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Compound Detail

CHEMBL3233207

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COc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233207
Phase Preclinical
Structure Type MOL
InChI Key SQNJCPSJSYBCFC-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
1.21
ALogP
7
HBA
3
HBD
126.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13N5O3S
MW 331.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.10

Activity Summary

Kd 4 meas. best 5.96
IC50 1 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase
CHEMBL3559681
 Kd 5.96 5.04 1090.0 2
Dihydropteroate synthase
CHEMBL2364668
 Kd 5.41 5.41 3900.0 1
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
CHEMBL3217379
 Kd 4.84 4.84 14500.0 1
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
CHEMBL3217379
 IC50 4.36 4.36 44000.0 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 = 1090.0 nM 5.96 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 = 14500.0 nM 4.84 Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia co... 24613625
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase IC50 = 44000.0 nM 4.36 Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli usi... 24613625
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase Kd = 76600.0 nM 4.12 Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon re... 25357262

Literature References

PubMed DOI Target Context # Activities
25357262 10.1021/jm501417f 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase 6
24613625 10.1016/j.bmc.2014.02.022 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 3
25357262 10.1021/jm501417f Dihydropteroate synthase 1
27094768 10.1021/acs.jmedchem.6b00002 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase 1

Data from ChEMBL 36 via Core Engine