Compound Detail
CHEMBL1761997
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Basic Information
| ChEMBL ID | CHEMBL1761997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIYYHOZAYWRBEN-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1789310 |
| Active Moiety | CHEMBL1789310 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
3.28
ALogP
1
HBA
0
HBD
17.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of human erythrocyte recombinant AChE by modified Ellman's method | 21397501 |
| Cholinesterase | IC50 | = | 48000.0 | nM | 4.32 | Inhibition of human plasmatic BChE by modified Ellman's method | 21397501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21397501 | 10.1016/j.bmcl.2011.02.047 | Acetylcholinesterase | 1 |
| 21397501 | 10.1016/j.bmcl.2011.02.047 | Cholinesterase | 1 |
| 21397501 | 10.1016/j.bmcl.2011.02.047 | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine