Compound Detail
CHEMBL3956664
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CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2OCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL3956664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPLDQWWNHPHRIL-DZLQXDJLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
594.8
MW (Da)
8.53
ALogP
5
HBA
1
HBD
97.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of recombinant human GST-tagged SIRT1 overexpressed in Escherichia co... | 27153347 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of recombinant human GST-tagged SIRT2 overexpressed in Escherichia co... | 27153347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27669815 | 10.1021/acs.jmedchem.6b01182 | NAD-dependent protein deacetylase sirtuin-1 | 5 |
| 27153347 | 10.1016/j.ejmech.2016.04.063 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 27153347 | 10.1016/j.ejmech.2016.04.063 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine