Compound Detail
CHEMBL254481
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C[C@@]1(O)[C@H](O)[C@@H](COC(=S)NC2CCCC2)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL254481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKXCMIIECVYXPF-VMEXJKBYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
511.1
MW (Da)
2.68
ALogP
10
HBA
4
HBD
126.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 7.1 | 6.095 | 80.0 | 2 |
| A1 adenosine receptor CHEMBL1075029 | Ki | 6.42 | 5.795 | 380.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 80.0 | nM | 7.1 | Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane | 17933541 |
| A1 adenosine receptor | Ki | = | 380.0 | nM | 6.42 | Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane | 17933541 |
| A1 adenosine receptor | Ki | = | 6845.0 | nM | 5.17 | Displacement of [3H]CGS21680 from adenosine A1 receptor in pig striatum membrane | 17933541 |
| Adenosine receptor A1 | Ki | = | 8092.0 | nM | 5.09 | Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membr... | 17933541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17933541 | 10.1016/j.bmc.2007.09.035 | Adenosine receptor A1 | 2 |
| 17933541 | 10.1016/j.bmc.2007.09.035 | A1 adenosine receptor | 2 |
Data from ChEMBL 36 via Core Engine