Compound Detail
CHEMBL459510
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O=[N+]([O-])c1ccc2c(/N=N/c3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1
Basic Information
| ChEMBL ID | CHEMBL459510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDHWAXDSTKHEAZ-QURGRASLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
439.4
MW (Da)
4.97
ALogP
8
HBA
3
HBD
162.7
PSA (Ų)
0.17
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase II subunit alpha CHEMBL3629 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| ATP phosphoribosyltransferase CHEMBL6086 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase II subunit alpha | IC50 | = | 400.0 | nM | 6.4 | Inhibition of GST-tagged human recombinant CK2alpha (1 to 335 residues) expresse... | 29759799 |
| ATP phosphoribosyltransferase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Mycobacterium tuberculosis HisG assessed as phosphoribosyl ATP pro... | 18778048 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18778048 | 10.1021/jm800328v | ATP phosphoribosyltransferase | 2 |
| 21459001 | 10.1016/j.bmc.2011.03.012 | Unchecked | 1 |
| 29759799 | 10.1016/j.bmc.2018.05.011 | Casein kinase II subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine