Compound Detail
CHEMBL387324
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Nc1nc(OCCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL387324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZCKGCMWUBEJIH-NVQRDWNXSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
415.4
MW (Da)
0.42
ALogP
10
HBA
4
HBD
148.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.45 | 6.45 | 352.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.29 | 6.29 | 519.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.69 | 5.69 | 2060.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 170.0 | nM | 6.77 | Binding affinity towards adenosine A2A receptor in rat brain striatum | 11170643 |
| Adenosine receptor A3 | Ki | = | 352.0 | nM | 6.45 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... | 17378544 |
| Adenosine receptor A2a | Ki | = | 519.0 | nM | 6.29 | Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO... | 17378544 |
| Adenosine receptor A1 | Ki | = | 2060.0 | nM | 5.69 | Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells | 17378544 |
| Adenosine receptor A1 | Ki | = | 2400.0 | nM | 5.62 | Binding affinity towards adenosine A1 receptor in rat brain cortex | 11170643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378544 | 10.1021/jm061278q | Adenosine receptor A3 | 2 |
| 11170643 | 10.1021/jm0003642 | Adenosine receptor A1 | 1 |
| 11170643 | 10.1021/jm0003642 | Adenosine receptor A2a | 1 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A1 | 1 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A2a | 1 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine