Compound Detail
CHEMBL3114157
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Basic Information
| ChEMBL ID | CHEMBL3114157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBUNUXPUIDFPEV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
445.8
MW (Da)
4.99
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 4.79 | 4.79 | 16400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2800.0 | nM | 5.55 | Displacement of [3H]-HEMADO from human adenosine A3 receptor expressed in CHO ce... | 24518296 |
| Adenosine receptor A2a | Ki | = | 16400.0 | nM | 4.79 | Displacement of [3H]-NECA from human adenosine A2A receptor expressed in CHO cel... | 24518296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24518296 | 10.1016/j.bmc.2014.01.018 | Adenosine receptor A1 | 1 |
| 24518296 | 10.1016/j.bmc.2014.01.018 | Adenosine receptors; A1 & A3 | 1 |
| 24518296 | 10.1016/j.bmc.2014.01.018 | Adenosine receptor A2b | 1 |
| 24518296 | 10.1016/j.bmc.2014.01.018 | Adenosine receptor A2a | 1 |
| 24518296 | 10.1016/j.bmc.2014.01.018 | Unchecked | 1 |
| 24518296 | 10.1016/j.bmc.2014.01.018 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine