Compound Detail
CHEMBL5594582
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CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCC[N+](CC)(CC)Cc1ccccc1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL5594582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJEFVPPOGSLGLK-LMDYQTDMSA-N |
| Parent Compound | CHEMBL6068792 |
| Active Moiety | CHEMBL6068792 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
724.1
MW (Da)
10.02
ALogP
4
HBA
3
HBD
79.5
PSA (Ų)
0.04
QED
2
Ro5 Violations
30
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac... | 39191393 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac... | 39191393 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac... | 39191393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39191393 | 10.1021/acs.jmedchem.4c01053 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 39191393 | 10.1021/acs.jmedchem.4c01053 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 39191393 | 10.1021/acs.jmedchem.4c01053 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine