Compound Detail
CHEMBL447729
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 | CHEMBL447729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCUGJWBVZNWAIJ-IUCAKERBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
169.2
MW (Da)
1.72
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of human recombinant MAOA | 18640844 |
| Amine oxidase [flavin-containing] B | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of human recombinant MAOB | 18640844 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18640844 | 10.1016/j.bmc.2008.06.048 | No relevant target | 2 |
| 18640844 | 10.1016/j.bmc.2008.06.048 | Amine oxidase [flavin-containing] A | 1 |
| 18640844 | 10.1016/j.bmc.2008.06.048 | Amine oxidase [flavin-containing] B | 1 |
| 18640844 | 10.1016/j.bmc.2008.06.048 | Unchecked | 1 |
| 28390942 | 10.1016/j.bmcl.2017.03.081 | Lysine-specific histone demethylase 1A | 1 |
Data from ChEMBL 36 via Core Engine