Compound Detail
CHEMBL295462
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL295462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUHMRCCRDRBMHO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
314.3
MW (Da)
3.08
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human AChE by Ellmans test | 20684567 |
| Acetylcholinesterase | IC50 | = | 130.0 | nM | 6.89 | Compound was evaluated in vitro in rats for the inhibition of brain (striatal) a... | - |
| Cholinesterase | IC50 | = | 190.0 | nM | 6.72 | In vitro inhibition of human serum Butyrylcholinesterase using butyrylthiocholin... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00592-6 | Acetylcholinesterase | 11 |
| - | 10.1016/S0960-894X(96)00592-6 | Mus musculus | 4 |
| - | 10.1016/S0960-894X(96)00592-6 | Cholinesterase | 1 |
| 20684567 | 10.1021/jm100573q | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine