Compound Detail
CHEMBL2297676
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Basic Information
| ChEMBL ID | CHEMBL2297676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJDZYSGZLCUOCA-SOFGYWHQSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
272.7
MW (Da)
4.25
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.85
IC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 5.14 | 5.14 | 7220.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | Ki | = | 140.0 | nM | 6.85 | Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells asse... | 24986657 |
| Amine oxidase [flavin-containing] B | Ki | = | 7220.0 | nM | 5.14 | Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells asse... | 24986657 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of Rattus norvegicus (rat) lens aldose reductase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24986657 | 10.1016/j.bmcl.2014.06.015 | Amine oxidase [flavin-containing] A | 3 |
| - | 10.1007/s00044-012-0367-5 | Aldo-keto reductase family 1 member B1 | 1 |
| 24986657 | 10.1016/j.bmcl.2014.06.015 | Amine oxidase [flavin-containing] B | 1 |
| 24986657 | 10.1016/j.bmcl.2014.06.015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine