Compound Detail

CHEMBL3233212

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CC(Sc1nc2nc(N)[nH]c(=O)c2[nH]1)C(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3233212
Phase	Preclinical
Structure Type	MOL
InChI Key	WMRNTHKIMJOGCD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.4

MW (Da)

1.59

ALogP

HBA

HBD

117.5

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 3 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase CHEMBL3559681	Kd	5.72	5.42	1900.0	2
Dihydropteroate synthase CHEMBL2364668	Kd	5.09	5.09	8200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase	Kd	=	1900.0	nM	5.72	Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon re...	25357262
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase	Kd	=	7500.0	nM	5.12	Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon re...	25357262
Dihydropteroate synthase	Kd	=	8200.0	nM	5.09	Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis	25357262

PubMed	DOI	Target Context	# Activities
25357262	10.1021/jm501417f	2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase	2
24613625	10.1016/j.bmc.2014.02.022	2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase	1
25357262	10.1021/jm501417f	Dihydropteroate synthase	1

Data from ChEMBL 36 via Core Engine