Compound Detail
CHEMBL123450
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Basic Information
| ChEMBL ID | CHEMBL123450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXKZVRKPSOZFQP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
308.4
MW (Da)
2.72
ALogP
6
HBA
2
HBD
92.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | IC50 | = | 1.8 | nM | 8.74 | Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed i... | 12166943 |
| Adenosine receptor A2a | IC50 | = | 58.0 | nM | 7.24 | Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed ... | 12166943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15203147 | 10.1016/j.bmcl.2004.05.007 | No relevant target | 1 |
| 15203147 | 10.1016/j.bmcl.2004.05.007 | Adenosine receptor A3 | 1 |
| 15203147 | 10.1016/j.bmcl.2004.05.007 | Adenosine receptor A2a | 1 |
| 15203147 | 10.1016/j.bmcl.2004.05.007 | Adenosine receptors; A2a & A3 | 1 |
| 12166943 | 10.1021/jm010570p | Adenosine receptor A2a | 1 |
| 12166943 | 10.1021/jm010570p | Adenosine receptor A3 | 1 |
| 12166943 | 10.1021/jm010570p | Adenosine receptors; A2a & A3 | 1 |
Data from ChEMBL 36 via Core Engine