Compound Detail
CHEMBL4159281
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Basic Information
| ChEMBL ID | CHEMBL4159281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVQIUXZAWIOQHC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
7.93
ALogP
4
HBA
2
HBD
62.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.83 | 4.83 | 14930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 870.0 | nM | 6.06 | Inhibition of electric eel AChE using acetylthiocholine as substrate preincubate... | 29126732 |
| Cholinesterase | IC50 | = | 14930.0 | nM | 4.83 | Inhibition of BChE (unknown origin) using thiocholine as substrate preincubated ... | 29126732 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29126732 | 10.1016/j.ejmech.2017.10.019 | Acetylcholinesterase | 2 |
| 29126732 | 10.1016/j.ejmech.2017.10.019 | Unchecked | 1 |
| 29126732 | 10.1016/j.ejmech.2017.10.019 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine