Compound Detail
CHEMBL607604
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Nc1nc(N/N=C/c2ccc(CCC(=O)O)cc2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL607604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMOLMLSFQKBAFR-VFWWHRCQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
457.4
MW (Da)
-0.52
ALogP
12
HBA
6
HBD
201.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094257 | EC50 | 8.18 | 8.18 | 6.6 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | EC50 | 4.51 | 4.51 | 30903.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | EC50 | = | 6.607 | nM | 8.18 | Tested for adenosine A2 receptor agonistic activity by determining coronary vaso... | 1469688 |
| Adenosine receptor A1 | EC50 | = | 30902.95 | nM | 4.51 | Tested for adenosine A1 receptor agonistic activity by determining concentration... | 1469688 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1469688 | 10.1021/jm00102a008 | Adenosine receptor A1 | 1 |
| 1469688 | 10.1021/jm00102a008 | Adenosine A2 receptor | 1 |
| 1469688 | 10.1021/jm00102a008 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine