Compound Detail
CHEMBL392720
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O=C(OCc1ccccc1Cl)N1[C@H]2CC[C@H]1[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
Basic Information
| ChEMBL ID | CHEMBL392720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRYKBMCRFJTTEF-YXHKVSNWSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
531.0
MW (Da)
1.45
ALogP
11
HBA
4
HBD
155.1
PSA (Ų)
0.37
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.59
Ki 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | IC50 | 6.59 | 6.59 | 254.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.11 | 6.11 | 783.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 254.0 | nM | 6.59 | Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed a... | 17967536 |
| Adenosine receptor A1 | Ki | = | 783.0 | nM | 6.11 | Displacement of [3H]CPX from adenosine A1 receptor expressed in DDT1 MF2 cells | 17967536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17967536 | 10.1016/j.bmcl.2007.10.028 | Adenosine receptor A1 | 3 |
| 17967536 | 10.1016/j.bmcl.2007.10.028 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine