Compound Detail
CHEMBL1096410
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Basic Information
| ChEMBL ID | CHEMBL1096410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDFZOHZGNDMMPH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
5.38
ALogP
5
HBA
2
HBD
84.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.44 | 7.44 | 36.3 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.02 | 7.02 | 96.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 36.3 | nM | 7.44 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 20408530 |
| Adenosine receptor A2a | Ki | = | 96.0 | nM | 7.02 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 20408530 |
| Adenosine receptor A1 | Ki | = | 1700.0 | nM | 5.77 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 20408530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20408530 | 10.1021/jm901785w | Adenosine receptor A3 | 1 |
| 20408530 | 10.1021/jm901785w | Adenosine receptor A2a | 1 |
| 20408530 | 10.1021/jm901785w | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine