Compound Detail
CHEMBL255596
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CN(CCO)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL255596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCHYITXDTFKRLZ-QCUYGVNKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
604.9
MW (Da)
1.48
ALogP
10
HBA
4
HBD
136.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.9 | 6.9 | 126.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.62 | 6.62 | 237.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 126.0 | nM | 6.9 | Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cel... | 18255292 |
| Adenosine receptor A1 | Ki | = | 237.0 | nM | 6.62 | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | 18255292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18255292 | 10.1016/j.bmcl.2008.01.070 | Adenosine receptor A2a | 2 |
| 18255292 | 10.1016/j.bmcl.2008.01.070 | Adenosine receptor A3 | 1 |
| 18255292 | 10.1016/j.bmcl.2008.01.070 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine