Compound Detail
CHEMBL4758461
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Cc1ccc(-n2c(-c3sc(NC(=O)c4ccco4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4758461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKNTUQSKNADJQQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
6.33
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.59 | 7.59 | 25.4 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 5.74 | 5.74 | 1840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 25.4 | nM | 7.59 | Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cel... | 31780082 |
| Adenosine receptor A3 | Ki | = | 1840.0 | nM | 5.74 | Displacement of [3H]NECA from rat adenosine receptor A3 expressed in CHO cell me... | 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 A3 | 3 |
| 31780082 | 10.1016/j.ejmech.2019.111879 | Adenosine receptor A2b | 2 |
Data from ChEMBL 36 via Core Engine