Compound Detail
CHEMBL4550977
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Basic Information
| ChEMBL ID | CHEMBL4550977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FASSBLFMDOWSAD-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
7.93
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | Ki | 8.96 | 8.31 | 1.1 | 2 |
| Acetylcholinesterase CHEMBL4078 | Ki | 6.21 | 6.005 | 610.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 1.1 | nM | 8.96 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-su... | 31376562 |
| Cholinesterase | Ki | = | 22.0 | nM | 7.66 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-in... | 31376562 |
| Acetylcholinesterase | Ki | = | 610.0 | nM | 6.21 | Inhibition of electric eel AChE assessed as dissociation constant for enzyme-sub... | 31376562 |
| Acetylcholinesterase | Ki | = | 1600.0 | nM | 5.8 | Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inh... | 31376562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Acetylcholinesterase | 3 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Cholinesterase | 2 |
Data from ChEMBL 36 via Core Engine