Compound Detail
CHEMBL3290210
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Basic Information
| ChEMBL ID | CHEMBL3290210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHBCTKZIFNCBIM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.96
ALogP
6
HBA
0
HBD
67.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.28 | 4.28 | 52780.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 4.22 | 4.22 | 60310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 52780.0 | nM | 4.28 | Inhibition of human recombinant C-terminal His-tagged SIRT2 (13 to 319 amino aci... | 24992072 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 60310.0 | nM | 4.22 | Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741 amino ac... | 24992072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24992072 | 10.1016/j.ejmech.2014.06.060 | NAD-dependent protein deacetylase sirtuin-1 | 2 |
| 24992072 | 10.1016/j.ejmech.2014.06.060 | NAD-dependent protein deacetylase sirtuin-2 | 2 |
| 24992072 | 10.1016/j.ejmech.2014.06.060 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine