Compound Detail
CHEMBL504711
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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](CCCCN)NC(=O)[C@H](C)N)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL504711 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | IIESJRORKKINMK-SVXFZJLFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
647.9
MW (Da)
0.39
ALogP
9
HBA
8
HBD
217.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| NAD-dependent protein deacylase sirtuin-6 CHEMBL2163182 | IC50 | 4.33 | 4.33 | 47000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 380.0 | nM | 6.42 | Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of subst... | 19296597 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of subst... | 19296597 |
| NAD-dependent protein deacylase sirtuin-6 | IC50 | = | 47000.0 | nM | 4.33 | Inhibition of human recombinant SIRT6 assessed as 7-amino-4-methylcoumarin label... | 24900419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900419 | 10.1021/ml300139n | NAD-dependent protein deacylase sirtuin-6 | 2 |
| 19296597 | 10.1021/jm801401k | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 19296597 | 10.1021/jm801401k | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 24900419 | 10.1021/ml300139n | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 24900419 | 10.1021/ml300139n | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine