Compound Detail
CHEMBL484313
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O=C(NCc1ccccc1)Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12
Basic Information
| ChEMBL ID | CHEMBL484313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULHVVVYPSQOVIK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
455.4
MW (Da)
3.26
ALogP
8
HBA
2
HBD
136.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 8.34 | 8.34 | 4.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.2 | 7.2 | 63.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 4.6 | nM | 8.34 | Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane | 18468446 |
| Adenosine receptor A3 | Ki | = | 63.0 | nM | 7.2 | Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ... | 18468446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18468446 | 10.1016/j.bmc.2008.04.039 | Adenosine receptor A1 | 2 |
| 18468446 | 10.1016/j.bmc.2008.04.039 | Adenosine receptor A3 | 1 |
| 18468446 | 10.1016/j.bmc.2008.04.039 | Unchecked | 1 |
| 18468446 | 10.1016/j.bmc.2008.04.039 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine