Compound Detail
CHEMBL2177702
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 | CHEMBL2177702 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFQVQAUXSJJAAH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2220480 |
| Active Moiety | CHEMBL2220480 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
291.4
MW (Da)
1.91
ALogP
4
HBA
2
HBD
84.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.62 | 5.62 | 2390.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 4.21 | 4.21 | 62000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2390.0 | nM | 5.62 | Antioxidant activity assessed as scavenging of glucose oxidase-generated H2O2 an... | 23151013 |
| Butyrylcholinesterase | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of equine BuChE after 120 mins by Ellman's method | 23151013 |
| Acetylcholinesterase | IC50 | = | 62000.0 | nM | 4.21 | Inhibition of bovine AChE after 120 mins by Ellman's method | 23151013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23151013 | 10.1021/jm301411g | H9c2 | 3 |
| 23151013 | 10.1021/jm301411g | Radical scavenging activity | 1 |
| 23151013 | 10.1021/jm301411g | No relevant target | 1 |
| 23151013 | 10.1021/jm301411g | NON-PROTEIN TARGET | 1 |
| 23151013 | 10.1021/jm301411g | Unchecked | 1 |
| 23151013 | 10.1021/jm301411g | Butyrylcholinesterase | 1 |
| 23151013 | 10.1021/jm301411g | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine