Compound Detail
CHEMBL4439360
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Basic Information
| ChEMBL ID | CHEMBL4439360 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQWIPXBJGTXBON-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4596942 |
| Active Moiety | CHEMBL4596942 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
461.1
MW (Da)
2.93
ALogP
6
HBA
1
HBD
80.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.85 | 4.85 | 14080.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.61 | 4.61 | 24550.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.47 | 4.47 | 34090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 14080.0 | nM | 4.85 | Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... | 31005056 |
| Unchecked | IC50 | = | 24550.0 | nM | 4.61 | Anti-neuroinflammatory activity in human BV2 cells assessed as inhibition of LPS... | 31005056 |
| Amine oxidase [flavin-containing] A | IC50 | = | 34090.0 | nM | 4.47 | Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse... | 31005056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31005056 | 10.1016/j.ejmech.2019.04.016 | Unchecked | 2 |
| 31005056 | 10.1016/j.ejmech.2019.04.016 | Amine oxidase [flavin-containing] A | 1 |
| 31005056 | 10.1016/j.ejmech.2019.04.016 | Amine oxidase [flavin-containing] B | 1 |
| 31005056 | 10.1016/j.ejmech.2019.04.016 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine