Compound Detail
CHEMBL5209031
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O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)NCCc1noc(=O)[nH]1)NS(=O)(=O)c1cccc(F)c1
Basic Information
| ChEMBL ID | CHEMBL5209031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMXODWQPYCGCPY-SVBPBHIXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
714.9
MW (Da)
1.90
ALogP
8
HBA
7
HBD
203.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | Ki | 8.15 | 8.15 | 7.0 | 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 | = | 7.0 | nM | 8.15 | Binding affinity to SIRT5 (unknown origin) assessed as deglutarylase activity by... | 35802779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35802779 | 10.1021/acs.jmedchem.2c00687 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 2 |
| 35802779 | 10.1021/acs.jmedchem.2c00687 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine