Compound Detail
CHEMBL5591891
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O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
Basic Information
| ChEMBL ID | CHEMBL5591891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTBFFDIRVSEDTJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
503.5
MW (Da)
2.85
ALogP
10
HBA
2
HBD
165.0
PSA (Ų)
0.17
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein lipoamidase sirtuin-4, mitochondrial CHEMBL2163185 | IC50 | 4.8 | 4.8 | 16000.0 | 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 | = | 16000.0 | nM | 4.8 | 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 | 8 |
| 38253001 | 10.1021/acs.jmedchem.3c01496 | 3T3-L1 | 2 |
| 38253001 | 10.1021/acs.jmedchem.3c01496 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 1 |
| 38253001 | 10.1021/acs.jmedchem.3c01496 | NAD-dependent protein deacylase sirtuin-6 | 1 |
| 38253001 | 10.1021/acs.jmedchem.3c01496 | C2C12 | 1 |
| 38253001 | 10.1021/acs.jmedchem.3c01496 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 38253001 | 10.1021/acs.jmedchem.3c01496 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 38253001 | 10.1021/acs.jmedchem.3c01496 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine