Compound Detail
CHEMBL1783239
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Basic Information
| ChEMBL ID | CHEMBL1783239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGFFJLGDSFNWLQ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
431.6
MW (Da)
6.36
ALogP
4
HBA
3
HBD
57.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 8.21 | 8.055 | 6.2 | 2 |
| Cholinesterase CHEMBL5763 | IC50 | 8.2 | 8.095 | 6.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 6.17 | nM | 8.21 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate pr... | 22944335 |
| Cholinesterase | IC50 | = | 6.25 | nM | 8.2 | Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate ... | 22944335 |
| Cholinesterase | IC50 | = | 10.2 | nM | 7.99 | Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine ch... | 21497959 |
| Acetylcholinesterase | IC50 | = | 12.5 | nM | 7.9 | 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 | 1 |
| 21497959 | 10.1016/j.ejmech.2011.03.058 | Cholinesterase | 1 |
| 21497959 | 10.1016/j.ejmech.2011.03.058 | Unchecked | 1 |
| 21497959 | 10.1016/j.ejmech.2011.03.058 | No relevant target | 1 |
| 22944335 | 10.1016/j.bmc.2012.07.045 | Acetylcholinesterase | 1 |
| 22944335 | 10.1016/j.bmc.2012.07.045 | Cholinesterase | 1 |
| 22944335 | 10.1016/j.bmc.2012.07.045 | Unchecked | 1 |
| 22944335 | 10.1016/j.bmc.2012.07.045 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine