Compound Detail
CHEMBL5198317
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Basic Information
| ChEMBL ID | CHEMBL5198317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKYYQNSBMPNWOO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
199.2
MW (Da)
2.02
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Amine oxidase [copper-containing] 2 CHEMBL4112 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| D-amino-acid oxidase CHEMBL5485 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [copper-containing] 2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant human SSAO | 35973549 |
| Amine oxidase [flavin-containing] B | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human recombinant MAO-B | 35973549 |
| D-amino-acid oxidase | IC50 | = | 780.0 | nM | 6.11 | Inhibition of human recombinant DAO | 35973549 |
| Amine oxidase [flavin-containing] A | IC50 | = | 14000.0 | nM | 4.85 | 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