Compound Detail
CHEMBL405901
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Basic Information
| ChEMBL ID | CHEMBL405901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVDURWNMLXKWGS-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
288.3
MW (Da)
0.71
ALogP
6
HBA
2
HBD
101.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.31 | 7.31 | 49.0 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.75 | 6.75 | 178.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.3 | 6.3 | 496.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 49.0 | nM | 7.31 | Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expr... | 18321039 |
| Adenosine receptor A2b | Ki | = | 49.0 | nM | 7.31 | Antagonist activity against human adenosine A2B receptor | 20537438 |
| Adenosine receptor A1 | Ki | = | 178.0 | nM | 6.75 | Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed i... | 18321039 |
| Adenosine receptor A1 | Ki | = | 178.0 | nM | 6.75 | Antagonist activity against human adenosine A1 receptor | 20537438 |
| Adenosine receptor A2a | Ki | = | 496.0 | nM | 6.3 | Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expr... | 18321039 |
| Adenosine receptor A2a | Ki | = | 496.0 | nM | 6.3 | Antagonist activity against human adenosine A2A receptor | 20537438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18321039 | 10.1021/jm7014815 | Unchecked | 3 |
| 18321039 | 10.1021/jm7014815 | Adenosine receptor A2b | 1 |
| 18321039 | 10.1021/jm7014815 | Adenosine receptor A1 | 1 |
| 18321039 | 10.1021/jm7014815 | Adenosine receptor A2a | 1 |
| 18321039 | 10.1021/jm7014815 | Adenosine receptor A3 | 1 |
| 20537438 | 10.1016/j.ejmech.2010.04.039 | Adenosine receptor A2b | 1 |
| 20537438 | 10.1016/j.ejmech.2010.04.039 | Adenosine receptor A2a | 1 |
| 20537438 | 10.1016/j.ejmech.2010.04.039 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine