Compound Detail
CHEMBL199861
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Basic Information
| ChEMBL ID | CHEMBL199861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKFJZGFHHCYXOR-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
5.93
ALogP
3
HBA
3
HBD
69.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
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 |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4768 | IC50 | 9.0 | 8.7 | 1.0 | 2 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of bovine erythrocyte AchE using acetylthiocholine as substrate by El... | 27876467 |
| Acetylcholinesterase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of AchE from bovine erythrocytes | 16420031 |
| Butyrylcholinesterase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of BuChE from horse serum | 16420031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27876467 | 10.1016/j.ejmech.2016.10.060 | Acetylcholinesterase | 4 |
| 30744931 | 10.1016/j.bmc.2019.01.025 | Acetylcholinesterase | 2 |
| 16420031 | 10.1021/jm050746d | Acetylcholinesterase | 1 |
| 16420031 | 10.1021/jm050746d | Butyrylcholinesterase | 1 |
| 16420031 | 10.1021/jm050746d | ADMET | 1 |
Data from ChEMBL 36 via Core Engine