Compound Detail
CHEMBL561746
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Basic Information
| ChEMBL ID | CHEMBL561746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEBMWAUALYWCIW-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
165.2
MW (Da)
1.89
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.89
Ki 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 3100.0 | nM | 5.51 | Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver memb... | 33007549 |
| Amine oxidase [flavin-containing] B | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of MAOB | 19321235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19321235 | 10.1016/j.ejmech.2009.02.031 | Amine oxidase [flavin-containing] B | 1 |
| 33007549 | 10.1016/j.bmc.2020.115726 | Sigma intracellular receptor 2 | 1 |
| 33007549 | 10.1016/j.bmc.2020.115726 | Sigma non-opioid intracellular receptor 1 | 1 |
| 33007549 | 10.1016/j.bmc.2020.115726 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine