Compound Detail
CHEMBL2152613
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Basic Information
| ChEMBL ID | CHEMBL2152613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVRUXFPJOVUDCV-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
4.15
ALogP
3
HBA
2
HBD
64.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 6.0 | 5.92 | 1000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incub... | 22642300 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of sirtuin 2 (unknown origin) | 30342425 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 1740.0 | nM | 5.76 | Inhibition of human N-terminal His-tagged SIRT2 expressed in Escherichia coli us... | 31144814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22642300 | 10.1021/jm3002108 | NAD-dependent protein deacetylase sirtuin-2 | 4 |
| 22642300 | 10.1021/jm3002108 | NAD-dependent protein deacetylase sirtuin-1 | 2 |
| 22642300 | 10.1021/jm3002108 | Unchecked | 2 |
| 31144814 | 10.1021/acs.jmedchem.9b00255 | NAD-dependent protein deacetylase sirtuin-2 | 2 |
| 31144814 | 10.1021/acs.jmedchem.9b00255 | NAD-dependent protein deacetylase sirtuin-1 | 2 |
| 30342425 | 10.1016/j.ejmech.2018.10.028 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 22642300 | 10.1021/jm3002108 | Liver microsomes | 1 |
| 22642300 | 10.1021/jm3002108 | Cytochrome P450 2D6 | 1 |
| 22642300 | 10.1021/jm3002108 | Cytochrome P450 3A4 | 1 |
| 22642300 | 10.1021/jm3002108 | Histone deacetylase 11 | 1 |
| 22642300 | 10.1021/jm3002108 | Polyamine deacetylase HDAC10 | 1 |
| 22642300 | 10.1021/jm3002108 | Histone deacetylase 9 | 1 |
| 22642300 | 10.1021/jm3002108 | Histone deacetylase 8 | 1 |
| 22642300 | 10.1021/jm3002108 | Histone deacetylase 7 | 1 |
| 22642300 | 10.1021/jm3002108 | Histone deacetylase 6 | 1 |
| 22642300 | 10.1021/jm3002108 | Histone deacetylase 5 | 1 |
| 22642300 | 10.1021/jm3002108 | Histone deacetylase 4 | 1 |
| 22642300 | 10.1021/jm3002108 | Histone deacetylase 3 | 1 |
| 22642300 | 10.1021/jm3002108 | Histone deacetylase 2 | 1 |
| 22642300 | 10.1021/jm3002108 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine