Compound Detail
CHEMBL3319248
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Basic Information
| ChEMBL ID | CHEMBL3319248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFDOMGAQGMFHNI-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
273.2
MW (Da)
3.09
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.8 | 8.8 | 1.6 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 8.05 | 8.05 | 8.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 1.59 | nM | 8.8 | Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect c... | 24955776 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1.59 | nM | 8.8 | Inhibition of recombinant human MAOB expressed in baculovirus-infected BTI insec... | 28107736 |
| Amine oxidase [flavin-containing] A | IC50 | = | 6.607 | nM | 8.18 | Inhibition of recombinant human MAOA expressed in baculovirus-infected BTI insec... | 28107736 |
| Amine oxidase [flavin-containing] B | IC50 | = | 8.89 | nM | 8.05 | Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cel... | 24955776 |
| Amine oxidase [flavin-containing] B | IC50 | = | 8.89 | nM | 8.05 | Inhibition of MAOB in Sprague-Dawley rat liver mitochondria using p-tyramine as ... | 28107736 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28107736 | 10.1016/j.ejmech.2017.01.011 | No relevant target | 13 |
| 28107736 | 10.1016/j.ejmech.2017.01.011 | Amine oxidase [flavin-containing] A | 3 |
| 28107736 | 10.1016/j.ejmech.2017.01.011 | Amine oxidase [flavin-containing] B | 3 |
| 24955776 | 10.1021/jm500729a | Amine oxidase [flavin-containing] A | 2 |
| 24955776 | 10.1021/jm500729a | Amine oxidase [flavin-containing] B | 2 |
| 24955776 | 10.1021/jm500729a | Unchecked | 1 |
| 28107736 | 10.1016/j.ejmech.2017.01.011 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine