Compound Detail
CHEMBL5218579
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Basic Information
| ChEMBL ID | CHEMBL5218579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIGQZKREINLHBC-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
2.06
ALogP
4
HBA
1
HBD
72.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.14
Ki 2 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 7.28 | 7.28 | 52.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.88 | 6.88 | 132.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 4.3 | nM | 8.37 | Competitive inhibition of human recombinant MAO-B assessed as inhibitory constan... | 36179486 |
| Amine oxidase [flavin-containing] A | Ki | = | 52.0 | nM | 7.28 | Competitive inhibition of human recombinant MAO-A assessed as inhibitory constan... | 36179486 |
| Amine oxidase [flavin-containing] B | IC50 | = | 73.0 | nM | 7.14 | Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoli... | 36179486 |
| Amine oxidase [flavin-containing] A | IC50 | = | 132.0 | nM | 6.88 | Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoli... | 36179486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36179486 | 10.1016/j.bmc.2022.117030 | Amine oxidase [flavin-containing] A | 2 |
| 36179486 | 10.1016/j.bmc.2022.117030 | Amine oxidase [flavin-containing] B | 2 |
| 36179486 | 10.1016/j.bmc.2022.117030 | D-amino-acid oxidase | 1 |
| 36179486 | 10.1016/j.bmc.2022.117030 | Acetylcholinesterase | 1 |
| 36179486 | 10.1016/j.bmc.2022.117030 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine