Compound Detail
CHEMBL4454576
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 | CHEMBL4454576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCPCXORRDYBCGA-OUKQBFOZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
382.4
MW (Da)
3.70
ALogP
5
HBA
0
HBD
76.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... | 31229875 |
| Cholinesterase | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as susbtrate ... | 31229875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Unchecked | 2 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Acetylcholinesterase | 1 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Cholinesterase | 1 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | No relevant target | 1 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Amine oxidase [flavin-containing] B | 1 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Amine oxidase [flavin-containing] A | 1 |
| 31229875 | 10.1016/j.ejmech.2019.06.026 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine