Compound Detail
CHEMBL279947
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CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(CO)ccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL279947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCMXLDCMGHKGGU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
4.16
ALogP
7
HBA
2
HBD
106.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 19.0 | nM | 7.72 | Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) recepto... | 11755336 |
| Endothelin receptor type B | IC50 | = | 450.0 | nM | 6.35 | Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displac... | 11755336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11755336 | 10.1016/s0960-894x(01)00660-6 | Endothelin-1 receptor | 1 |
| 11755336 | 10.1016/s0960-894x(01)00660-6 | Endothelin receptor type B | 1 |
| 11755336 | 10.1016/s0960-894x(01)00660-6 | Endothelin receptor, ET-A/ET-B | 1 |
Data from ChEMBL 36 via Core Engine