Compound Detail
CHEMBL446316
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Basic Information
| ChEMBL ID | CHEMBL446316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IILUYZHERIRJQO-QHKWOANTSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
2.18
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.87
IC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 7.87 | 7.87 | 13.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.86 | 5.86 | 1369.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.62 | 5.62 | 2371.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 13.5 | nM | 7.87 | Displacement of [3H]NECA from Sprague-Dawley rat adenosine A2A receptor by scint... | 18723354 |
| Unchecked | Ki | = | 1369.0 | nM | 5.86 | Inhibition of baboon liver mitochondrial monoamine oxidase B using 50 uM of MMTP... | 18723354 |
| Unchecked | IC50 | = | 2371.0 | nM | 5.62 | Inhibition of baboon liver mitochondrial monoamine oxidase B using 50 uM of MMTP... | 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