Compound Detail
CHEMBL2177712
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Basic Information
| ChEMBL ID | CHEMBL2177712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRDDIIBXFGMMIR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2220450 |
| Active Moiety | CHEMBL2220450 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
3.79
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.47 | 5.47 | 3410.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 4.42 | 4.42 | 38200.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3410.0 | nM | 5.47 | Antioxidant activity assessed as scavenging of glucose oxidase-generated H2O2 an... | 23151013 |
| Acetylcholinesterase | IC50 | = | 38200.0 | nM | 4.42 | Inhibition of bovine AChE after 120 mins by Ellman's method | 23151013 |
| Butyrylcholinesterase | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of equine BuChE 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