Compound Detail
CHEMBL99052
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Nc1nc(-c2cnn(CCC3CCCCC3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL99052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTOIUXZTJYMLMD-VGKBRBPRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
0.85
ALogP
11
HBA
4
HBD
157.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.46 | 5.46 | 3430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 1100.0 | nM | 5.96 | Receptor binding affinity for the adenosine A2A receptor was determined using [3... | 12270178 |
| Adenosine receptor A2a | Ki | = | 3430.0 | nM | 5.46 | 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