Compound Detail
CHEMBL4746936
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COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccc(OC)cc3)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL4746936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFKAMNUQGBWBJM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.6
MW (Da)
6.45
ALogP
8
HBA
1
HBD
95.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.33 | 8.33 | 4.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 4.63 | nM | 8.33 | Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cel... | 31780082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31780082 | 10.1016/j.ejmech.2019.111879 | Adenosine receptor A1 | 4 |
| 31780082 | 10.1016/j.ejmech.2019.111879 | Adenosine receptor A2a | 4 |
| 31780082 | 10.1016/j.ejmech.2019.111879 | Adenosine receptor A2b | 2 |
| 31780082 | 10.1016/j.ejmech.2019.111879 | Adenosine receptor A3 | 2 |
Data from ChEMBL 36 via Core Engine