Compound Detail
CHEMBL1642678
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Basic Information
| ChEMBL ID | CHEMBL1642678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDFHXRXYAUFCCX-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
279.3
MW (Da)
3.39
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.18
Ki 2 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 9.55 | 9.55 | 0.3 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 9.18 | 9.18 | 0.7 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 6.24 | 6.24 | 577.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.66 | 5.66 | 2190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 0.28 | nM | 9.55 | Inhibition of human recombinant MAOB expressed in insect cells by fluorescence a... | 21134756 |
| Amine oxidase [flavin-containing] B | IC50 | = | 0.66 | nM | 9.18 | Inhibition of human recombinant MAOB expressed in insect cells by fluorescence a... | 21134756 |
| Amine oxidase [flavin-containing] A | Ki | = | 577.0 | nM | 6.24 | Inhibition of human recombinant MAOA expressed in insect cells by fluorescence a... | 21134756 |
| Amine oxidase [flavin-containing] A | IC50 | = | 2190.0 | nM | 5.66 | Inhibition of human recombinant MAOA expressed in insect cells by fluorescence a... | 21134756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21134756 | 10.1016/j.bmc.2010.11.028 | Amine oxidase [flavin-containing] A | 2 |
| 21134756 | 10.1016/j.bmc.2010.11.028 | Amine oxidase [flavin-containing] B | 2 |
| 21134756 | 10.1016/j.bmc.2010.11.028 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine