Compound Detail
CHEMBL4294875
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 | CHEMBL4294875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJCMQTBTSAJLQN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
231.3
MW (Da)
3.04
ALogP
1
HBA
2
HBD
48.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.64 | 5.64 | 2280.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.34 | 5.34 | 4550.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.69 | 4.69 | 20370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2280.0 | nM | 5.64 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 30108930 |
| Cholinesterase | IC50 | = | 4550.0 | nM | 5.34 | Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate ... | 30108930 |
| Amine oxidase [flavin-containing] A | IC50 | = | 20370.0 | nM | 4.69 | Inhibition of human recombinant MAOA using kynuramine as substrate preincubated ... | 30108930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108930 | 10.1039/C7MD00569E | SH-SY5Y | 4 |
| 30108930 | 10.1039/C7MD00569E | Unchecked | 2 |
| 30108930 | 10.1039/C7MD00569E | Amine oxidase [flavin-containing] A | 1 |
| 30108930 | 10.1039/C7MD00569E | Amine oxidase [flavin-containing] B | 1 |
| 30108930 | 10.1039/C7MD00569E | Acetylcholinesterase | 1 |
| 30108930 | 10.1039/C7MD00569E | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine