Compound Detail
CHEMBL133591
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Basic Information
| ChEMBL ID | CHEMBL133591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDLILMGMLIFWHR-KVQFHVITSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
-0.24
ALogP
9
HBA
4
HBD
131.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 9.72 | 9.495 | 0.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.19 | nM | 9.72 | Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-... | 11708915 |
| Adenosine receptor A3 | Ki | = | 0.54 | nM | 9.27 | Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells | 11708915 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11708915 | 10.1021/jm010232o | Adenosine receptor A3 | 3 |
| 11708915 | 10.1021/jm010232o | Adenosine receptor A1 | 1 |
| 11708915 | 10.1021/jm010232o | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine