Compound Detail
CHEMBL5188575
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CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5188575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJWUYUIIQAPSDU-SVBPBHIXSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
638.8
MW (Da)
3.12
ALogP
6
HBA
7
HBD
173.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.43
Ki 1 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| SKM-1 CHEMBL2366085 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| OCI-AML2 CHEMBL2366220 | IC50 | 5.1 | 5.1 | 8000.0 | 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 | = | 37.0 | nM | 7.43 | Binding affinity to SIRT5 (unknown origin) assessed as deglutarylase activity by... | 35802779 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | IC50 | = | 370.0 | nM | 6.43 | Inhibition of SIRT5 deglutarylase activity (unknown origin) | 35802779 |
| SKM-1 | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human SKM-1 cells | 35802779 |
| OCI-AML2 | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human OCI-AML2 cells | 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 | OCI-AML2 | 2 |
| 35802779 | 10.1021/acs.jmedchem.2c00687 | SKM-1 | 2 |
Data from ChEMBL 36 via Core Engine