Compound Detail
CHEMBL1782730
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Basic Information
| ChEMBL ID | CHEMBL1782730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMZUZRPGDRFFGQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL376514 |
| Active Moiety | CHEMBL376514 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
326.5
MW (Da)
4.55
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.47 | 5.47 | 3370.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 840.0 | nM | 6.08 | Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate a... | 21459491 |
| Acetylcholinesterase | IC50 | = | 3370.0 | nM | 5.47 | Inhibition of human erythrocytes BChE | 21459491 |
| Acetylcholinesterase | IC50 | = | 3370.0 | nM | 5.47 | Inhibition of human plasma BChE | 21459491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21459491 | 10.1016/j.ejmech.2011.02.071 | Acetylcholinesterase | 5 |
| 21459491 | 10.1016/j.ejmech.2011.02.071 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine