Compound Detail
CHEMBL5171285
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CC(C)(C)c1ccc(O[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL5171285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUKIPCRYYDMZJF-LVNUPDNPSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
2.15
ALogP
10
HBA
4
HBD
134.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.44
Ki 2 meas. best 6.7
EC50 1 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | EC50 | 7.74 | 7.74 | 18.2 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.7 | 6.7 | 199.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 6.44 | 6.44 | 363.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.35 | 6.35 | 446.7 | 1 |
| Adenosine receptor A1 CHEMBL318 | Kd | 6.17 | 6.17 | 676.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | EC50 | = | 18.2 | nM | 7.74 | Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... | 36270633 |
| Adenosine receptor A1 | Ki | = | 199.53 | nM | 6.7 | Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... | 36270633 |
| Adenosine receptor A1 | Kd | = | 363.08 | nM | 6.44 | Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... | 36270633 |
| Adenosine receptor A1 | Ki | = | 446.68 | nM | 6.35 | Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... | 36270633 |
| Adenosine receptor A1 | Kd | = | 676.08 | nM | 6.17 | Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... | 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 A2a | 1 |
| 36270633 | 10.1021/acs.jmedchem.2c01414 | Adenosine receptor A2b | 1 |
| 36270633 | 10.1021/acs.jmedchem.2c01414 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine