Compound Detail
CHEMBL254156
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL254156 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBEWVVLMFLTQFE-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
3.75
ALogP
9
HBA
2
HBD
89.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.75
Kd 2 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | EC50 | 5.75 | 5.645 | 1800.0 | 2 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | Kd | 4.79 | 4.79 | 16200.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 45000.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 14000.0 | nM | Mus musculus |
| F | 40.0 | % | Mus musculus |
| T1/2 | 5.0 | hr | Mus musculus |
| T1/2 | 1.867 | hr | Homo sapiens |
| T1/2 | 6.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 | EC50 | = | 1800.0 | nM | 5.75 | Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unk... | 23316803 |
| NAD-dependent protein deacetylase sirtuin-1 | EC50 | = | 2900.0 | nM | 5.54 | Activation of human SIRT1 expressed in Escherichia coli BL21 by mass spectrometr... | 18046409 |
| NAD-dependent protein deacetylase sirtuin-1 | Kd | = | 16200.0 | nM | 4.79 | Binding affinity to human SIRT1 by isothermal titration calorimetry | 18046409 |
| NAD-dependent protein deacetylase sirtuin-1 | Kd | = | 16200.0 | nM | 4.79 | Binding affinity to SIRT1 | 19199480 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18046409 | 10.1038/nature06261 | NAD-dependent protein deacetylase sirtuin-1 | 5 |
| 19199480 | 10.1021/jm8012954 | Mus musculus | 4 |
| 19199480 | 10.1021/jm8012954 | NAD-dependent protein deacetylase sirtuin-1 | 3 |
| 23316803 | 10.1021/jm301032j | NAD-dependent protein deacetylase sirtuin-1 | 3 |
| 19199480 | 10.1021/jm8012954 | No relevant target | 2 |
| 19199480 | 10.1021/jm8012954 | ADMET | 2 |
| 18046409 | 10.1038/nature06261 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 18046409 | 10.1038/nature06261 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine