Compound Detail
CHEMBL4864451
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CC(=O)N[C@H]1CCCCNC(=O)CCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4864451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCNZHQAOMKLKPC-QVYXCMIBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
970.2
MW (Da)
-2.40
ALogP
12
HBA
15
HBD
390.3
PSA (Ų)
0.03
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | IC50 | 5.16 | 5.14 | 7000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of GST-tagged SIRT5 (unknown origin) incubated for 5 mins by HPLC bas... | 35436671 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of SIRT5 (unknown origin) | 34461505 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34461505 | 10.1016/j.ejmech.2021.113803 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 1 |
| 35436671 | 10.1016/j.ejmech.2022.114363 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine