Compound Detail
CHEMBL244416
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL244416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNZIOQNBQOTGPK-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
1
Known Names
Molecular Properties
429.5
MW (Da)
5.50
ALogP
5
HBA
0
HBD
51.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.75
Ki 1 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 7.98 | 7.98 | 10.5 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.75 | 7.7433 | 18.0 | 3 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 6.62 | 6.62 | 238.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 10.5 | nM | 7.98 | Inhibition of recombinant human AChE assessed as hydrolysis of acetylthiocholine... | 27494166 |
| Acetylcholinesterase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human recombinant AChE by Ellman method | 17998161 |
| Acetylcholinesterase | IC50 | = | 18.3 | nM | 7.74 | Inhibition of human recombinant AChE | 17655212 |
| Acetylcholinesterase | IC50 | = | 18.3 | nM | 7.74 | Inhibition of human acetylcholinesterase using acetylthiocholine iodide as subst... | 27519464 |
| Beta-secretase 1 | IC50 | = | 238.0 | nM | 6.62 | Inhibition of human recombinant BACE1 by spectrofluorimetric method | 17998161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17655212 | 10.1021/jm070100g | Acetylcholinesterase | 2 |
| 17998161 | 10.1016/j.bmcl.2007.09.100 | Beta-secretase 1 | 2 |
| 17655212 | 10.1021/jm070100g | Cholinesterase | 1 |
| 17998161 | 10.1016/j.bmcl.2007.09.100 | Acetylcholinesterase | 1 |
| 27519464 | 10.1016/j.bmc.2016.07.061 | Acetylcholinesterase | 1 |
| 27494166 | 10.1016/j.ejmech.2016.07.057 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine