Compound Detail
CHEMBL398272
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Basic Information
| ChEMBL ID | CHEMBL398272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPNLXWRCDBORLG-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
2.05
ALogP
8
HBA
1
HBD
87.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.05
IC50 1 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.05 | 9.05 | 0.9 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 6.99 | 6.99 | 103.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.66 | 6.66 | 218.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expr... | 18189346 |
| Adenosine receptor A2a | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... | 18307292 |
| Adenosine receptor A2a | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H]ZM241385 from rat recombinant adenosine A2A receptor express... | 18189346 |
| Adenosine receptor A2a | IC50 | = | 103.0 | nM | 6.99 | Antagonist activity at human adenosine A2A receptor by cAMP assay | 18307292 |
| Adenosine receptor A1 | Ki | = | 218.0 | nM | 6.66 | Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed... | 18189346 |
| Adenosine receptor A1 | Ki | = | 220.0 | nM | 6.66 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... | 18307292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18189346 | 10.1021/jm070623o | Adenosine receptor A2a | 2 |
| 18307292 | 10.1021/jm701185v | Adenosine receptor A2a | 2 |
| 18189346 | 10.1021/jm070623o | Adenosine receptor A1 | 1 |
| 18189346 | 10.1021/jm070623o | Unchecked | 1 |
| 18189346 | 10.1021/jm070623o | Rattus norvegicus | 1 |
| 18307292 | 10.1021/jm701185v | Adenosine receptor A1 | 1 |
| 18307292 | 10.1021/jm701185v | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine