Compound Detail
CHEMBL279161
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CNC(=O)O[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C4SC45)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL279161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNRMGZDMEANTQU-BXXOZDDQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
0.06
ALogP
11
HBA
4
HBD
143.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.39
Ki 1 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.23 | 6.23 | 590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 410.0 | nM | 6.39 | Agonist activity at adenosine A1 receptor assessed as inhibition of isoprotereno... | 18042389 |
| Adenosine receptor A1 | Ki | = | 590.0 | nM | 6.23 | Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells | 18042389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18042389 | 10.1016/j.bmc.2007.11.010 | Adenosine receptor A1 | 4 |
Data from ChEMBL 36 via Core Engine