Compound Detail
CHEMBL2181968
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OC[C@H]1O[C@@H](n2cnc3c(C(F)(F)F)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2181968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKMBHSMWAQUBRZ-LSCFUAHRSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
439.4
MW (Da)
1.11
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.8
Kd 1 meas. best 9.8
Ki 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
| Adenosine receptor A3 CHEMBL256 | Kd | 9.8 | 9.8 | 0.2 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | IC50 | = | 0.16 | nM | 9.8 | Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... | 22468757 |
| Adenosine receptor A3 | Kd | = | 0.1585 | nM | 9.8 | Antagonist activity at human recombinant adenosine A3 receptor expressed in HEK2... | 22468757 |
| Adenosine receptor A3 | Ki | = | 32.0 | nM | 7.5 | Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... | 22468757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22468757 | 10.1021/jm300087j | Adenosine receptor A3 | 3 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A2a | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A1 | 1 |
| 22468757 | 10.1021/jm300087j | Unchecked | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptors; A1 & A3 | 1 |
Data from ChEMBL 36 via Core Engine