Compound Detail
CHEMBL4858009
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Basic Information
| ChEMBL ID | CHEMBL4858009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSVFEBWIBYFSSM-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
313.3
MW (Da)
1.85
ALogP
5
HBA
1
HBD
98.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Ki 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | Ki | 6.54 | 6.54 | 285.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli B... | 33876629 |
| NAD-dependent protein deacetylase sirtuin-1 | Ki | = | 285.0 | nM | 6.54 | Uncompetitive inhibition of His6-tagged SIRT1 (unknown origin) expressed in Esch... | 33876629 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 10600.0 | nM | 4.97 | Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escheric... | 33876629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33876629 | 10.1021/acs.jmedchem.1c00017 | NAD-dependent protein deacetylase sirtuin-1 | 9 |
| 33876629 | 10.1021/acs.jmedchem.1c00017 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 33876629 | 10.1021/acs.jmedchem.1c00017 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine