Compound Detail
CHEMBL391030
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CC(=O)N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1
Basic Information
| ChEMBL ID | CHEMBL391030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMYDGHDXBTZXOP-ZGOQAQPGSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
-1.53
ALogP
10
HBA
4
HBD
145.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.07
Ki 1 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.09 | 6.09 | 803.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 85.0 | nM | 7.07 | Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed a... | 17967536 |
| Adenosine receptor A1 | Ki | = | 803.0 | nM | 6.09 | 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 |
| 17967536 | 10.1016/j.bmcl.2007.10.028 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine