Compound Detail
CHEMBL3828658
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Basic Information
| ChEMBL ID | CHEMBL3828658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIDPBCDCDVIDRH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
2.34
ALogP
8
HBA
1
HBD
85.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.43 | 6.43 | 370.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.33 | 6.33 | 464.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 6.18 | 6.18 | 663.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 370.0 | nM | 6.43 | Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membra... | 27485602 |
| Adenosine receptor A2a | Ki | = | 464.0 | nM | 6.33 | Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membr... | 27485602 |
| Adenosine receptor A2b | Ki | = | 663.0 | nM | 6.18 | Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expres... | 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 |
Data from ChEMBL 36 via Core Engine