Compound Detail
CHEMBL5556672
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
Basic Information
| ChEMBL ID | CHEMBL5556672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHDDBQCFKUYHIS-HKBQPEDESA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
597.9
MW (Da)
8.41
ALogP
5
HBA
4
HBD
99.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 7.85 | 7.59 | 14.0 | 3 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac... | 39191393 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human Sirt2 deacetylation preincubated for 15 mins followed by H3K... | 38847803 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human Sirt2 defatty-acylation | 38847803 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac... | 39191393 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac... | 39191393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38847803 | 10.1021/acs.jmedchem.4c00229 | NAD-dependent protein deacetylase sirtuin-2 | 2 |
| 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