Compound Detail
CHEMBL4173405
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COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(C(F)(F)F)c3)cc1C(C)=O)C2=O.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4173405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRRCVQIBIBJLKL-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4302795 |
| Active Moiety | CHEMBL4302795 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
5.24
ALogP
3
HBA
0
HBD
47.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.51 | 6.51 | 307.5 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.66 | 5.66 | 2170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 307.5 | nM | 6.51 | Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... | 29324339 |
| Cholinesterase | IC50 | = | 2170.0 | nM | 5.66 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... | 29324339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29324339 | 10.1016/j.ejmech.2017.12.084 | Acetylcholinesterase | 2 |
| 29324339 | 10.1016/j.ejmech.2017.12.084 | Cholinesterase | 1 |
| 29324339 | 10.1016/j.ejmech.2017.12.084 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine