Compound Detail
CHEMBL5172115
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CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5172115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGHUTRIUIYOPNT-NSOVKSMOSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
637.8
MW (Da)
4.36
ALogP
6
HBA
6
HBD
161.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.08
Ki 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | Ki | = | 22.0 | nM | 7.66 | Binding affinity to SIRT5 (unknown origin) assessed as deglutarylase activity by... | 35802779 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | IC50 | = | 830.0 | nM | 6.08 | Inhibition of SIRT5 deglutarylase activity (unknown origin) | 35802779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35802779 | 10.1021/acs.jmedchem.2c00687 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 3 |
Data from ChEMBL 36 via Core Engine