Compound Detail
CHEMBL5186898
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Basic Information
| ChEMBL ID | CHEMBL5186898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LERSIUPHHFRESY-RSJNHROISA-N |
| Parent Compound | CHEMBL5222070 |
| Active Moiety | CHEMBL5222070 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
193.2
MW (Da)
1.80
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Amine oxidase [copper-containing] 2 CHEMBL4112 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 26.0 | nM | 7.58 | Inhibition of human recombinant MAO-B | 35973549 |
| Amine oxidase [copper-containing] 2 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of recombinant human SSAO | 35973549 |
| Amine oxidase [flavin-containing] A | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of human recombinant MAO-A | 35973549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35973549 | 10.1016/j.bmcl.2022.128942 | Unchecked | 2 |
| 35973549 | 10.1016/j.bmcl.2022.128942 | Amine oxidase [copper-containing] 2 | 1 |
| 35973549 | 10.1016/j.bmcl.2022.128942 | Amine oxidase [flavin-containing] B | 1 |
| 35973549 | 10.1016/j.bmcl.2022.128942 | Amine oxidase [flavin-containing] A | 1 |
| 35973549 | 10.1016/j.bmcl.2022.128942 | D-amino-acid oxidase | 1 |
Data from ChEMBL 36 via Core Engine