Compound Detail
CHEMBL378988
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O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O
Basic Information
| ChEMBL ID | CHEMBL378988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKLPXECQOCWBLZ-PMACEKPBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
3.37
ALogP
6
HBA
2
HBD
118.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL3254 | Ki | 6.74 | 6.74 | 182.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2756 | Ki | 5.85 | 5.85 | 1412.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | Ki | = | 181.97 | nM | 6.74 | Inhibition of bovine brain mitochondrial MAOA | 16759860 |
| Amine oxidase [flavin-containing] B | Ki | = | 1412.54 | nM | 5.85 | Inhibition of bovine brain mitochondrial MAOB | 16759860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759860 | 10.1016/j.bmcl.2006.04.026 | Monoamine oxidase | 1 |
| 16759860 | 10.1016/j.bmcl.2006.04.026 | Amine oxidase [flavin-containing] B | 1 |
| 16759860 | 10.1016/j.bmcl.2006.04.026 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine