Compound Detail
CHEMBL4450045
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 | CHEMBL4450045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKHUHXLIAAFKEN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
4.19
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 76.0 | nM | 7.12 | Inhibition of recombinant human MAO-B expressed in baculovirus infected insect c... | 30366255 |
| Acetylcholinesterase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by E... | 30366255 |
| Cholinesterase | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate by... | 30366255 |
| Acetylcholinesterase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 30366255 |
| Amine oxidase [flavin-containing] A | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of recombinant human MAO-A expressed in baculovirus infected insect c... | 30366255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30366255 | 10.1016/j.ejmech.2018.10.016 | Cholinesterase | 3 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | ADMET | 3 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | Acetylcholinesterase | 2 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | SH-SY5Y | 2 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | Amine oxidase [flavin-containing] A | 1 |
| 30366255 | 10.1016/j.ejmech.2018.10.016 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine