Compound Detail
CHEMBL353319
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(Cl)ccc4OC)nc(Cl)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL353319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDIFQMIJZMPOMA-QNEDUEMWSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
493.4
MW (Da)
1.78
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.82 | 8.82 | 1.5 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.62 | 6.62 | 240.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.92 | 5.92 | 1200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1.5 | nM | 8.82 | Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... | 15771421 |
| Adenosine receptor A3 | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO c... | 18752961 |
| Adenosine receptor A1 | Ki | = | 240.0 | nM | 6.62 | Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... | 15771421 |
| Adenosine receptor A1 | Ki | = | 240.0 | nM | 6.62 | Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells | 18752961 |
| Adenosine receptor A2a | Ki | = | 1200.0 | nM | 5.92 | Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed ... | 15771421 |
| Adenosine receptor A2a | Ki | = | 1200.0 | nM | 5.92 | Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cel... | 18752961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771421 | 10.1021/jm049580r | Adenosine receptor A3 | 3 |
| 18752961 | 10.1016/j.bmc.2008.08.007 | Adenosine receptor A3 | 2 |
| 15771421 | 10.1021/jm049580r | Adenosine receptor A1 | 1 |
| 15771421 | 10.1021/jm049580r | Adenosine receptor A2a | 1 |
| 15771421 | 10.1021/jm049580r | Adenosine receptor A2b | 1 |
| 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