Compound Detail
CHEMBL56399
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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)Cc4cccs4)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL56399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YATCVNSFEYKJQG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
2.29
ALogP
9
HBA
3
HBD
140.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.74 | 7.74 | 18.3 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.83 | 6.83 | 147.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 18.3 | nM | 7.74 | Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1... | 2754711 |
| Adenosine A2 receptor | Ki | = | 147.0 | nM | 6.83 | Inhibition of binding of [3H]5'-(N-ethylcarbamoyl)-adenosine to adenosine A2 rec... | 2754711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2754711 | 10.1021/jm00128a031 | Adenosine receptor A1 | 1 |
| 2754711 | 10.1021/jm00128a031 | Adenosine A2 receptor | 1 |
| 2754711 | 10.1021/jm00128a031 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine