Compound Detail
CHEMBL4208869
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Basic Information
| ChEMBL ID | CHEMBL4208869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSPCNBULOYNLKA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
398.6
MW (Da)
4.01
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.62 | 7.62 | 24.1 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.43 | 7.43 | 37.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 24.1 | nM | 7.62 | Inhibition of human AChE pre-incubated for 6 mins before ATCI substrate addition... | 28923380 |
| Cholinesterase | IC50 | = | 37.2 | nM | 7.43 | Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition... | 28923380 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28923380 | 10.1016/j.ejmech.2017.09.008 | Cholinesterase | 1 |
| 28923380 | 10.1016/j.ejmech.2017.09.008 | Acetylcholinesterase | 1 |
| 28923380 | 10.1016/j.ejmech.2017.09.008 | Cholinesterases; ACHE & BCHE | 1 |
| 28923380 | 10.1016/j.ejmech.2017.09.008 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine