Compound Detail
CHEMBL54470
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Basic Information
| ChEMBL ID | CHEMBL54470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIGIADNCAWZUAB-QWAKEFERSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
4.42
ALogP
4
HBA
3
HBD
62.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.96 | 6.96 | 110.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1.0 | nM | 9.0 | Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human pla... | 10346939 |
| Cholinesterase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human plasma BChE using s-butyrylthiocholine as substrate preincub... | 31609115 |
| Acetylcholinesterase | IC50 | = | 110.0 | nM | 6.96 | Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human eryt... | 10346939 |
| Acetylcholinesterase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human erythrocyte AChE using acetyl-(beta-methyl)thiocholine as su... | 31609115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10346939 | 10.1021/jm980459s | Acetylcholinesterase | 1 |
| 10346939 | 10.1021/jm980459s | Cholinesterase | 1 |
| 10346939 | 10.1021/jm980459s | Cholinesterases; ACHE & BCHE | 1 |
| 31609115 | 10.1021/acs.jmedchem.9b01012 | Acetylcholinesterase | 1 |
| 31609115 | 10.1021/acs.jmedchem.9b01012 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine