Compound Detail
CHEMBL5201013
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COc1cccc(O[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
Basic Information
| ChEMBL ID | CHEMBL5201013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXIXAVMJHWVWHC-NKYRPOHVSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
0.86
ALogP
11
HBA
4
HBD
144.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.28
Kd 2 meas. best 6.9
Ki 2 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | EC50 | 9.28 | 9.28 | 0.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 6.9 | 6.9 | 125.9 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.61 | 6.61 | 245.5 | 1 |
| Adenosine receptor A1 CHEMBL318 | Kd | 6.58 | 6.58 | 263.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.56 | 6.56 | 275.4 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 5.24 | 5.24 | 5754.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | EC50 | = | 0.5248 | nM | 9.28 | Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... | 36270633 |
| Adenosine receptor A1 | Kd | = | 125.89 | nM | 6.9 | Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... | 36270633 |
| Adenosine receptor A1 | Ki | = | 245.47 | nM | 6.61 | Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... | 36270633 |
| Adenosine receptor A1 | Kd | = | 263.03 | nM | 6.58 | Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... | 36270633 |
| Adenosine receptor A1 | Ki | = | 275.42 | nM | 6.56 | Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... | 36270633 |
| Adenosine receptor A2a | EC50 | = | 5754.4 | nM | 5.24 | Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells asses... | 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 | 2 |
| 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