Compound Detail
CHEMBL31557
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Basic Information
| ChEMBL ID | CHEMBL31557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPDVAVONMYSOMF-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
274.2
MW (Da)
2.36
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.03
Kd 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL323 | Kd | 5.75 | 5.75 | 1778.3 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B | Kd | = | 1778.28 | nM | 5.75 | Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fun... | 7310818 |
| Amine oxidase [flavin-containing] A | IC50 | = | 9300.0 | nM | 5.03 | Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial ... | 15801832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7310818 | 10.1021/jm00144a009 | No relevant target | 1 |
| 7310818 | 10.1021/jm00144a009 | Oryctolagus cuniculus | 1 |
| 7310818 | 10.1021/jm00144a009 | 5-hydroxytryptamine receptor 2B | 1 |
| 15801832 | 10.1021/jm0493109 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine