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Compound Detail

CHEMBL178006

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Nc1nc2[nH]c(S)nc2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178006
Phase Preclinical
Structure Type MOL
InChI Key JHEKNTQSGTVPAO-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

183.2
MW (Da)
-0.48
ALogP
5
HBA
4
HBD
100.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H5N5OS
MW 183.20
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -0.57

Activity Summary

Kd 5 meas. best 4.97
IC50 4 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.3 4.96 5000.0 2
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase
CHEMBL3559681
 Kd 4.97 4.9433 10800.0 3
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase
CHEMBL3559681
 IC50 4.39 4.39 41000.0 1
Dihydropteroate synthase
CHEMBL2364668
 Kd 4.12 4.12 76200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of rat aortic smooth muscle cell GCH1 expressed in Escherichia coli a... -
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase Kd = 10800.0 nM 4.97 Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon re... 25357262
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase Kd = 11000.0 nM 4.96 Binding affinity to Staphylococcus aureus HPPK by isothermal calorimetry 25357262
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase Kd = 12600.0 nM 4.9 Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon re... 25357262
Unchecked IC50 = 24000.0 nM 4.62 Inhibition of recombinant rat GCH1 assessed as reduction in 7,8-dihydroneoptrein... -
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase IC50 = 41000.0 nM 4.39 Inhibition of Staphylococcus aureus HPPK after 20 mins by luciferase reporter ge... 25357262
Dihydropteroate synthase Kd = 76200.0 nM 4.12 Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis 25357262

Literature References

PubMed DOI Target Context # Activities
25357262 10.1021/jm501417f 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase 4
19899766 10.1021/jm900861d Dihydropteroate synthase 2
24613625 10.1016/j.bmc.2014.02.022 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 2
11754581 10.1021/jm010186s Ricin 1
25357262 10.1021/jm501417f Dihydropteroate synthase 1
27094768 10.1021/acs.jmedchem.6b00002 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 1

Data from ChEMBL 36 via Core Engine