Compound Detail
CHEMBL522111
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CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(SC)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL522111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDEWERGSQOMPDJ-UOCLLMPSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
490.0
MW (Da)
2.66
ALogP
10
HBA
3
HBD
122.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.0 | 6.0 | 1010.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.18 | 5.18 | 6630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1010.0 | nM | 6.0 | Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO c... | 18752961 |
| Adenosine receptor A1 | Ki | = | 6630.0 | nM | 5.18 | Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells | 18752961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18752961 | 10.1016/j.bmc.2008.08.007 | Adenosine receptor A3 | 2 |
| 18752961 | 10.1016/j.bmc.2008.08.007 | Adenosine receptor A1 | 1 |
| 18752961 | 10.1016/j.bmc.2008.08.007 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine