Compound Detail
CHEMBL271685
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CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL271685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMIMJVOBTNOQRS-MOROJQBDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
483.4
MW (Da)
2.17
ALogP
9
HBA
3
HBD
116.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.67 | 7.67 | 21.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 21.3 | nM | 7.67 | Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cel... | 18255292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18255292 | 10.1016/j.bmcl.2008.01.070 | Adenosine receptor A1 | 2 |
| 18255292 | 10.1016/j.bmcl.2008.01.070 | Adenosine receptor A2a | 2 |
| 18255292 | 10.1016/j.bmcl.2008.01.070 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine