Compound Detail
CHEMBL4747947
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1)c1ccco1
Basic Information
| ChEMBL ID | CHEMBL4747947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTAAAJWYDQOTRS-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.0
MW (Da)
6.67
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.28
Ki 2 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3360 | EC50 | 8.28 | 7.0967 | 5.3 | 3 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.32 | 7.32 | 48.3 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 6.22 | 6.22 | 607.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 5.28 | nM | 8.28 | Antagonist activity at rat A3AR expressed in CHO cells assessed as reduction in ... | 31780082 |
| Adenosine receptor A3 | Ki | = | 48.3 | nM | 7.32 | Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cel... | 31780082 |
| Adenosine receptor A3 | EC50 | = | 56.9 | nM | 7.25 | Antagonist activity at rat A3AR expressed in CHO cells assessed as reduction in ... | 31780082 |
| Adenosine receptor A3 | Ki | = | 607.0 | nM | 6.22 | Displacement of [3H]NECA from rat adenosine receptor A3 expressed in CHO cell me... | 31780082 |
| Adenosine receptor A3 | EC50 | = | 1720.0 | nM | 5.76 | Antagonist activity at rat A3AR expressed in CHO cells assessed as reduction in ... | 31780082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31780082 | 10.1016/j.ejmech.2019.111879 | Adenosine receptor A3 | 6 |
| 31780082 | 10.1016/j.ejmech.2019.111879 | Adenosine receptor A2a | 4 |
| 31780082 | 10.1016/j.ejmech.2019.111879 | Adenosine receptor A1 | 3 |
| 31780082 | 10.1016/j.ejmech.2019.111879 | Adenosine receptor A2b | 3 |
Data from ChEMBL 36 via Core Engine