Compound Detail
CHEMBL1081031
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Basic Information
| ChEMBL ID | CHEMBL1081031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRVYFUQBPJZPMS-BDYUSTAISA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
5.09
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.71
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Cholinesterase CHEMBL2528 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Acetylcholinesterase CHEMBL3198 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 22.0 | nM | 7.66 | Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric meth... | 20137941 |
| Acetylcholinesterase | IC50 | = | 22.0 | nM | 7.66 | Inhibition of AChE (unknown origin) | 34923430 |
| Cholinesterase | IC50 | = | 22.0 | nM | 7.66 | Inhibition of BuChE (unknown origin) | 34923430 |
| Acetylcholinesterase | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric meth... | 20137941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20137941 | 10.1016/j.bmcl.2010.01.035 | Acetylcholinesterase | 1 |
| 20137941 | 10.1016/j.bmcl.2010.01.035 | Cholinesterase | 1 |
| 20137941 | 10.1016/j.bmcl.2010.01.035 | Unchecked | 1 |
| 34923430 | 10.1016/j.ejmech.2021.114044 | Acetylcholinesterase | 1 |
| 34923430 | 10.1016/j.ejmech.2021.114044 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine