Compound Detail
CHEMBL122396
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Basic Information
| ChEMBL ID | CHEMBL122396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCWROVBBUOSFGD-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
3.10
ALogP
7
HBA
2
HBD
124.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.15
EC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 8.15 | 8.15 | 7.0 | 2 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.62 | 7.62 | 24.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.67 | 6.67 | 214.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 7.0 | nM | 8.15 | Binding affinity against human adenosine A1 receptor expressed in CHO cells usin... | 15239649 |
| Adenosine receptor A1 | Ki | = | 7.0 | nM | 8.15 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 22468757 |
| Adenosine receptor A2b | EC50 | = | 9.0 | nM | 8.05 | Agonistic activity against human adenosine A2B receptor expressed in CHO cells | 15239649 |
| Adenosine receptor A3 | Ki | = | 24.0 | nM | 7.62 | Binding affinity against human adenosine A3 receptor expressed on HEK293 cells u... | 15239649 |
| Adenosine receptor A3 | Ki | = | 24.0 | nM | 7.62 | Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... | 22468757 |
| Adenosine receptor A2a | Ki | = | 214.0 | nM | 6.67 | Binding affinity against human adenosine A2A receptor expressed in HEK293 cells ... | 15239649 |
| Adenosine receptor A2a | Ki | = | 214.0 | nM | 6.67 | Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expre... | 22468757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15239649 | 10.1021/jm049947s | Adenosine receptor A1 | 2 |
| 15239649 | 10.1021/jm049947s | Adenosine receptor A2a | 2 |
| 15239649 | 10.1021/jm049947s | Adenosine receptor A3 | 2 |
| 15239649 | 10.1021/jm049947s | Adenosine receptor A2b | 2 |
| 17201410 | 10.1021/jm061045z | Adenosine receptor A1 | 1 |
| 17201410 | 10.1021/jm061045z | ScN2a | 1 |
| 17201410 | 10.1021/jm061045z | Adenosine receptor A2a | 1 |
| 17201410 | 10.1021/jm061045z | Adenosine receptor A3 | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A2a | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A3 | 1 |
| 22468757 | 10.1021/jm300087j | Unchecked | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine