Compound Detail
CHEMBL2112340
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Basic Information
| ChEMBL ID | CHEMBL2112340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFWIGOWQBVQBSF-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
2.54
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.03 | 6.03 | 940.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.27 | 5.27 | 5390.0 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.42 | 4.42 | 38300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 940.0 | nM | 6.03 | Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor. | 9258367 |
| Adenosine receptor A3 | Ki | = | 940.0 | nM | 6.03 | Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in... | 8709132 |
| Adenosine receptor A1 | Ki | = | 5390.0 | nM | 5.27 | Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat b... | 9258367 |
| Adenosine receptor A1 | Ki | = | 5390.0 | nM | 5.27 | Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membra... | 8709132 |
| Adenosine receptor A2a | Ki | = | 38300.0 | nM | 4.42 | Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in ra... | 9258367 |
| Adenosine receptor A2a | Ki | = | 38300.0 | nM | 4.42 | Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striata... | 8709132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9258367 | 10.1021/jm970091j | Adenosine receptor A1 | 1 |
| 9258367 | 10.1021/jm970091j | Adenosine receptor A2a | 1 |
| 9258367 | 10.1021/jm970091j | Adenosine receptor A3 | 1 |
| 9258367 | 10.1021/jm970091j | Unchecked | 1 |
| 8709132 | 10.1021/jm9600205 | Adenosine receptor A1 | 1 |
| 8709132 | 10.1021/jm9600205 | Adenosine receptor A2a | 1 |
| 8709132 | 10.1021/jm9600205 | Adenosine receptor A3 | 1 |
| 8709132 | 10.1021/jm9600205 | Voltage-gated L-type calcium channel | 1 |
Data from ChEMBL 36 via Core Engine