Compound Detail
CHEMBL5187478
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COc1cccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
Basic Information
| ChEMBL ID | CHEMBL5187478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKXQAUQBUSRNHS-PAXAQNQPSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
1.00
ALogP
11
HBA
4
HBD
144.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.74
Kd 2 meas. best 6.77
Ki 2 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | EC50 | 8.74 | 8.74 | 1.8 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 6.77 | 6.77 | 169.8 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.67 | 6.67 | 213.8 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.55 | 6.55 | 281.8 | 1 |
| Adenosine receptor A1 CHEMBL318 | Kd | 6.49 | 6.49 | 323.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 5.98 | 5.98 | 1047.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | EC50 | = | 1.82 | nM | 8.74 | Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... | 36270633 |
| Adenosine receptor A1 | Kd | = | 169.82 | nM | 6.77 | Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... | 36270633 |
| Adenosine receptor A1 | Ki | = | 213.8 | nM | 6.67 | Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... | 36270633 |
| Adenosine receptor A1 | Ki | = | 281.84 | nM | 6.55 | Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... | 36270633 |
| Adenosine receptor A1 | Kd | = | 323.59 | nM | 6.49 | Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... | 36270633 |
| Adenosine receptor A3 | EC50 | = | 1047.13 | nM | 5.98 | Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assess... | 36270633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36270633 | 10.1021/acs.jmedchem.2c01414 | Adenosine receptor A1 | 12 |
| 36270633 | 10.1021/acs.jmedchem.2c01414 | Adenosine receptor A3 | 2 |
| 36270633 | 10.1021/acs.jmedchem.2c01414 | Adenosine receptor A2a | 1 |
| 36270633 | 10.1021/acs.jmedchem.2c01414 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine