Compound Detail
CHEMBL2380383
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O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL2380383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLBAKLXUDHUWLV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
519.0
MW (Da)
4.52
ALogP
6
HBA
1
HBD
82.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.35 | 7.35 | 44.3 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.31 | 6.31 | 488.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.36 | 5.36 | 4370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 44.3 | nM | 7.35 | Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed... | 23631427 |
| Adenosine receptor A2a | Ki | = | 488.0 | nM | 6.31 | Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr... | 23631427 |
| Adenosine receptor A1 | Ki | = | 4370.0 | nM | 5.36 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 23631427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23631427 | 10.1021/jm400336x | Unchecked | 4 |
| 23631427 | 10.1021/jm400336x | Amine oxidase [flavin-containing] B | 2 |
| 23631427 | 10.1021/jm400336x | Adenosine receptor A2a | 2 |
| 23631427 | 10.1021/jm400336x | Adenosine receptor A1 | 2 |
| 23631427 | 10.1021/jm400336x | Adenosine receptor A3 | 1 |
| 23631427 | 10.1021/jm400336x | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine