Compound Detail
CHEMBL445184
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL445184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUNAVIWFCXQWCJ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
279.3
MW (Da)
3.35
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.22
Ki 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.22 | 6.125 | 600.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as... | 19267475 |
| Amine oxidase [flavin-containing] B | IC50 | = | 930.0 | nM | 6.03 | Inhibition of human recombinant MAO-B expressed in baculovirus infected insect c... | 24793878 |
| Adenosine receptor A3 | Ki | = | 2400.0 | nM | 5.62 | Binding affinity to human adenosine A3A receptor | 34695776 |
| Amine oxidase [flavin-containing] A | IC50 | = | 14500.0 | nM | 4.84 | Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as... | 19267475 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19267475 | 10.1021/jm801496u | Amine oxidase [flavin-containing] A | 1 |
| 19267475 | 10.1021/jm801496u | Amine oxidase [flavin-containing] B | 1 |
| 19267475 | 10.1021/jm801496u | Unchecked | 1 |
| 24793878 | 10.1016/j.ejmech.2014.04.060 | Amine oxidase [flavin-containing] A | 1 |
| 24793878 | 10.1016/j.ejmech.2014.04.060 | Amine oxidase [flavin-containing] B | 1 |
| 24793878 | 10.1016/j.ejmech.2014.04.060 | Unchecked | 1 |
| 34695776 | 10.1016/j.ejmech.2021.113907 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine