Compound Detail
CHEMBL176551
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Basic Information
| ChEMBL ID | CHEMBL176551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITCAHRKJDUXOHO-WGJBVEHFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
0.04
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 9.32 | 9.32 | 0.5 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 6.99 | 6.99 | 103.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.64 | 6.64 | 229.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.48 | nM | 9.32 | Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A1 receptor in C... | 16366590 |
| Adenosine receptor A3 | Ki | = | 103.0 | nM | 6.99 | Binding affinity to rat adenosine A3 receptor in CHO cells | 16366590 |
| Adenosine receptor A3 | Ki | = | 229.0 | nM | 6.64 | Binding affinity to human adenosine A3 receptor in CHO cells | 16366590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16366590 | 10.1021/jm050726b | Adenosine receptor A3 | 3 |
| 2999397 | 10.1021/jm00149a016 | Alpha-1A adrenergic receptor | 1 |
| 2999397 | 10.1021/jm00149a016 | ADMET | 1 |
| 16366590 | 10.1021/jm050726b | Adenosine receptor A1 | 1 |
| 16366590 | 10.1021/jm050726b | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine