Compound Detail
CHEMBL472111
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Nc1nc2c(cnn2CCN2CCc3ccc([N+](=O)[O-])cc3CC2)c2nc(-c3ccco3)nn12
Basic Information
| ChEMBL ID | CHEMBL472111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWZQSNQBDAECAU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
2.33
ALogP
11
HBA
1
HBD
146.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.15 | 9.15 | 0.7 | 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 | = | 0.7 | nM | 9.15 | 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