Compound Detail
CHEMBL2163561
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COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2163561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOTIHNLKQLTTCS-XNIJJKJLSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
477.8
MW (Da)
1.87
ALogP
12
HBA
3
HBD
150.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.44
EC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.35 | 6.35 | 450.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | EC50 | 6.28 | 6.065 | 520.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 36.0 | nM | 7.44 | Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A1AR | 22738238 |
| Adenosine receptor A3 | Ki | = | 450.0 | nM | 6.35 | Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A3AR | 22738238 |
| Adenosine receptor A1 | EC50 | = | 520.0 | nM | 6.28 | Agonist activity at human A1AR assessed as induction of Ca2+ ion mobilization by... | 22738238 |
| Adenosine receptor A1 | EC50 | = | 1400.0 | nM | 5.85 | Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibit... | 22738238 |
| Adenosine receptor A2a | Ki | = | 4700.0 | nM | 5.33 | Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A2AR | 22738238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22738238 | 10.1021/jm3004834 | Mus musculus | 8 |
| 22738238 | 10.1021/jm3004834 | Adenosine receptor A1 | 3 |
| 22738238 | 10.1021/jm3004834 | Unchecked | 2 |
| 22738238 | 10.1021/jm3004834 | Adenosine receptor A3 | 1 |
| 22738238 | 10.1021/jm3004834 | Adenosine receptor A2a | 1 |
| 22738238 | 10.1021/jm3004834 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine