Compound Detail
CHEMBL3416517
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Basic Information
| ChEMBL ID | CHEMBL3416517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMOHLABVNPEDLD-NDUABGMUSA-N |
| Parent Compound | CHEMBL3546926 |
| Active Moiety | CHEMBL3546926 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
4.64
ALogP
6
HBA
0
HBD
57.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.19 | 5.19 | 6440.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.08 | 4.08 | 83720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 6440.0 | nM | 5.19 | Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholin... | 25969170 |
| Cholinesterase | IC50 | = | 83720.0 | nM | 4.08 | Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiochol... | 25969170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25969170 | 10.1016/j.ejmech.2015.04.055 | Acetylcholinesterase | 1 |
| 25969170 | 10.1016/j.ejmech.2015.04.055 | Cholinesterase | 1 |
| 25969170 | 10.1016/j.ejmech.2015.04.055 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine