Compound Detail
CHEMBL3122149
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Basic Information
| ChEMBL ID | CHEMBL3122149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZHJADLDLNMVKV-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
456.0
MW (Da)
6.26
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Ki 2 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 6.11 | 5.87 | 785.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.1 | 6.1 | 801.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.26 | 5.26 | 5480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 785.0 | nM | 6.11 | Mixed-type inhibition of human recombinant AChE using acetylthiocholine iodide a... | 24389509 |
| Acetylcholinesterase | IC50 | = | 801.0 | nM | 6.1 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 24389509 |
| Acetylcholinesterase | Ki | = | 2340.0 | nM | 5.63 | Mixed-type inhibition of human recombinant AChE using acetylthiocholine iodide a... | 24389509 |
| Acetylcholinesterase | IC50 | = | 5480.0 | nM | 5.26 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 24389509 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24389509 | 10.1016/j.ejmech.2013.12.008 | Acetylcholinesterase | 6 |
| 24389509 | 10.1016/j.ejmech.2013.12.008 | ADMET | 1 |
| 24389509 | 10.1016/j.ejmech.2013.12.008 | Amyloid-beta precursor protein | 1 |
| 24389509 | 10.1016/j.ejmech.2013.12.008 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine