Compound Detail
CHEMBL2368363
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CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(I)ccc4Cl)nc(Cl)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2368363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZCOZCPAEZROHY-WRQNOASSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
589.2
MW (Da)
2.38
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 9.08 | 9.08 | 0.8 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.47 | 6.47 | 340.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.83 | nM | 9.08 | Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... | 15771421 |
| Adenosine receptor A1 | Ki | = | 340.0 | nM | 6.47 | Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... | 15771421 |
| Adenosine receptor A2a | Ki | = | 480.0 | nM | 6.32 | Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed ... | 15771421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771421 | 10.1021/jm049580r | Adenosine receptor A3 | 3 |
| 15771421 | 10.1021/jm049580r | Adenosine receptor A1 | 1 |
| 15771421 | 10.1021/jm049580r | Adenosine receptor A2a | 1 |
| 15771421 | 10.1021/jm049580r | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine