Compound Detail
CHEMBL2203544
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Basic Information
| ChEMBL ID | CHEMBL2203544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVNLODZNYSUPTH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
402.9
MW (Da)
2.84
ALogP
5
HBA
2
HBD
76.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461 | IC50 | 4.33 | 4.33 | 46400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous ... | 24900427 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous ... | 24900427 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | IC50 | = | 12400.0 | nM | 4.91 | Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluoresce... | 24900427 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial | IC50 | = | 46400.0 | nM | 4.33 | Inhibition of recombinant SIRT3 using ZMAL substrate after 4 hrs by homogeneous ... | 24900427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900427 | 10.1021/ml3002709 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 24900427 | 10.1021/ml3002709 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 1 |
| 24900427 | 10.1021/ml3002709 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 24900427 | 10.1021/ml3002709 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine