Compound Detail
CHEMBL3326704
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Basic Information
| ChEMBL ID | CHEMBL3326704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APOYKHBRRMBQBD-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
5.62
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.79
IC50 1 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | Ki | 7.79 | 7.79 | 16.1 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 7.78 | 7.78 | 16.7 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 4.76 | 4.76 | 17200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | Ki | = | 16.1 | nM | 7.79 | Inhibition of human BChE assessed as acetylthiocholine hydrolysis | 25088549 |
| Acetylcholinesterase | Ki | = | 16.7 | nM | 7.78 | Inhibition of human AChE assessed as acetylthiocholine hydrolysis | 25088549 |
| Beta-secretase 1 | IC50 | = | 17200.0 | nM | 4.76 | Inhibition of beta-secretase (unknown origin) using 150 nM Rhodamine-EVNLDAEFK-q... | 25088549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25088549 | 10.1016/j.bmc.2014.06.057 | Acetylcholinesterase | 1 |
| 25088549 | 10.1016/j.bmc.2014.06.057 | Cholinesterase | 1 |
| 25088549 | 10.1016/j.bmc.2014.06.057 | Cholinesterases; ACHE & BCHE | 1 |
| 25088549 | 10.1016/j.bmc.2014.06.057 | Amyloid-beta precursor protein | 1 |
| 25088549 | 10.1016/j.bmc.2014.06.057 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine