Compound Detail
CHEMBL4277332
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 | CHEMBL4277332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJLKMCMOKOTMJV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
3.24
ALogP
6
HBA
3
HBD
103.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 4.02 | 4.02 | 95100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 580.0 | nM | 6.24 | Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... | 30025348 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 95100.0 | nM | 4.02 | Inhibition of human 5-lipoxygenase using arachidonic acid as substrate pretreate... | 30025348 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30025348 | 10.1016/j.ejmech.2018.07.026 | No relevant target | 2 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Cholinesterase | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Acetylcholinesterase | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Unchecked | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Amine oxidase [flavin-containing] A | 1 |
| 30025348 | 10.1016/j.ejmech.2018.07.026 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine