Compound Detail
CHEMBL490606
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O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL490606 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUPXOEIJARYGJE-JHOKLZQASA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
450.7
MW (Da)
2.77
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.14
EC50 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 9.14 | 9.14 | 0.7 | 2 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 8.38 | 8.38 | 4.2 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.8 | 5.8 | 1600.0 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.75 | 5.75 | 1760.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.73 | nM | 9.14 | Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO c... | 18752961 |
| Adenosine receptor A3 | Ki | = | 0.73 | nM | 9.14 | Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expre... | 19499950 |
| Adenosine receptor A3 | EC50 | = | 4.2 | nM | 8.38 | Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cel... | 19499950 |
| Adenosine receptor A2a | Ki | = | 1600.0 | nM | 5.8 | Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cel... | 18752961 |
| Adenosine receptor A2a | Ki | = | 1600.0 | nM | 5.8 | Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2... | 19499950 |
| Adenosine receptor A1 | Ki | = | 1760.0 | nM | 5.75 | Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells | 18752961 |
| Adenosine receptor A1 | Ki | = | 1760.0 | nM | 5.75 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 19499950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19499950 | 10.1021/jm900426g | Adenosine receptor A3 | 4 |
| 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 |
| 18752961 | 10.1016/j.bmc.2008.08.007 | Adenosine receptors; A1 & A3 | 1 |
| 18752961 | 10.1016/j.bmc.2008.08.007 | Unchecked | 1 |
| 19499950 | 10.1021/jm900426g | Adenosine receptor A2a | 1 |
| 19499950 | 10.1021/jm900426g | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine