Compound Detail
CHEMBL3770049
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Basic Information
| ChEMBL ID | CHEMBL3770049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CURCBYFDFLHMLI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
455.0
MW (Da)
5.68
ALogP
6
HBA
1
HBD
67.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 6.75 | 6.75 | 180.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using Z... | 26696402 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of recombinant human His10-tagged Sirt2 (56 to 356 residues) expresse... | 28379698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26696402 | 10.1021/acs.jmedchem.5b01517 | NAD-dependent protein deacetylase sirtuin-2 | 4 |
| 26696402 | 10.1021/acs.jmedchem.5b01517 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 28379698 | 10.1021/acs.jmedchem.6b01872 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 28379698 | 10.1021/acs.jmedchem.6b01872 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 28379698 | 10.1021/acs.jmedchem.6b01872 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine