Compound Detail
CHEMBL275232
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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)C/N=C(\S)Nc4ccc(N=C=S)cc4)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL275232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTKBPFHBCXZARF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
677.8
MW (Da)
3.12
ALogP
11
HBA
5
HBD
176.9
PSA (Ų)
0.04
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.16 | 8.16 | 6.8 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.33 | 6.33 | 472.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 6.85 | nM | 8.16 | Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[... | 2709373 |
| Adenosine A2 receptor | Ki | = | 472.0 | nM | 6.33 | Inhibitory affinity for Adenosine A2 receptor using [3H]N-ethyladenosine-5'-uron... | 2709373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2709373 | 10.1021/jm00125a019 | Adenosine receptor A1 | 3 |
| 2709373 | 10.1021/jm00125a019 | Adenosine A2 receptor | 1 |
| 2709373 | 10.1021/jm00125a019 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine