Compound Detail
CHEMBL521807
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H](N)CCCCN)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL521807 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KQUAXJTZGNPCTK-TUFLPTIASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
0.89
ALogP
8
HBA
7
HBD
188.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.3 | 4.3 | 49800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of subst... | 19296597 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 49800.0 | nM | 4.3 | Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of subst... | 19296597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19296597 | 10.1021/jm801401k | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 19296597 | 10.1021/jm801401k | NAD-dependent protein deacetylase sirtuin-2 | 1 |
Data from ChEMBL 36 via Core Engine