Compound Detail
CHEMBL100195
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Basic Information
| ChEMBL ID | CHEMBL100195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGFSFQGWINXFDC-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
470.9
MW (Da)
4.43
ALogP
8
HBA
2
HBD
123.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 7.7 | 7.285 | 19.9 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.48 | 7.48 | 32.9 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.34 | 7.19 | 45.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 19.9 | nM | 7.7 | Binding affinity was determined in radioligand binding assay at rat striatal Ade... | 9667972 |
| Adenosine receptor A3 | Ki | = | 32.9 | nM | 7.48 | In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [1... | 8863790 |
| Adenosine receptor A3 | Ki | = | 32.9 | nM | 7.48 | Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells... | 9667972 |
| Adenosine receptor A1 | Ki | = | 45.9 | nM | 7.34 | Binding affinity was determined in radioligand binding assay at rat brain adenos... | 9667972 |
| Adenosine receptor A1 | Ki | = | 91.3 | nM | 7.04 | Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex m... | 8863790 |
| Adenosine receptor A2a | Ki | = | 135.0 | nM | 6.87 | Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membr... | 8863790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8863790 | 10.1021/jm960482i | Unchecked | 2 |
| 9667972 | 10.1021/jm980094b | Unchecked | 2 |
| 8863790 | 10.1021/jm960482i | Adenosine receptor A1 | 1 |
| 8863790 | 10.1021/jm960482i | Adenosine receptor A2a | 1 |
| 8863790 | 10.1021/jm960482i | Adenosine receptor A3 | 1 |
| 9667972 | 10.1021/jm980094b | Adenosine receptor A1 | 1 |
| 9667972 | 10.1021/jm980094b | Adenosine receptor A2a | 1 |
| 9667972 | 10.1021/jm980094b | Adenosine receptor A3 | 1 |
| 9667972 | 10.1021/jm980094b | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine