Compound Detail
CHEMBL1783195
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Basic Information
| ChEMBL ID | CHEMBL1783195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHCXTXHQPNUEGT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
6.37
ALogP
5
HBA
3
HBD
66.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 8.34 | 8.34 | 4.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 3.41 | nM | 8.47 | Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine ch... | 21497959 |
| Acetylcholinesterase | IC50 | = | 4.55 | nM | 8.34 | Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chlo... | 21497959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21497959 | 10.1016/j.ejmech.2011.03.058 | Acetylcholinesterase | 3 |
| 21497959 | 10.1016/j.ejmech.2011.03.058 | Unchecked | 2 |
| 21497959 | 10.1016/j.ejmech.2011.03.058 | Cholinesterase | 1 |
| 21497959 | 10.1016/j.ejmech.2011.03.058 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine