Compound Detail
CHEMBL111517
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CCCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL111517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIUBVBCFEDPSBT-XUEBXJBISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
588.8
MW (Da)
5.28
ALogP
7
HBA
1
HBD
105.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 5.1 | nM | 8.29 | Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived fr... | 9379441 |
| Endothelin receptor type B | IC50 | = | 57.0 | nM | 7.24 | Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived f... | 9379441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9379441 | 10.1021/jm970101g | Endothelin-1 receptor | 1 |
| 9379441 | 10.1021/jm970101g | Endothelin receptor type B | 1 |
| 9379441 | 10.1021/jm970101g | Endothelin receptor, ET-A/ET-B | 1 |
Data from ChEMBL 36 via Core Engine