Compound Detail
CHEMBL1782742
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Basic Information
| ChEMBL ID | CHEMBL1782742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNSCYIBQQMVLBX-AVRWGWEMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
470.1
MW (Da)
6.46
ALogP
5
HBA
1
HBD
37.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 340.0 | nM | 6.47 | Inhibition of Equine serum BChE using butyrylthiocholine iodide as a substrate a... | 21459491 |
| Acetylcholinesterase | IC50 | = | 840.0 | nM | 6.08 | Inhibition of bovine erythrocyte AChE using acetylthiocholine iodide as a substr... | 21459491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21459491 | 10.1016/j.ejmech.2011.02.071 | Acetylcholinesterase | 1 |
| 21459491 | 10.1016/j.ejmech.2011.02.071 | Cholinesterase | 1 |
| 21459491 | 10.1016/j.ejmech.2011.02.071 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine