Compound Detail
CHEMBL2088306
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 | CHEMBL2088306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTUXALWAARIWGY-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
334.8
MW (Da)
1.20
ALogP
7
HBA
0
HBD
71.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.03
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.03 | 5.955 | 940.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.25 | 5.185 | 5560.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.69 | 4.69 | 20400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human recombinant MAO-B expressed in baculovirus infected insect c... | 22705191 |
| Adenosine receptor A2a | Ki | = | 940.0 | nM | 6.03 | Displacement of [3H]NECA from adenosine receptor A2A in Sprague-Dawley rat stria... | 27836398 |
| Adenosine receptor A2a | Ki | = | 1330.0 | nM | 5.88 | Displacement of [3H]NECA from adenosine receptor A2a in rat striatial membrane | 27721150 |
| Adenosine receptor A1 | Ki | = | 5560.0 | nM | 5.25 | Displacement of [3H]DPCPX from adenosine receptor A1 in Sprague-Dawley rat whole... | 27836398 |
| Adenosine receptor A1 | Ki | = | 7600.0 | nM | 5.12 | Displacement of [3H]DPCPX from adenosine receptor A1 in rat brain membrane | 27721150 |
| Amine oxidase [flavin-containing] A | IC50 | = | 20400.0 | nM | 4.69 | Inhibition of human recombinant MAO-A expressed in baculovirus infected insect c... | 22705191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27721150 | 10.1016/j.ejmech.2016.09.072 | Unchecked | 2 |
| 22705191 | 10.1016/j.bmc.2012.05.048 | Amine oxidase [flavin-containing] A | 1 |
| 22705191 | 10.1016/j.bmc.2012.05.048 | Amine oxidase [flavin-containing] B | 1 |
| 22705191 | 10.1016/j.bmc.2012.05.048 | Unchecked | 1 |
| 27836398 | 10.1016/j.bmcl.2016.10.086 | Unchecked | 1 |
| 27836398 | 10.1016/j.bmcl.2016.10.086 | Adenosine receptor A2a | 1 |
| 27836398 | 10.1016/j.bmcl.2016.10.086 | Adenosine receptor A1 | 1 |
| 27721150 | 10.1016/j.ejmech.2016.09.072 | Adenosine receptor A2a | 1 |
| 27721150 | 10.1016/j.ejmech.2016.09.072 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine