Compound Detail
CHEMBL318251
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL318251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVUXPVPCALOADS-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
327.7
MW (Da)
3.15
ALogP
6
HBA
1
HBD
85.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.86
IC50 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.86 | 7.86 | 13.9 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.44 | 7.44 | 36.3 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.28 | 7.28 | 52.2 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 5.58 | 5.58 | 2650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 13.9 | nM | 7.86 | In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [1... | 8863790 |
| Adenosine receptor A3 | Ki | = | 13.9 | nM | 7.86 | Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CH... | 16821770 |
| Adenosine receptor A2a | Ki | = | 36.3 | nM | 7.44 | Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membr... | 8863790 |
| Adenosine receptor A1 | Ki | = | 52.2 | nM | 7.28 | Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex m... | 8863790 |
| Adenosine receptor A2b | IC50 | = | 2650.0 | nM | 5.58 | Inhibition of 50 uM 5`-(N-ethylcarboxamido)adenosine induced cAMP production in ... | 9667972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8863790 | 10.1021/jm960482i | Unchecked | 2 |
| 9667972 | 10.1021/jm980094b | Adenosine receptor A2b | 2 |
| 8863790 | 10.1021/jm960482i | Adenosine receptor A1 | 1 |
| 8863790 | 10.1021/jm960482i | Adenosine receptor A2a | 1 |
| 8863790 | 10.1021/jm960482i | Adenosine receptor A3 | 1 |
| 16821770 | 10.1021/jm051112+ | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine