Compound Detail
CHEMBL5201033
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Basic Information
| ChEMBL ID | CHEMBL5201033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QECALCOIXVDTFH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
181.2
MW (Da)
1.88
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [copper-containing] 2 CHEMBL4112 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| D-amino-acid oxidase CHEMBL5485 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [copper-containing] 2 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of recombinant human SSAO | 35973549 |
| Amine oxidase [flavin-containing] B | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human recombinant MAO-B | 35973549 |
| D-amino-acid oxidase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human recombinant DAO | 35973549 |
| Amine oxidase [flavin-containing] A | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human recombinant MAO-A | 35973549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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