Compound Detail
CHEMBL133387
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 | CHEMBL133387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGCJNWSEWOWGRS-UHFFFAOYSA-N |
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
554.8
MW (Da)
1.73
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.85
EC50 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.85 | 8.3083 | 1.4 | 6 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 8.48 | 8.48 | 3.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1.4 | nM | 8.85 | Binding affinity towards human Adenosine A3 receptor wild type | 12238926 |
| Adenosine receptor A3 | Ki | = | 1.6 | nM | 8.8 | Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells | 11708915 |
| Adenosine receptor A3 | Ki | = | 2.1 | nM | 8.68 | Affinity for human Adenosine A3 receptor expressed in CHO cell | 12238926 |
| Adenosine receptor A3 | Ki | = | 2.1 | nM | 8.68 | Binding affinity towards Adenosine A3 receptor (W243 A mutant receptor) | 12238926 |
| Adenosine receptor A3 | EC50 | = | 3.3 | nM | 8.48 | Effect on forskolin-stimulated cyclic AMP production in intact chinese hamster o... | 12238926 |
| Adenosine receptor A3 | Ki | = | 9.9 | nM | 8.0 | Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-... | 11708915 |
| Adenosine receptor A3 | Ki | = | 143.0 | nM | 6.84 | Binding affinity towards Adenosine A3 receptor (H95A mutant receptor) | 12238926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238926 | 10.1021/jm020211+ | Adenosine receptor A3 | 6 |
| 11708915 | 10.1021/jm010232o | Adenosine receptor A3 | 2 |
Data from ChEMBL 36 via Core Engine