Compound Detail
CHEMBL3798483
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COc1ccc(C(=O)Cc2cc3c(cc2[N+](=O)[O-])C(=O)N(Cc2ccccc2)C3=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3798483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKQGEQZKQHDHLR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
430.4
MW (Da)
3.83
ALogP
6
HBA
0
HBD
106.8
PSA (Ų)
0.24
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.26 | 5.26 | 5510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 5510.0 | nM | 5.26 | Inhibition of human recombinant MAO-A using kynuramine as substrate incubated fo... | 27020523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27020523 | 10.1016/j.bmcl.2016.03.060 | Amine oxidase [flavin-containing] A | 1 |
| 27020523 | 10.1016/j.bmcl.2016.03.060 | Amine oxidase [flavin-containing] B | 1 |
| 27020523 | 10.1016/j.bmcl.2016.03.060 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine