Compound Detail
CHEMBL515442
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CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL515442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACWHBXMNFZBKMU-LSCFUAHRSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
574.8
MW (Da)
1.67
ALogP
10
HBA
4
HBD
143.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.0
EC50 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 9.0 | 8.48 | 1.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 7.51 | 7.51 | 31.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1.0 | nM | 9.0 | Binding affinity to human adenosine A3 receptor | 22142423 |
| Adenosine receptor A3 | Ki | = | 11.0 | nM | 7.96 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 20408530 |
| Adenosine receptor A3 | EC50 | = | 31.0 | nM | 7.51 | Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed ... | 19161279 |
| Adenosine receptor A1 | Ki | = | 120.0 | nM | 6.92 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 20408530 |
| Adenosine receptor A2a | Ki | = | 2100.0 | nM | 5.68 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 20408530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20408530 | 10.1021/jm901785w | Adenosine receptor A3 | 2 |
| 19161279 | 10.1021/jm8014052 | Adenosine receptor A3 | 1 |
| 20408530 | 10.1021/jm901785w | Adenosine receptor A1 | 1 |
| 20408530 | 10.1021/jm901785w | Adenosine receptor A2a | 1 |
| 22142423 | 10.1021/jm201229j | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine