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Compound Detail

CHEMBL3233202

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N#Cc1ccc(CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233202
Phase Preclinical
Structure Type MOL
InChI Key GWZOSZRSFBULCC-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
1.39
ALogP
6
HBA
3
HBD
124.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N6OS
MW 298.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.47

Activity Summary

Kd 4 meas. best 6.18
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase
CHEMBL3559681
 Kd 6.18 5.57 660.0 2
Dihydropteroate synthase
CHEMBL2364668
 Kd 4.91 4.91 12300.0 1
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
CHEMBL3217379
 Kd 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase Kd = 660.0 nM 6.18 Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon re... 25357262
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase Kd = 11100.0 nM 4.96 Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon re... 25357262
Dihydropteroate synthase Kd = 12300.0 nM 4.91 Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis 25357262
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Kd = 29000.0 nM 4.54 Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia co... 24613625

Literature References

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
27094768 10.1021/acs.jmedchem.6b00002 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase 2
25357262 10.1021/jm501417f Dihydropteroate synthase 1

Data from ChEMBL 36 via Core Engine