Compound Detail
CHEMBL112756
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 | CHEMBL112756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFVHCJSDSWWYEY-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
3.70
ALogP
5
HBA
0
HBD
52.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.75
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 7.75 | 7.6775 | 18.0 | 4 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.7 | 7.39 | 19.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | IC50 | = | 15.0 | nM | 7.82 | Antagonist activity at human A2B receptor expressed in CHO cells assessed as inh... | 22257095 |
| Adenosine receptor A1 | Ki | = | 18.0 | nM | 7.75 | Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cor... | 11462973 |
| Adenosine receptor A1 | Ki | = | 18.0 | nM | 7.75 | Binding affinity to bovine adenosine A1 receptor | 20937560 |
| Adenosine receptor A1 | Ki | = | 19.95 | nM | 7.7 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 16279775 |
| Adenosine receptor A1 | Ki | = | 24.7 | nM | 7.61 | Intrinsic activity towards Adenosine A1 receptor as displacement of [3H]DPCPX fr... | 11462973 |
| Adenosine receptor A1 | Ki | = | 25.0 | nM | 7.6 | Intrinsic activity towards Adenosine A1 receptor as displacement of [3H]DPCPX fr... | 11462973 |
| Adenosine receptor A1 | Ki | = | 83.0 | nM | 7.08 | Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cell... | 22257095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11462973 | 10.1021/jm001054m | Adenosine receptor A1 | 4 |
| 11462973 | 10.1021/jm001054m | Adenosine receptor A2a | 1 |
| 11462973 | 10.1021/jm001054m | Adenosine receptor A3 | 1 |
| 16279775 | 10.1021/jm050407k | Adenosine receptor A1 | 1 |
| 20937560 | 10.1016/j.bmc.2010.09.043 | Adenosine receptor A3 | 1 |
| 20937560 | 10.1016/j.bmc.2010.09.043 | Unchecked | 1 |
| 20937560 | 10.1016/j.bmc.2010.09.043 | Adenosine receptor A1 | 1 |
| 22257095 | 10.1021/jm201177b | Adenosine receptor A3 | 1 |
| 22257095 | 10.1021/jm201177b | Adenosine receptor A2b | 1 |
| 22257095 | 10.1021/jm201177b | Adenosine receptor A2a | 1 |
| 22257095 | 10.1021/jm201177b | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine