Compound Detail
CHEMBL4517722
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Basic Information
| ChEMBL ID | CHEMBL4517722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGLCEYKATBCYGF-MTDXEUNCSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
6.44
ALogP
3
HBA
0
HBD
34.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | Ki | 6.19 | 5.86 | 643.0 | 2 |
| Acetylcholinesterase CHEMBL4078 | Ki | 4.64 | 4.525 | 23000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 643.0 | nM | 6.19 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-su... | 31376562 |
| Cholinesterase | Ki | = | 2925.0 | nM | 5.53 | Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-in... | 31376562 |
| Acetylcholinesterase | Ki | = | 23000.0 | nM | 4.64 | Inhibition of electric eel AChE assessed as dissociation constant for enzyme-sub... | 31376562 |
| Acetylcholinesterase | Ki | = | 39000.0 | nM | 4.41 | 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 | 2 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | Cholinesterase | 2 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | A549 | 1 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | HBL-100 | 1 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | HeLa | 1 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | SW1573 | 1 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | T47D | 1 |
| 31376562 | 10.1016/j.ejmech.2019.07.053 | WiDr | 1 |
Data from ChEMBL 36 via Core Engine