Compound Detail
CHEMBL3359162
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Basic Information
| ChEMBL ID | CHEMBL3359162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBXBVKPIQPXRBY-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
291.3
MW (Da)
1.66
ALogP
5
HBA
3
HBD
100.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 6.35
IC50 2 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase CHEMBL3559681 | Kd | 6.35 | 5.86 | 450.0 | 2 |
| Unchecked CHEMBL612545 | Kd | 6.35 | 6.35 | 450.0 | 1 |
| Dihydropteroate synthase CHEMBL2364668 | Kd | 5.07 | 5.07 | 8500.0 | 1 |
| 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase CHEMBL3559681 | IC50 | 4.6 | 4.6 | 24880.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.6 | 4.6 | 25000.0 | 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 | = | 450.0 | nM | 6.35 | Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon re... | 25357262 |
| Unchecked | Kd | = | 450.0 | nM | 6.35 | Binding affinity to Salmonella enterica HPPK | 34778775 |
| 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase | Kd | = | 4300.0 | nM | 5.37 | Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon re... | 25357262 |
| Dihydropteroate synthase | Kd | = | 8500.0 | nM | 5.07 | Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis | 25357262 |
| 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase | IC50 | = | 24880.0 | nM | 4.6 | Inhibition of Staphylococcus aureus HPPK after 20 mins by luciferase reporter ge... | 25357262 |
| Unchecked | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of Salmonella enterica HPPK | 34778775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25357262 | 10.1021/jm501417f | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase | 3 |
| 34778775 | 10.1039/D1MD00237F | Unchecked | 2 |
| 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