Compound Detail
CHEMBL304860
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CCCc1c(O)c(C(C)=O)cc(C(C)=O)c1NC(=O)c1sc(C)cc1S(=O)(=O)Nc1onc(C)c1Cl
Basic Information
| ChEMBL ID | CHEMBL304860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYWDHFQLTPQODD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
554.0
MW (Da)
5.12
ALogP
9
HBA
3
HBD
155.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.91 | 7.91 | 12.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 12.36 | nM | 7.91 | Displacement of [125I]ET-1 from Endothelin A receptor | 15055997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15055997 | 10.1021/jm030528p | Endothelin-1 receptor | 2 |
Data from ChEMBL 36 via Core Engine