Compound Detail
CHEMBL4084610
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Basic Information
| ChEMBL ID | CHEMBL4084610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJUZLPXFDYIKCK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
521.7
MW (Da)
6.30
ALogP
5
HBA
2
HBD
70.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate | 28371641 |
| Acetylcholinesterase | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of fetal bovine serum AChE using acetylthiocholine iodide as substrat... | 28371641 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28371641 | 10.1016/j.ejmech.2017.03.062 | Cholinesterase | 1 |
| 28371641 | 10.1016/j.ejmech.2017.03.062 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine