Compound Detail
CHEMBL115835
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Basic Information
| ChEMBL ID | CHEMBL115835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPOTWSUIDKEOHK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
6.55
ALogP
4
HBA
0
HBD
59.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.57 | 6.57 | 268.8 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 6.57 | 6.57 | 270.6 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.56 | 6.56 | 276.8 | 1 |
| Type-1 angiotensin II receptor B CHEMBL263 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 270.6 | nM | 6.57 | Inhibition of Wistar rat brain AChE by Ellman colorimetric assay | 17888667 |
| Acetylcholinesterase | IC50 | = | 268.8 | nM | 6.57 | Inhibition of human serum AChE by Ellman colorimetric assay | 17888667 |
| Acetylcholinesterase | IC50 | = | 276.8 | nM | 6.56 | Inhibition of electric eel AChE by Ellman colorimetric assay | 17888667 |
| Type-1 angiotensin II receptor B | IC50 | = | 3200.0 | nM | 5.5 | Binding affinity for Angiotensin II receptor, type 1 measured by ability to disp... | 8230127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17888667 | 10.1016/j.bmc.2007.07.014 | Acetylcholinesterase | 3 |
| 8230127 | 10.1021/jm00074a018 | Type-1 angiotensin II receptor B | 1 |
| 8230127 | 10.1021/jm00074a018 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine