Compound Detail
CHEMBL2177699
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CCOC(=O)CCC1CNc2cccc(OC(=O)N(C)CC)c21.O=C(O)CC(O)(CC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2177699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQCHUGQYUQVCDJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2220515 |
| Active Moiety | CHEMBL2220515 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
320.4
MW (Da)
2.99
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 4.4 | 4.4 | 40200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | IC50 | = | 560.0 | nM | 6.25 | Inhibition of equine BuChE after 120 mins by Ellman's method | 23151013 |
| Acetylcholinesterase | IC50 | = | 40200.0 | nM | 4.4 | Inhibition of bovine AChE after 120 mins by Ellman's method | 23151013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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