Compound Detail
CHEMBL450826
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Cn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5nc6cc(Cl)ccc6s5)CC4)cc3)nc2n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL450826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSTDMWZJVOJXPJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
594.1
MW (Da)
3.40
ALogP
10
HBA
1
HBD
118.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.1 | 7.1 | 79.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 11.0 | nM | 7.96 | Binding affinity to human adenosine A2B receptor | 19569717 |
| Adenosine receptor A1 | Ki | = | 79.0 | nM | 7.1 | Binding affinity to human adenosine A1 receptor | 19569717 |
| Adenosine receptor A2a | Ki | = | 10000.0 | nM | 5.0 | Binding affinity to human adenosine A2A receptor | 19569717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19569717 | 10.1021/jm900413e | Adenosine receptor A1 | 1 |
| 19569717 | 10.1021/jm900413e | Adenosine receptor A2a | 1 |
| 19569717 | 10.1021/jm900413e | Adenosine receptor A2b | 1 |
| 19569717 | 10.1021/jm900413e | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine