Compound Detail
CHEMBL3290218
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Basic Information
| ChEMBL ID | CHEMBL3290218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMHMLPREGQGSSE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
385.5
MW (Da)
4.94
ALogP
5
HBA
0
HBD
47.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.57 | 4.57 | 26850.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 4.31 | 4.31 | 49120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 26850.0 | nM | 4.57 | Inhibition of human recombinant C-terminal His-tagged SIRT2 (13 to 319 amino aci... | 24992072 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 49120.0 | nM | 4.31 | 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 |
| 24992072 | 10.1016/j.ejmech.2014.06.060 | HCT-116 | 1 |
| 24992072 | 10.1016/j.ejmech.2014.06.060 | MDA-MB-468 | 1 |
| 24992072 | 10.1016/j.ejmech.2014.06.060 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine