Compound Detail
CHEMBL2070880
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Basic Information
| ChEMBL ID | CHEMBL2070880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLHXAPRRXSENQQ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
1.14
ALogP
9
HBA
3
HBD
127.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.58
Ki 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 6.58 | 6.58 | 262.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 5.62 | 5.62 | 2428.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 65.0 | nM | 7.19 | Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in C... | 22568637 |
| Adenosine receptor A3 | IC50 | = | 262.0 | nM | 6.58 | Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... | 22568637 |
| Adenosine receptor A2b | IC50 | = | 2428.0 | nM | 5.62 | Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... | 22568637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22568637 | 10.1021/jm300323t | Adenosine receptor A3 | 2 |
| 22568637 | 10.1021/jm300323t | Adenosine receptor A1 | 1 |
| 22568637 | 10.1021/jm300323t | Adenosine receptor A2a | 1 |
| 22568637 | 10.1021/jm300323t | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine