Compound Detail
CHEMBL1813518
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Basic Information
| ChEMBL ID | CHEMBL1813518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADMMGQSIWCCWJV-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
239.2
MW (Da)
2.36
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.6
Ki 2 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 5.97 | 5.97 | 1073.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 5.81 | 5.81 | 1540.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.6 | 5.6 | 2490.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.23 | 5.23 | 5850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 1073.0 | nM | 5.97 | Inhibition of human recombinant MAOB expressed in insect cells using kynuramine ... | 21778064 |
| Amine oxidase [flavin-containing] A | Ki | = | 1540.0 | nM | 5.81 | Inhibition of human recombinant MAOA expressed in insect cells using kynuramine ... | 21778064 |
| Amine oxidase [flavin-containing] B | IC50 | = | 2490.0 | nM | 5.6 | Inhibition of human recombinant MAOB expressed in insect cells using kynuramine ... | 21778064 |
| Amine oxidase [flavin-containing] A | IC50 | = | 5850.0 | nM | 5.23 | Inhibition of human recombinant MAOA expressed in insect cells using kynuramine ... | 21778064 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21778064 | 10.1016/j.bmc.2011.06.070 | Amine oxidase [flavin-containing] A | 5 |
| 21778064 | 10.1016/j.bmc.2011.06.070 | Amine oxidase [flavin-containing] B | 5 |
| 21778064 | 10.1016/j.bmc.2011.06.070 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine