Compound Detail
CHEMBL3356529
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Basic Information
| ChEMBL ID | CHEMBL3356529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWBMWBOHEJZYOV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
4.48
ALogP
6
HBA
2
HBD
80.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 6.2 | 6.2 | 635.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.21 | 5.21 | 6150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 635.0 | nM | 6.2 | Inhibition of human plasmatic BChE after 5 mins by Ellman method | 25259726 |
| Acetylcholinesterase | IC50 | = | 6150.0 | nM | 5.21 | Inhibition of human recombinant AChE after 5 mins by Ellman method | 25259726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25259726 | 10.1021/jm5010804 | ADMET | 2 |
| 25259726 | 10.1021/jm5010804 | Acetylcholinesterase | 1 |
| 25259726 | 10.1021/jm5010804 | Cholinesterase | 1 |
| 25259726 | 10.1021/jm5010804 | Cholinesterases; ACHE & BCHE | 1 |
| 25259726 | 10.1021/jm5010804 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine