Compound Detail
CHEMBL465764
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
COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=C[C@](C)(CO)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL465764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXIKKOJKOBCLTQ-XYPQWYOHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
2.43
ALogP
10
HBA
3
HBD
144.9
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 790.0 | nM | 6.1 | Inhibition of electric eel AChE by Ellman's method | 9287420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9287420 | 10.1021/np9701236 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine