Compound Detail
CHEMBL258534
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@H](O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL258534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOAZCBPWCCREDO-OGPXJPENSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
438.4
MW (Da)
-0.75
ALogP
10
HBA
5
HBD
168.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.72
EC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 1.9 | nM | 8.72 | Binding affinity against Human recombinant Adenosine A1 receptor stably transfec... | 12109910 |
| Adenosine receptor A3 | Ki | = | 5.5 | nM | 8.26 | Binding affinity against Human recombinant Adenosine A3 receptor stably transfec... | 12109910 |
| Adenosine receptor A2a | Ki | = | 39.0 | nM | 7.41 | Binding affinity against Human recombinant Adenosine A2A receptor stably transfe... | 12109910 |
| Adenosine receptor A2b | EC50 | = | 2400.0 | nM | 5.62 | Receptor-stimulated activity in CHO cells stably transfected with Human recombin... | 12109910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18321038 | 10.1021/jm701442d | Adenosine receptor A2b | 2 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptor A1 | 1 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptor A2a | 1 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptor A3 | 1 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptor A2b | 1 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptors; A1 & A3 | 1 |
| 12109910 | 10.1021/jm0109762 | Adenosine receptors; A2a & A3 | 1 |
Data from ChEMBL 36 via Core Engine