Compound Detail
CHEMBL4068321
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Basic Information
| ChEMBL ID | CHEMBL4068321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBQHFKZKJXERFF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
331.2
MW (Da)
4.13
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 0.5 | nM | 9.3 | Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolon... | 27744252 |
| Amine oxidase [flavin-containing] A | IC50 | = | 240.0 | nM | 6.62 | Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolon... | 27744252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27744252 | 10.1016/j.ejmech.2016.09.041 | Amine oxidase [flavin-containing] B | 1 |
| 27744252 | 10.1016/j.ejmech.2016.09.041 | Amine oxidase [flavin-containing] A | 1 |
| 27744252 | 10.1016/j.ejmech.2016.09.041 | Unchecked | 1 |
| 27744252 | 10.1016/j.ejmech.2016.09.041 | Acetylcholinesterase | 1 |
| 27744252 | 10.1016/j.ejmech.2016.09.041 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine