Compound Detail
CHEMBL3235783
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Basic Information
| ChEMBL ID | CHEMBL3235783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCXBALSGAMXWST-JXMROGBWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
3.25
ALogP
7
HBA
2
HBD
95.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.42 | 5.42 | 3850.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.9 | 4.9 | 12540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 3850.0 | nM | 5.42 | Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubat... | 24675179 |
| Acetylcholinesterase | IC50 | = | 12540.0 | nM | 4.9 | Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide a... | 24675179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24675179 | 10.1016/j.ejmech.2014.03.015 | Acetylcholinesterase | 1 |
| 24675179 | 10.1016/j.ejmech.2014.03.015 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine