Compound Detail
CHEMBL222945
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Nc1nc(OCCc2cc[nH]c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL222945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBDCLFIHFXHMSJ-SDBHATRESA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
1
Known Names
Molecular Properties
376.4
MW (Da)
-1.03
ALogP
10
HBA
5
HBD
164.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.02
EC50 1 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 7.02 | 7.02 | 95.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.98 | 6.98 | 104.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.66 | 6.66 | 218.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 5.59 | 5.59 | 2580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 95.0 | nM | 7.02 | Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO... | 17378544 |
| Adenosine receptor A3 | Ki | = | 104.0 | nM | 6.98 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... | 17378544 |
| Adenosine receptor A1 | Ki | = | 218.0 | nM | 6.66 | Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells | 17378544 |
| Adenosine receptor A2b | EC50 | = | 2580.0 | nM | 5.59 | Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed... | 17378544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378544 | 10.1021/jm061278q | Adenosine receptor A3 | 2 |
| 18321038 | 10.1021/jm701442d | Adenosine receptor A2b | 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