Compound Detail
CHEMBL3827598
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Basic Information
| ChEMBL ID | CHEMBL3827598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKTVRWXNIYLETN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
3.44
ALogP
9
HBA
0
HBD
77.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.25 | 7.25 | 56.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.27 | 6.27 | 539.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.99 | 5.99 | 1030.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.98 | 5.98 | 1050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 56.0 | nM | 7.25 | Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membra... | 27485602 |
| Adenosine receptor A1 | Ki | = | 539.0 | nM | 6.27 | Displacement of [3H]CCPA from recombinant human adenosine receptor A1 expressed ... | 27485602 |
| Adenosine receptor A2a | Ki | = | 1030.0 | nM | 5.99 | Displacement of [3H]MSX2 from recombinant human adenosine receptor A2a expressed... | 27485602 |
| Adenosine receptor A2a | Ki | = | 1050.0 | nM | 5.98 | Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membr... | 27485602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27485602 | 10.1016/j.bmc.2016.07.028 | Adenosine receptor A1 | 4 |
| 27485602 | 10.1016/j.bmc.2016.07.028 | Adenosine receptor A2a | 4 |
| 27485602 | 10.1016/j.bmc.2016.07.028 | Adenosine receptor A2b | 4 |
| 27485602 | 10.1016/j.bmc.2016.07.028 | Adenosine receptor A3 | 4 |
| 27485602 | 10.1016/j.bmc.2016.07.028 | Unchecked | 3 |
| 27485602 | 10.1016/j.bmc.2016.07.028 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine