Compound Detail
CHEMBL2171199
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Basic Information
| ChEMBL ID | CHEMBL2171199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXYUXUYCOVWAHD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
242.2
MW (Da)
1.47
ALogP
5
HBA
0
HBD
65.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 4.93 | 4.93 | 11800.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.65 | 4.65 | 22500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 11800.0 | nM | 4.93 | Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using ... | 22931526 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 22500.0 | nM | 4.65 | Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using ... | 22931526 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22931526 | 10.1021/jm301115r | U-937 | 2 |
| 22931526 | 10.1021/jm301115r | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 22931526 | 10.1021/jm301115r | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine