Compound Detail
CHEMBL396247
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Basic Information
| ChEMBL ID | CHEMBL396247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFAABMDLNHZKGL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
4.47
ALogP
6
HBA
1
HBD
72.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.31
Ki 1 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 7.98 | 7.98 | 10.5 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.31 | 7.31 | 49.3 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.46 | 4.46 | 35100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 10.5 | nM | 7.98 | Inhibition of recombinant human AChE assessed as hydrolysis of acetylthiocholine... | 27494166 |
| Acetylcholinesterase | IC50 | = | 49.3 | nM | 7.31 | Inhibition of human recombinant AChE | 17655212 |
| Cholinesterase | IC50 | = | 35100.0 | nM | 4.46 | Inhibition of human recombinant BChE | 17655212 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17655212 | 10.1021/jm070100g | Acetylcholinesterase | 2 |
| 17655212 | 10.1021/jm070100g | Cholinesterase | 1 |
| 27494166 | 10.1016/j.ejmech.2016.07.057 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine