Compound Detail
CHEMBL589765
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Basic Information
| ChEMBL ID | CHEMBL589765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFSVTGXZVYXITM-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
0.86
ALogP
7
HBA
0
HBD
71.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.4
Ki 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.4 | 6.4 | 397.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.26 | 6.26 | 546.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.16 | 6.16 | 698.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 140.0 | nM | 6.85 | Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by... | 20093036 |
| Amine oxidase [flavin-containing] A | Ki | = | 180.0 | nM | 6.75 | Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by... | 20093036 |
| Amine oxidase [flavin-containing] B | IC50 | = | 397.0 | nM | 6.4 | Inhibition of human recombinant MAOB assessed as 4-hydroxyquinoline formation by... | 20093036 |
| Unchecked | Ki | = | 400.0 | nM | 6.4 | Inhibition of MAOB in baboon liver mitochondria assessed as MMDP+ production by ... | 20093036 |
| Amine oxidase [flavin-containing] A | IC50 | = | 546.0 | nM | 6.26 | Inhibition of human recombinant MAOA assessed as 4-hydroxyquinoline formation by... | 20093036 |
| Unchecked | IC50 | = | 698.0 | nM | 6.16 | Inhibition of MAOB in baboon liver mitochondria assessed as MMDP+ production by ... | 20093036 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20093036 | 10.1016/j.bmc.2009.12.064 | Unchecked | 3 |
| 20093036 | 10.1016/j.bmc.2009.12.064 | Amine oxidase [flavin-containing] A | 2 |
| 20093036 | 10.1016/j.bmc.2009.12.064 | Amine oxidase [flavin-containing] B | 2 |
Data from ChEMBL 36 via Core Engine