Compound Detail
CHEMBL2030704
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Basic Information
| ChEMBL ID | CHEMBL2030704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAOPWECJKRPNMG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
362.8
MW (Da)
3.95
ALogP
6
HBA
0
HBD
65.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.3
IC50 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.3 | 7.3 | 50.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.15 | 6.15 | 702.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | IC50 | = | 2.11 | nM | 8.68 | Antagonist activity at human A2B receptor expressed in CHO cells assessed as inh... | 22257095 |
| Adenosine receptor A2a | Ki | = | 50.6 | nM | 7.3 | Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell... | 22257095 |
| Adenosine receptor A3 | Ki | = | 702.0 | nM | 6.15 | Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO ... | 22257095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22257095 | 10.1021/jm201177b | Adenosine receptor A2b | 3 |
| 22257095 | 10.1021/jm201177b | Adenosine receptor A3 | 1 |
| 22257095 | 10.1021/jm201177b | Adenosine receptor A2a | 1 |
| 22257095 | 10.1021/jm201177b | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine