Compound Detail
CHEMBL120346
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O=c1[nH]c2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nc12
Basic Information
| ChEMBL ID | CHEMBL120346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXWJVWVXPIOWBX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
368.3
MW (Da)
1.14
ALogP
9
HBA
1
HBD
158.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 7.04 | 7.04 | 91.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 91.0 | nM | 7.04 | Binding affinity against adenosine A1 receptor in bovine brain membranes by [3H]... | 15214785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214785 | 10.1021/jm031136l | Adenosine receptor A1 | 1 |
| 15214785 | 10.1021/jm031136l | Adenosine receptor A2a | 1 |
| 15214785 | 10.1021/jm031136l | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine