Compound Detail
CHEMBL605247
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Nc1nc(OCCC(=O)[C@H]2CC3CCC2C3)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL605247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFVURJHKVWWKDA-CBTMBNMLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
-0.21
ALogP
11
HBA
4
HBD
165.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094257 | EC50 | 8.35 | 8.35 | 4.5 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | EC50 | 5.06 | 5.06 | 8709.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | EC50 | = | 4.467 | nM | 8.35 | Coronary arteries vasodilation at the adenosine A2 receptor in langendorff guine... | 2016707 |
| Adenosine receptor A1 | EC50 | = | 8709.64 | nM | 5.06 | Prolongation of the stimulus-QRS interval by 50% of the maximum response at the ... | 2016707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2016707 | 10.1021/jm00108a014 | Adenosine receptor A1 | 1 |
| 2016707 | 10.1021/jm00108a014 | Adenosine A2 receptor | 1 |
| 2016707 | 10.1021/jm00108a014 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine