Compound Detail
CHEMBL5206639
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O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]2[C@H]1CNCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5206639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUWKRYJSHNVYBR-ZNWNOEGYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
415.6
MW (Da)
4.26
ALogP
3
HBA
3
HBD
51.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | IC50 | 6.26 | 6.26 | 545.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | IC50 | = | 545.7 | nM | 6.26 | Antagonist activity at human adenosine A2A receptor | 34695776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34695776 | 10.1016/j.ejmech.2021.113907 | Adenosine receptor A2a | 2 |
Data from ChEMBL 36 via Core Engine