Compound Detail
CHEMBL3276416
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Basic Information
| ChEMBL ID | CHEMBL3276416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKAYRVXAYVOERL-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3306927 |
| Active Moiety | CHEMBL3306927 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
264.4
MW (Da)
4.86
ALogP
0
HBA
0
HBD
3.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | Ki | 6.92 | 6.485 | 120.0 | 2 |
| Acetylcholinesterase CHEMBL4078 | Ki | 6.28 | 6.015 | 530.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | Ki | = | 120.0 | nM | 6.92 | Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acet... | 592327 |
| Acetylcholinesterase | Ki | = | 530.0 | nM | 6.28 | Reversible mixed-type inhibition of electric eel acetylcholinesterase using acet... | 592327 |
| Butyrylcholinesterase | Ki | = | 900.0 | nM | 6.05 | Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acet... | 592327 |
| Acetylcholinesterase | Ki | = | 1800.0 | nM | 5.75 | Reversible mixed-type inhibition of electric eel acetylcholinesterase using acet... | 592327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 592327 | 10.1021/jm00222a016 | Acetylcholinesterase | 2 |
| 592327 | 10.1021/jm00222a016 | Butyrylcholinesterase | 2 |
Data from ChEMBL 36 via Core Engine