Compound Detail
CHEMBL4083174
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Basic Information
| ChEMBL ID | CHEMBL4083174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIHBFWGGJXFNKH-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
473.0
MW (Da)
7.31
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas.
IC50 1 meas. best 6.1
Kd 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | Kd | 5.14 | 5.14 | 7310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of acetylcholinesterase isolated from human red blood cells using ace... | 28064079 |
| Acetylcholinesterase | Kd | = | 7310.0 | nM | 5.14 | Displacement of propidium iodide from electric eel AChE by spectrofluorometric m... | 28064079 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28064079 | 10.1016/j.ejmech.2016.12.048 | Acetylcholinesterase | 2 |
| 28064079 | 10.1016/j.ejmech.2016.12.048 | No relevant target | 1 |
| 28064079 | 10.1016/j.ejmech.2016.12.048 | Amyloid-beta precursor protein | 1 |
| 28064079 | 10.1016/j.ejmech.2016.12.048 | Cholinesterase | 1 |
| 28064079 | 10.1016/j.ejmech.2016.12.048 | Unchecked | 1 |
| 28064079 | 10.1016/j.ejmech.2016.12.048 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine