Compound Detail
CHEMBL594029
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Basic Information
| ChEMBL ID | CHEMBL594029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFJULWOMXXXCAC-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
4.37
ALogP
3
HBA
2
HBD
40.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.11
Ki 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL3358 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | Ki | 5.91 | 5.91 | 1230.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 4.09 | 4.09 | 80450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | Ki | = | 4.22 | nM | 8.38 | Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically | 19682910 |
| Amine oxidase [flavin-containing] A | IC50 | = | 780.0 | nM | 6.11 | Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically | 19682910 |
| Amine oxidase [flavin-containing] B | Ki | = | 1230.0 | nM | 5.91 | Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically | 19682910 |
| Amine oxidase [flavin-containing] B | IC50 | = | 80450.0 | nM | 4.09 | Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically | 19682910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19682910 | 10.1016/j.bmc.2009.07.033 | Amine oxidase [flavin-containing] A | 2 |
| 19682910 | 10.1016/j.bmc.2009.07.033 | Amine oxidase [flavin-containing] B | 2 |
| 19682910 | 10.1016/j.bmc.2009.07.033 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine