Compound Detail
CHEMBL5594752
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O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
Basic Information
| ChEMBL ID | CHEMBL5594752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USCAPEHXOALVCU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
3.40
ALogP
11
HBA
2
HBD
191.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein lipoamidase sirtuin-4, mitochondrial CHEMBL2163185 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein lipoamidase sirtuin-4, mitochondrial | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of N-terminal His-tagged recombinant human Sirt4 (25 to 314 residues)... | 38253001 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38253001 | 10.1021/acs.jmedchem.3c01496 | NAD-dependent protein lipoamidase sirtuin-4, mitochondrial | 2 |
Data from ChEMBL 36 via Core Engine