Compound Detail
CHEMBL1834064
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Basic Information
| ChEMBL ID | CHEMBL1834064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWSPYGVSTWEEDZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
2.91
ALogP
5
HBA
1
HBD
61.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 4.86 | 4.86 | 13800.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.48 | 4.48 | 32900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 13800.0 | nM | 4.86 | Inhibition of human AChE by Ellman's assay | 21873056 |
| Cholinesterase | IC50 | = | 32900.0 | nM | 4.48 | Inhibition of equine BuChE by Ellman's method | 21873056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21873056 | 10.1016/j.bmcl.2011.07.091 | Unchecked | 2 |
| 21873056 | 10.1016/j.bmcl.2011.07.091 | Acetylcholinesterase | 2 |
| 21873056 | 10.1016/j.bmcl.2011.07.091 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine