Compound Detail

CHEMBL3233201

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Nc1nc2nc(SCC(=O)c3ccccc3)[nH]c2c(=O)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3233201
Phase	Preclinical
Structure Type	MOL
InChI Key	NKOHKWPHYBOMJX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

301.3

MW (Da)

1.20

ALogP

HBA

HBD

117.5

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 4 meas. best 5.85

IC50 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase CHEMBL3559681	Kd	5.85	5.42	1400.0	2
Dihydropteroate synthase CHEMBL2364668	Kd	5.41	5.41	3900.0	1
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase CHEMBL3217379	Kd	5.01	5.01	9700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase	Kd	=	1400.0	nM	5.85	Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon re...	25357262
Dihydropteroate synthase	Kd	=	3900.0	nM	5.41	Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis	25357262
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase	Kd	=	9700.0	nM	5.01	Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia co...	24613625
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase	Kd	=	10300.0	nM	4.99	Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon re...	25357262

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

Data from ChEMBL 36 via Core Engine