Compound Detail
CHEMBL523351
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O=[N+]([O-])c1ccc(Nc2cc(Nc3cccc(O)c3)c3nonc3c2[N+](=O)[O-])c(O)c1
Basic Information
| ChEMBL ID | CHEMBL523351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFBWRVRWOWDQHQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
424.3
MW (Da)
3.94
ALogP
11
HBA
4
HBD
189.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP phosphoribosyltransferase CHEMBL6086 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP phosphoribosyltransferase | IC50 | = | 11900.0 | nM | 4.92 | Inhibition of Mycobacterium tuberculosis HisG assessed as phosphoribosyl ATP pro... | 18778048 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18778048 | 10.1021/jm800328v | Mycolicibacterium smegmatis | 3 |
| 18778048 | 10.1021/jm800328v | ATP phosphoribosyltransferase | 2 |
Data from ChEMBL 36 via Core Engine