Compound Detail
CHEMBL162808
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Basic Information
| ChEMBL ID | CHEMBL162808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYRRVQLSJUPHPO-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
273.4
MW (Da)
3.33
ALogP
4
HBA
1
HBD
54.9
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.04
IC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.04 | 6.04 | 920.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.6 | 5.6 | 2535.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 920.0 | nM | 6.04 | Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical... | 11262085 |
| Adenosine receptor A2a | Ki | = | 1300.0 | nM | 5.89 | Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A recept... | 11262085 |
| Adenosine receptor A3 | Ki | = | 2100.0 | nM | 5.68 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK ... | 11262085 |
| Unchecked | IC50 | = | 2535.0 | nM | 5.6 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24075144 | 10.1016/j.bmc.2013.08.048 | Mycobacterium tuberculosis | 3 |
| 11262085 | 10.1021/jm0003945 | Adenosine receptor A1 | 1 |
| 11262085 | 10.1021/jm0003945 | Adenosine receptor A2a | 1 |
| 11262085 | 10.1021/jm0003945 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine