Compound Detail
CHEMBL489391
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Basic Information
| ChEMBL ID | CHEMBL489391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAJAMQUTBUEFEH-HOZCHFDZSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
1.84
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.29
IC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.29 | 5.81 | 51.4 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.94 | 6.94 | 114.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 51.4 | nM | 7.29 | Inhibition of baboon liver mitochondrial monoamine oxidase B using 50 uM of MMTP... | 18723354 |
| Unchecked | IC50 | = | 89.0 | nM | 7.05 | Inhibition of baboon liver mitochondrial monoamine oxidase B using 50 uM of MMTP... | 18723354 |
| Adenosine receptor A2a | Ki | = | 114.0 | nM | 6.94 | Displacement of [3H]NECA from Sprague-Dawley rat adenosine A2A receptor by scint... | 18723354 |
| Unchecked | Ki | = | 46400.0 | nM | 4.33 | Inhibition of baboon liver mitochondrial monoamine oxidase B using 30 to 120 uM ... | 18723354 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18723354 | 10.1016/j.bmc.2008.07.088 | Unchecked | 3 |
| 18723354 | 10.1016/j.bmc.2008.07.088 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine