MOL
InChI Key	CIYLRAYNZDTKRA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

241.3

MW (Da)

-0.03

ALogP

HBA

HBD

109.7

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 5.56

IC50 1 meas. best 4.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase CHEMBL3559681	Kd	5.56	5.56	2760.0	1
Unchecked CHEMBL612545	IC50	4.6	4.6	25000.0	1
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase CHEMBL3217379	Kd	4.28	4.28	52000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase	Kd	=	2760.0	nM	5.56	Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ...	27094768
Unchecked	IC50	=	25000.0	nM	4.6	Inhibition of rat aortic smooth muscle cell GCH1 expressed in Escherichia coli a...	-
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase	Kd	=	52000.0	nM	4.28	Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia ...	27094768

PubMed	DOI	Target Context	# Activities
27094768	10.1021/acs.jmedchem.6b00002	2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase	1
27094768	10.1021/acs.jmedchem.6b00002	2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase	1

Data from ChEMBL 36 via Core Engine