Compound Detail
CHEMBL380031
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Nc1cccc2c1nc(NC(=O)C(c1ccccc1)c1ccccc1)c1nn(-c3ccccc3)c(=O)n12
Basic Information
| ChEMBL ID | CHEMBL380031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVTMECIYXVPNLC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
4.39
ALogP
7
HBA
2
HBD
107.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.2 | 6.2 | 627.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 1.6 | nM | 8.8 | Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes | 16789747 |
| Adenosine receptor A3 | Ki | = | 8.65 | nM | 8.06 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 16789747 |
| Adenosine receptor A2a | Ki | = | 627.0 | nM | 6.2 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 16789747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16789747 | 10.1021/jm060373w | Adenosine receptor A2a | 2 |
| 16789747 | 10.1021/jm060373w | Adenosine receptor A1 | 2 |
| 16789747 | 10.1021/jm060373w | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine