Compound Detail
CHEMBL491416
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CONC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL491416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBEYTDKCEMOOOY-PFHKOEEOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
0.99
ALogP
10
HBA
4
HBD
143.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.06 | 7.06 | 86.2 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.06 | 6.06 | 870.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.78 | 5.78 | 1670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 86.2 | nM | 7.06 | Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO c... | 18752961 |
| Adenosine receptor A1 | Ki | = | 870.0 | nM | 6.06 | Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells | 18752961 |
| Adenosine receptor A2a | Ki | = | 1670.0 | nM | 5.78 | Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cel... | 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