Compound Detail
CHEMBL199446
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Basic Information
| ChEMBL ID | CHEMBL199446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTTHALQEWXGENA-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
2.39
ALogP
6
HBA
2
HBD
98.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 8.4
Ki 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Kd | 8.4 | 8.325 | 4.0 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.83 | 7.83 | 14.8 | 1 |
| Adenosine receptor A2a CHEMBL302 | Kd | 7.29 | 7.29 | 51.3 | 1 |
| Adenosine receptor A2a CHEMBL251 | Kd | 7.24 | 7.24 | 57.5 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.19 | 7.19 | 64.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 3.02 | nM | 8.52 | Binding affinity to recombinant human adenosine A2B receptor | 16392813 |
| Adenosine receptor A2b | Kd | = | 3.981 | nM | 8.4 | Antagonist potency at cloned recombinant human adenosine A2B receptor transfecte... | 16392813 |
| Adenosine receptor A2b | Kd | = | 5.623 | nM | 8.25 | Antagonist potency against adenosine A2B receptor of guinea pig thoracic aortic ... | 16392813 |
| Adenosine receptor A1 | Ki | = | 14.79 | nM | 7.83 | Binding affinity to recombinant human adenosine A1 receptor | 16392813 |
| Adenosine receptor A2a | Kd | = | 51.29 | nM | 7.29 | Antagonist potency against adenosine A2A receptor of Sprague-Dawley rat aortic s... | 16392813 |
| Adenosine receptor A2a | Kd | = | 57.54 | nM | 7.24 | Antagonist potency at cloned recombinant human adenosine A2A receptor transfecte... | 16392813 |
| Adenosine receptor A2a | Ki | = | 64.57 | nM | 7.19 | Binding affinity to recombinant human adenosine A2A receptor | 16392813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A2b | 5 |
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A2a | 4 |
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A3 | 1 |
| 16392813 | 10.1021/jm0506221 | Adenosine A2 receptor | 1 |
| 16392813 | 10.1021/jm0506221 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine