Compound Detail
CHEMBL3322160
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Basic Information
| ChEMBL ID | CHEMBL3322160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZAHEPIMJGOXMA-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
4.48
ALogP
6
HBA
3
HBD
104.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.81
Ki 2 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 8.39 | 8.01 | 4.1 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.81 | 7.81 | 15.4 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.48 | 6.48 | 328.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 4.1 | nM | 8.39 | Inhibition of human recombinant AChE assessed as dissociation constant for enzym... | 25089370 |
| Acetylcholinesterase | IC50 | = | 15.4 | nM | 7.81 | Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthioc... | 25089370 |
| Acetylcholinesterase | Ki | = | 23.4 | nM | 7.63 | Inhibition of human recombinant AChE assessed as dissociation constant for enzym... | 25089370 |
| Cholinesterase | IC50 | = | 328.0 | nM | 6.48 | 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 | 5 |
| 25089370 | 10.1021/jm5008648 | Cholinesterase | 1 |
| 25089370 | 10.1021/jm5008648 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine