Compound Detail
CHEMBL361687
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Basic Information
| ChEMBL ID | CHEMBL361687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFRLPQNSZFWXSR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
2.48
ALogP
9
HBA
2
HBD
100.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK2... | 19109019 |
| Adenosine receptor A2a | Ki | = | 55.0 | nM | 7.26 | Binding affinity against Adenosine A2a receptor determined using [3H]ZM-241385 a... | 15341934 |
| Adenosine receptor A1 | Ki | = | 2600.0 | nM | 5.58 | Binding affinity against Adenosine A1 receptor from rat cerebral cortex was dete... | 15341934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341934 | 10.1016/j.bmcl.2004.07.048 | Adenosine receptor A2a | 1 |
| 15341934 | 10.1016/j.bmcl.2004.07.048 | Adenosine receptor A1 | 1 |
| 15341934 | 10.1016/j.bmcl.2004.07.048 | Mus musculus | 1 |
| 19109019 | 10.1016/j.bmcl.2008.11.075 | Adenosine receptor A2a | 1 |
| 19109019 | 10.1016/j.bmcl.2008.11.075 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine