Compound Detail
CHEMBL3950873
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Basic Information
| ChEMBL ID | CHEMBL3950873 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCZAUGULAXZOJF-KPKJPENVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
315.2
MW (Da)
3.98
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.22 | 5.22 | 6050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 5.3 | nM | 8.28 | Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 min... | 27578245 |
| Amine oxidase [flavin-containing] A | IC50 | = | 1050.0 | nM | 5.98 | Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 min... | 27578245 |
| RAW264.7 | IC50 | = | 6050.0 | nM | 5.22 | Inhibition of LPS-stimulated ROS production in mouse RAW264.7 cells preincubated... | 28384544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28384544 | 10.1016/j.ejmech.2017.03.049 | RAW264.7 | 2 |
| 27578245 | 10.1016/j.bmcl.2016.08.067 | Amine oxidase [flavin-containing] A | 1 |
| 27578245 | 10.1016/j.bmcl.2016.08.067 | Amine oxidase [flavin-containing] B | 1 |
| 27578245 | 10.1016/j.bmcl.2016.08.067 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine