Compound Detail
CHEMBL4090805
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Basic Information
| ChEMBL ID | CHEMBL4090805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOYMNQRJKZCEKR-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
4.55
ALogP
5
HBA
3
HBD
112.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.29
EC50 1 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | EC50 | 4.85 | 4.85 | 14200.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.29 | 4.29 | 51100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 14200.0 | nM | 4.85 | Myorelaxant activity in aortic rings isolated from Wistar rat assessed as reduct... | 27267004 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 51100.0 | nM | 4.29 | Inhibition of N-terminal His-tagged recombinant human SIRT-2 expressed in Escher... | 28475330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27267004 | 10.1016/j.ejmech.2016.05.042 | Unchecked | 2 |
| 28475330 | 10.1021/acs.jmedchem.7b00533 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 28475330 | 10.1021/acs.jmedchem.7b00533 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 28475330 | 10.1021/acs.jmedchem.7b00533 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 27267004 | 10.1016/j.ejmech.2016.05.042 | Aorta | 1 |
Data from ChEMBL 36 via Core Engine