Compound Detail
CHEMBL602950
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Basic Information
| ChEMBL ID | CHEMBL602950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLQXWMXBRZGYCZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
408.9
MW (Da)
5.54
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.21 | 6.21 | 619.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane | 20188574 |
| Adenosine receptor A3 | Ki | = | 619.0 | nM | 6.21 | Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cel... | 20188574 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20188574 | 10.1016/j.bmc.2010.01.072 | Adenosine receptor A2b | 2 |
| 20188574 | 10.1016/j.bmc.2010.01.072 | Adenosine receptor A2a | 2 |
| 20188574 | 10.1016/j.bmc.2010.01.072 | Adenosine receptor A3 | 1 |
| 20188574 | 10.1016/j.bmc.2010.01.072 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine