Compound Detail
CHEMBL5172389
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5172389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHTCNHAIILQSSL-FUWISXPPSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
561.4
MW (Da)
1.89
ALogP
10
HBA
4
HBD
143.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.85
Kd 2 meas. best 6.38
Ki 2 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | EC50 | 9.85 | 9.85 | 0.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.54 | 6.54 | 288.4 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.46 | 6.46 | 346.7 | 1 |
| Adenosine receptor A1 CHEMBL318 | Kd | 6.38 | 6.38 | 416.9 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 5.94 | 5.94 | 1148.2 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 5.56 | 5.56 | 2754.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | EC50 | = | 0.1413 | nM | 9.85 | Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... | 36270633 |
| Adenosine receptor A1 | Ki | = | 288.4 | nM | 6.54 | Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... | 36270633 |
| Adenosine receptor A1 | Ki | = | 346.74 | nM | 6.46 | Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... | 36270633 |
| Adenosine receptor A1 | Kd | = | 416.87 | nM | 6.38 | Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... | 36270633 |
| Adenosine receptor A1 | Kd | = | 1148.15 | nM | 5.94 | Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... | 36270633 |
| Adenosine receptor A3 | EC50 | = | 2754.23 | nM | 5.56 | 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