Compound Detail
CHEMBL594620
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O=C(NCc1cccc2ccccc12)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL594620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNHFTEAVKVRKMS-NLJXWPIHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
652.5
MW (Da)
3.85
ALogP
9
HBA
4
HBD
125.2
PSA (Ų)
0.20
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1200.0 | nM | 5.92 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 19879151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19879151 | 10.1016/j.bmc.2009.10.011 | Adenosine receptor A1 | 1 |
| 19879151 | 10.1016/j.bmc.2009.10.011 | Adenosine receptor A3 | 1 |
| 19879151 | 10.1016/j.bmc.2009.10.011 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine