Compound Detail
CHEMBL225459
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Nc1nc(OCCc2c[nH]c3cc(Br)ccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL225459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXLUZSPXALFOBX-NVQRDWNXSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
505.3
MW (Da)
0.89
ALogP
10
HBA
5
HBD
164.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.4
Ki 3 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | EC50 | 7.4 | 7.4 | 39.7 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 6.96 | 6.925 | 109.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.6 | 6.6 | 253.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | EC50 | = | 39.7 | nM | 7.4 | Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed... | 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 A2b | EC50 | = | 109.0 | nM | 6.96 | Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed... | 17378544 |
| Adenosine receptor A2b | EC50 | = | 128.0 | nM | 6.89 | Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed... | 17378544 |
| Adenosine receptor A2a | Ki | = | 150.0 | nM | 6.82 | Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO... | 17378544 |
| Adenosine receptor A1 | Ki | = | 253.0 | nM | 6.6 | Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells | 17378544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378544 | 10.1021/jm061278q | Adenosine receptor A1 | 2 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A2a | 2 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A3 | 2 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A2b | 2 |
| 18321038 | 10.1021/jm701442d | Adenosine receptor A2b | 2 |
Data from ChEMBL 36 via Core Engine