Compound Detail
CHEMBL3771290
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OC[C@H]1O[C@@H](n2cnc3c(NC45CC6CC(CC(C6)C4)C5)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3771290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDGMBQHQTSWNDG-CXXVZFNBSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
0.82
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.8
IC50 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.72 | 7.72 | 19.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | EC50 | 4.8 | 4.8 | 15848.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 19.05 | nM | 7.72 | Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells asse... | 26756468 |
| Adenosine receptor A1 | EC50 | = | 15848.93 | nM | 4.8 | Agonist activity at human Adenosine A1 receptor expressed in yeast cells coexpre... | 26756468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26756468 | 10.1021/acs.jmedchem.5b01402 | Adenosine receptor A1 | 6 |
| 26756468 | 10.1021/acs.jmedchem.5b01402 | Adenosine receptor A2a | 3 |
| 26756468 | 10.1021/acs.jmedchem.5b01402 | Adenosine receptor A2b | 3 |
| 26756468 | 10.1021/acs.jmedchem.5b01402 | Adenosine receptor A3 | 2 |
Data from ChEMBL 36 via Core Engine