Compound Detail
CHEMBL2022933
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Basic Information
| ChEMBL ID | CHEMBL2022933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMPJDGQUUIZMGJ-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
1.68
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.6
Ki 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate afte... | 22503231 |
| Acetylcholinesterase | Ki | = | 65.0 | nM | 7.19 | Non-competitive inhibition of electric eel AChE using acetylthiocholine as subst... | 22503231 |
| Acetylcholinesterase | IC50 | = | 650.0 | nM | 6.19 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 22503231 |
| Butyrylcholinesterase | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate aft... | 22503231 |
| Cholinesterase | IC50 | = | 82000.0 | nM | 4.09 | Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate by ... | 22503231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Acetylcholinesterase | 4 |
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Unchecked | 4 |
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Butyrylcholinesterase | 1 |
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Amine oxidase [flavin-containing] A | 1 |
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Amine oxidase [flavin-containing] B | 1 |
| 22503231 | 10.1016/j.ejmech.2012.03.022 | Cholinesterase | 1 |
| - | 10.6019/CHEMBL4513135 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513135 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513135 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513135 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513135 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513135 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513135 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine