Compound Detail
CHEMBL2022044
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Basic Information
| ChEMBL ID | CHEMBL2022044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXWVBFKCXKOMOU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
7.66
ALogP
5
HBA
1
HBD
47.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.98 | 6.98 | 105.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.73 | 6.73 | 186.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 105.0 | nM | 6.98 | Inhibition of electric eel AChE using acetylcholine as substrate by Ellman's met... | 22472046 |
| Cholinesterase | IC50 | = | 186.0 | nM | 6.73 | Inhibition of equine serum BuChE using butyrylcholine as substrate by Ellman's m... | 22472046 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22472046 | 10.1016/j.bmc.2012.02.059 | Unchecked | 2 |
| 22472046 | 10.1016/j.bmc.2012.02.059 | Acetylcholinesterase | 1 |
| 22472046 | 10.1016/j.bmc.2012.02.059 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine