Compound Detail
CHEMBL225689
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 | CHEMBL225689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZZPVHYTBRRMNM-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1179955 |
| Active Moiety | CHEMBL1179955 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
298.5
MW (Da)
4.08
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human erythrocyte AChE after 5 mins by Ellman's method | 20138518 |
| Cholinesterase | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human plasma BChE after 5 mins by Ellman's method | 20138518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17383187 | 10.1016/j.bmc.2007.03.018 | Cryptococcus neoformans | 1 |
| 17383187 | 10.1016/j.bmc.2007.03.018 | Candida albicans | 1 |
| 17383187 | 10.1016/j.bmc.2007.03.018 | ADMET | 1 |
| 20138518 | 10.1016/j.bmcl.2010.01.034 | Acetylcholinesterase | 1 |
| 20138518 | 10.1016/j.bmcl.2010.01.034 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine