Compound Detail
CHEMBL2332055
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Basic Information
| ChEMBL ID | CHEMBL2332055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSPKBHVNVJWICU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
2.56
ALogP
6
HBA
2
HBD
101.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylatio... | 23570514 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylatio... | 23570514 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial | IC50 | = | 33.0 | nM | 7.48 | Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli ... | 23570514 |
| Cytochrome P450 2C9 | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of CYP2C9 (unknown origin) | 23570514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23570514 | 10.1021/jm400204k | No relevant target | 2 |
| 23570514 | 10.1021/jm400204k | Liver | 1 |
| 23570514 | 10.1021/jm400204k | Liver microsomes | 1 |
| 23570514 | 10.1021/jm400204k | Cytochrome P450 2C9 | 1 |
| 23570514 | 10.1021/jm400204k | Cytochrome P450 3A4 | 1 |
| 23570514 | 10.1021/jm400204k | Cytochrome P450 2D6 | 1 |
| 23570514 | 10.1021/jm400204k | Cytochrome P450 2C19 | 1 |
| 23570514 | 10.1021/jm400204k | Cytochrome P450 1A2 | 1 |
| 23570514 | 10.1021/jm400204k | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23570514 | 10.1021/jm400204k | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 23570514 | 10.1021/jm400204k | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 23570514 | 10.1021/jm400204k | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine