Compound Detail
CHEMBL283628
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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCCCC4SCC5NC(=O)NC54)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL283628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INJQPSYQXPYCIL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
654.8
MW (Da)
1.71
ALogP
10
HBA
5
HBD
181.2
PSA (Ų)
0.11
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.27 | 7.27 | 54.0 | 1 |
| Adenosine A2 receptor CHEMBL2094257 | Ki | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 54.0 | nM | 7.27 | Binding affinity towards adenosine A1 receptor in rat cerebral cortical membrane... | 2993622 |
| Adenosine A2 receptor | Ki | = | 180.0 | nM | 6.75 | Binding affinity against A2 adenosine receptor in [3H]adenine-labeled guinea pig... | 2993622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2993622 | 10.1021/jm00147a038 | Adenosine receptor A1 | 1 |
| 2993622 | 10.1021/jm00147a038 | Adenosine A2 receptor | 1 |
| 2993622 | 10.1021/jm00147a038 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine