Compound Detail
CHEMBL2368369
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CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(Cl)ccc4OCc4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2368369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGZKRHKJMSCQBD-PFBLAMEFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
569.5
MW (Da)
3.35
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.07 | 6.07 | 850.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | 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 | = | 5.2 | nM | 8.28 | Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... | 15771421 |
| Adenosine receptor A3 | Ki | = | 11.0 | nM | 7.96 | Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CH... | 15771421 |
| Adenosine receptor A2a | Ki | = | 850.0 | nM | 6.07 | Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed ... | 15771421 |
| Adenosine receptor A1 | Ki | = | 1200.0 | nM | 5.92 | Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... | 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