Compound Detail
CHEMBL5175945
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCCC(C)C)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL5175945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBUDWDJHOPLKCB-ZFDFLGGNSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
1.65
ALogP
11
HBA
5
HBD
163.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.54
EC50 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 7.31 | 7.235 | 49.4 | 2 |
| Adenosine receptor A1 CHEMBL3688 | Ki | 6.32 | 6.32 | 480.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.31 | 5.31 | 4860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.87 | nM | 8.54 | Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide f... | 34844790 |
| Adenosine receptor A3 | Ki | = | 5.03 | nM | 8.3 | Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide fro... | 34844790 |
| Adenosine receptor A3 | EC50 | = | 49.4 | nM | 7.31 | Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cell... | 34844790 |
| Adenosine receptor A3 | EC50 | = | 69.2 | nM | 7.16 | Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cell... | 34844790 |
| Adenosine receptor A1 | Ki | = | 480.0 | nM | 6.32 | Displacement of [3H] N6-R-phenylisopropyladenosine from mouse A1A receptor stabl... | 34844790 |
| Adenosine receptor A2a | Ki | = | 4860.0 | nM | 5.31 | Displacement of [3H]-2-p-2-(carboxyethyl)phenyl-ethylamino-5'-N-ethylcarboxamido... | 34844790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34844790 | 10.1016/j.ejmech.2021.113983 | Adenosine receptor A3 | 6 |
| 34844790 | 10.1016/j.ejmech.2021.113983 | Adenosine receptor A1 | 2 |
| 34844790 | 10.1016/j.ejmech.2021.113983 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine