Compound Detail
CHEMBL563713
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Basic Information
| ChEMBL ID | CHEMBL563713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLDPPUDRNUFTFI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1197243 |
| Active Moiety | CHEMBL1197243 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
4.20
ALogP
3
HBA
1
HBD
59.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Ki 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.21 | 5.21 | 6240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of electric eel AChE by Ellman's method | 19243862 |
| Acetylcholinesterase | Ki | = | 110.0 | nM | 6.96 | Inhibition of electric eel AChE by LB plot | 19243862 |
| Cholinesterase | IC50 | = | 6240.0 | nM | 5.21 | Inhibition of equine serum BuChE by Ellman's method | 19243862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19243862 | 10.1016/j.ejmech.2009.01.021 | Acetylcholinesterase | 2 |
| 19243862 | 10.1016/j.ejmech.2009.01.021 | Unchecked | 1 |
| 19243862 | 10.1016/j.ejmech.2009.01.021 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine