Compound Detail
CHEMBL398543
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C[C@@]1(O)[C@H](O)[C@@H](COC(=S)NCc2ccccc2)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21
Basic Information
| ChEMBL ID | CHEMBL398543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRSAGONULJGHQI-ZACNCZFRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
1.13
ALogP
11
HBA
4
HBD
135.8
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL4975 | Ki | 5.57 | 5.57 | 2703.0 | 1 |
| A1 adenosine receptor CHEMBL1075029 | Ki | 5.01 | 5.01 | 9800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 2703.0 | nM | 5.57 | Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane | 17933541 |
| A1 adenosine receptor | Ki | = | 9800.0 | nM | 5.01 | Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane | 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