Compound Detail
CHEMBL2113271
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N=C(N)Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDUQRAUYJHCRJD-NVQRDWNXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
-0.15
ALogP
10
HBA
7
HBD
200.4
PSA (Ų)
0.14
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 7.13 | 7.13 | 73.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.56 | 6.56 | 277.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 73.6 | nM | 7.13 | Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells | 17378544 |
| Adenosine receptor A3 | Ki | = | 90.0 | nM | 7.05 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... | 17378544 |
| Adenosine receptor A2a | Ki | = | 277.0 | nM | 6.56 | Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO... | 17378544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378544 | 10.1021/jm061278q | Adenosine receptor A3 | 2 |
| 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