Compound Detail
CHEMBL5182056
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OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5182056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIQMWXSNQCJESQ-NKYRPOHVSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
520.4
MW (Da)
1.75
ALogP
10
HBA
4
HBD
134.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.24
Ki 2 meas. best 6.06
EC50 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | EC50 | 7.39 | 7.39 | 40.7 | 1 |
| Adenosine receptor A1 CHEMBL318 | Kd | 6.24 | 6.24 | 575.4 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.06 | 6.06 | 871.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 6.02 | 6.02 | 955.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.94 | 5.94 | 1148.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | EC50 | = | 40.74 | nM | 7.39 | Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... | 36270633 |
| Adenosine receptor A1 | Kd | = | 575.44 | nM | 6.24 | Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... | 36270633 |
| Adenosine receptor A1 | Ki | = | 870.96 | nM | 6.06 | Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... | 36270633 |
| Adenosine receptor A1 | Kd | = | 954.99 | nM | 6.02 | Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... | 36270633 |
| Adenosine receptor A1 | Ki | = | 1148.15 | nM | 5.94 | Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... | 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