Compound Detail
CHEMBL98659
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CCCNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
Basic Information
| ChEMBL ID | CHEMBL98659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOZFXTLKGLGATP-UBEDBUPSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
-1.65
ALogP
12
HBA
5
HBD
186.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 50.0 | nM | 7.3 | Receptor binding affinity for the adenosine A2A receptor was determined using [3... | 12270178 |
| Adenosine receptor A2a | Ki | = | 120.0 | nM | 6.92 | Receptor binding affinity for the adenosine A2A receptor were determined using [... | 12270178 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12270178 | 10.1016/s0960-894x(02)00609-1 | Adenosine receptor A2a | 2 |
Data from ChEMBL 36 via Core Engine