Compound Detail
CHEMBL266099
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CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL266099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYYOGEHGCDIFER-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
3.05
ALogP
10
HBA
1
HBD
159.2
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.37 | 7.37 | 43.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 4.4 | nM | 8.36 | Displacement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membr... | 14761205 |
| Adenosine receptor A2a | Ki | = | 28.0 | nM | 7.55 | Displacement of [3H]MSX-2 from adenosine A2A receptor of rat brain striatal memb... | 14761205 |
| Adenosine receptor A2b | Ki | = | 43.0 | nM | 7.37 | Binding affinity for human adenosine A2B receptor using [3H]-PSB-298 in CHO cell... | 14761205 |
| Adenosine receptor A3 | Ki | = | 4300.0 | nM | 5.37 | Binding affinity for human adenosine A3 receptor using [3H]PBS-11 in CHO cell me... | 14761205 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14761205 | 10.1021/jm0310030 | Adenosine receptor A3 | 2 |
| 14761205 | 10.1021/jm0310030 | Adenosine receptor A1 | 1 |
| 14761205 | 10.1021/jm0310030 | Adenosine receptor A2a | 1 |
| 14761205 | 10.1021/jm0310030 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine