Compound Detail
CHEMBL308088
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COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCSCC2)nc1OCCOC(=O)Nc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL308088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCGUSVKFZTVUQB-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
681.8
MW (Da)
5.17
ALogP
13
HBA
2
HBD
167.0
PSA (Ų)
0.18
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Kd 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Endothelin-1 receptor CHEMBL4566 | Kd | 6.8 | 6.8 | 158.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 1.0 | nM | 9.0 | Receptor binding affinity was determined against [125I]ET1 with recombinant huma... | - |
| Endothelin receptor type B | IC50 | = | 14.0 | nM | 7.85 | Receptor binding affinity was determined against [125I]ET1 with membranes prepar... | - |
| Endothelin-1 receptor | Kd | = | 158.49 | nM | 6.8 | Evaluation for functional inhibitory potency prevention of ET-1 induced constric... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00400-9 | Endothelin-1 receptor | 2 |
| - | 10.1016/S0960-894X(97)00400-9 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine