Compound Detail
CHEMBL3322159
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Basic Information
| ChEMBL ID | CHEMBL3322159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNXFVCTVJXMJED-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
4.09
ALogP
6
HBA
3
HBD
104.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.56 | 6.56 | 277.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.08 | 6.08 | 827.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 277.0 | nM | 6.56 | Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthioc... | 25089370 |
| Cholinesterase | IC50 | = | 827.0 | nM | 6.08 | Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine subst... | 25089370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25089370 | 10.1021/jm5008648 | Acetylcholinesterase | 1 |
| 25089370 | 10.1021/jm5008648 | Cholinesterase | 1 |
| 25089370 | 10.1021/jm5008648 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine