Compound Detail
CHEMBL3343534
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Basic Information
| ChEMBL ID | CHEMBL3343534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SETQPKYYWQWFIA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
4.69
ALogP
4
HBA
2
HBD
94.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 6.31 | 6.31 | 489.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 5.42 | 5.42 | 3820.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461 | IC50 | 4.64 | 4.64 | 22900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 489.0 | nM | 6.31 | Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) c... | 25275824 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 3820.0 | nM | 5.42 | Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) c... | 25275824 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial | IC50 | = | 22900.0 | nM | 4.64 | Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expresse... | 25275824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25275824 | 10.1021/jm500777s | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 25275824 | 10.1021/jm500777s | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 25275824 | 10.1021/jm500777s | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine