Compound Detail
CHEMBL457031
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Basic Information
| ChEMBL ID | CHEMBL457031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODWCBGNDDBQGRL-ZDUSSCGKSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
284.4
MW (Da)
4.21
ALogP
1
HBA
1
HBD
36.1
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL3254 | Ki | 7.92 | 7.91 | 12.0 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2756 | Ki | 7.8 | 7.8 | 15.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | Ki | = | 12.0 | nM | 7.92 | Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay | 18951803 |
| Amine oxidase [flavin-containing] A | Ki | = | 12.59 | nM | 7.9 | Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay | 18951803 |
| Amine oxidase [flavin-containing] B | Ki | = | 15.85 | nM | 7.8 | Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay | 18951803 |
| Amine oxidase [flavin-containing] B | Ki | = | 16.0 | nM | 7.8 | Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay | 18951803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18951803 | 10.1016/j.bmc.2008.09.072 | Amine oxidase [flavin-containing] A | 2 |
| 18951803 | 10.1016/j.bmc.2008.09.072 | Amine oxidase [flavin-containing] B | 2 |
| 18951803 | 10.1016/j.bmc.2008.09.072 | Unchecked | 1 |
| 21397504 | 10.1016/j.bmcl.2011.02.072 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine