Compound Detail
CHEMBL5203255
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL5203255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXUMVOXGLOSYAM-SASJIJFGSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
549.1
MW (Da)
2.62
ALogP
9
HBA
4
HBD
125.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.19
Ki 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL1075269 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.47 | 8.47 | 3.4 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 7.19 | 7.19 | 64.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1.91 | nM | 8.72 | Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide fro... | 34844790 |
| Adenosine receptor A3 | Ki | = | 3.37 | nM | 8.47 | Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide f... | 34844790 |
| Adenosine receptor A3 | EC50 | = | 64.0 | nM | 7.19 | Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cell... | 34844790 |
| Adenosine receptor A3 | EC50 | = | 64.9 | nM | 7.19 | Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cell... | 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