Compound Detail
CHEMBL1950683
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Basic Information
| ChEMBL ID | CHEMBL1950683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMYHPJQLQCTSTF-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
403.4
MW (Da)
2.20
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.95
Ki 1 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL3050 | Ki | 5.79 | 5.79 | 1630.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL3050 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 1630.0 | nM | 5.79 | Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate a... | 22257893 |
| Amine oxidase [flavin-containing] B | IC50 | = | 11300.0 | nM | 4.95 | Inhibition of MAO-B in mouse cerebral homogenate using kynuramine as substrate a... | 22257893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22257893 | 10.1016/j.bmcl.2011.12.094 | Amine oxidase [flavin-containing] B | 3 |
Data from ChEMBL 36 via Core Engine