Compound Detail
CHEMBL472112
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Basic Information
| ChEMBL ID | CHEMBL472112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYBYOCSOAACENO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
493.4
MW (Da)
3.18
ALogP
9
HBA
1
HBD
103.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.96 | 8.96 | 1.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 1.1 | nM | 8.96 | Antagonist activity at human adenosine A2A receptor | 18558486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18558486 | 10.1016/j.bmcl.2008.05.069 | Rattus norvegicus | 3 |
| 18558486 | 10.1016/j.bmcl.2008.05.069 | Adenosine receptor A2a | 1 |
| 18558486 | 10.1016/j.bmcl.2008.05.069 | Unchecked | 1 |
| 18558486 | 10.1016/j.bmcl.2008.05.069 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine