Compound Detail
CHEMBL205231
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Basic Information
| ChEMBL ID | CHEMBL205231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXTKNVLLWOLCOV-JSGCOSHPSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
1.86
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 8.4 | 8.285 | 4.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 8.4 | 7.985 | 4.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 4.0 | nM | 8.4 | Anticholinesterase activity against human plasma BChE | 16570913 |
| Acetylcholinesterase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human erythrocyte AChE using acetyl-(beta-methyl)thiocholine as su... | 35858523 |
| Cholinesterase | IC50 | = | 6.7 | nM | 8.17 | Inhibition of human plasma BChE using S-butyrylthiocholine as substrate by Ellma... | 35858523 |
| Acetylcholinesterase | IC50 | = | 27.0 | nM | 7.57 | Anticholinesterase activity against human erythrocyte AChE | 16570913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16570913 | 10.1021/jm050578p | Acetylcholinesterase | 1 |
| 16570913 | 10.1021/jm050578p | Cholinesterase | 1 |
| 16570913 | 10.1021/jm050578p | Cholinesterases; ACHE & BCHE | 1 |
| 20684567 | 10.1021/jm100573q | Acetylcholinesterase | 1 |
| 35858523 | 10.1016/j.ejmech.2022.114606 | Cholinesterases; ACHE & BCHE | 1 |
| 35858523 | 10.1016/j.ejmech.2022.114606 | Acetylcholinesterase | 1 |
| 35858523 | 10.1016/j.ejmech.2022.114606 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine