Compound Detail
CHEMBL225021
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 | CHEMBL225021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIIKLWSNLFQLLL-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
503.1
MW (Da)
6.97
ALogP
3
HBA
3
HBD
69.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.89
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.89 | 8.37 | 0.1 | 3 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.13 | nM | 9.89 | Inhibition of human brain AchE | 16279781 |
| Acetylcholinesterase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of AchE in bovine erythrocytes | 16279781 |
| Acetylcholinesterase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of AChE | 20053484 |
| Cholinesterase | IC50 | = | 3.2 | nM | 8.49 | Inhibition of human serum BChE | 16279781 |
| Acetylcholinesterase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human AChE-induced beta amyloid peptide(1-40) aggregation by thiof... | 16279781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16279781 | 10.1021/jm0503289 | Acetylcholinesterase | 6 |
| 16279781 | 10.1021/jm0503289 | Cholinesterase | 1 |
| 16279781 | 10.1021/jm0503289 | Unchecked | 1 |
| 16279781 | 10.1021/jm0503289 | Cholinesterases; ACHE & BCHE | 1 |
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine