Compound Detail
CHEMBL2063640
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Basic Information
| ChEMBL ID | CHEMBL2063640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCHYNEBURMLCDS-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
2.66
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.56
Kd 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 5.77 | 5.77 | 1698.2 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.56 | 5.56 | 2740.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.96 | 4.96 | 11000.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 4.92 | 4.92 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 1698.24 | nM | 5.77 | Potentiation of forskolin-induced CFTR deltaF508 mutant expressed in FRT cells c... | 22889557 |
| Adenosine receptor A2a | Ki | = | 2740.0 | nM | 5.56 | Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in ra... | 9258367 |
| Adenosine receptor A2a | Ki | = | 2740.0 | nM | 5.56 | Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striata... | 8709132 |
| Adenosine receptor A1 | Ki | = | 11000.0 | nM | 4.96 | Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat b... | 9258367 |
| Adenosine receptor A1 | Ki | = | 11000.0 | nM | 4.96 | Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membra... | 8709132 |
| Adenosine receptor A3 | Ki | = | 12000.0 | nM | 4.92 | Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor. | 9258367 |
| Adenosine receptor A3 | Ki | = | 12000.0 | nM | 4.92 | Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in... | 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 |
| 22889557 | 10.1016/j.ejmech.2012.07.017 | Unchecked | 1 |
| 22889557 | 10.1016/j.ejmech.2012.07.017 | Voltage-gated L-type calcium channel | 1 |
Data from ChEMBL 36 via Core Engine