Compound Detail
CHEMBL302344
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Basic Information
| ChEMBL ID | CHEMBL302344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBCDFVYWAHQNAA-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
220.2
MW (Da)
0.53
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.19 | 6.19 | 639.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 6.01 | 6.01 | 965.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.25 | 5.105 | 5570.0 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 639.0 | nM | 6.19 | Inhibition of [125I]I-AB-MECA binding to human Adenosine A3 receptor | 12014951 |
| Adenosine receptor A2b | Ki | = | 965.0 | nM | 6.01 | Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin... | 12014951 |
| Adenosine receptor A1 | Ki | = | 5570.0 | nM | 5.25 | Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in H... | 12014951 |
| Adenosine receptor A1 | Ki | = | 11000.0 | nM | 4.96 | Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [... | 8230124 |
| Adenosine A2 receptor | Ki | = | 13000.0 | nM | 4.89 | Binding affinity against Adenosine A2 receptor in rat striatal membranes using [... | 8230124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8230124 | 10.1021/jm00074a015 | Adenosine receptor A1 | 1 |
| 8230124 | 10.1021/jm00074a015 | Adenosine A2 receptor | 1 |
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A2b | 1 |
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A1 | 1 |
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A2a | 1 |
| 12014951 | 10.1021/jm0104318 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine