Compound Detail
CHEMBL177538
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
CCCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
Basic Information
| ChEMBL ID | CHEMBL177538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQIPFADRUMZDIT-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
619.8
MW (Da)
4.57
ALogP
10
HBA
2
HBD
158.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Kd 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Endothelin receptor type B CHEMBL4631 | Kd | 7.16 | 7.16 | 69.2 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| Endothelin-1 receptor CHEMBL4566 | Kd | 6.61 | 6.61 | 245.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 15.0 | nM | 7.82 | Inhibitory concentration required against [125I]ET1 binding to membranes of CHO ... | 12617928 |
| Endothelin receptor type B | Kd | = | 69.18 | nM | 7.16 | In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction ... | 12617928 |
| Endothelin-1 receptor | IC50 | = | 82.0 | nM | 7.09 | Inhibitory concentration required against [125I]ET1 binding to membranes of CHO ... | 12617928 |
| Endothelin-1 receptor | Kd | = | 245.47 | nM | 6.61 | In vitro inhibitory potency for preventing ET-1 induced constriction of rat aort... | 12617928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12617928 | 10.1016/s0960-894x(02)01083-1 | Endothelin-1 receptor | 2 |
| 12617928 | 10.1016/s0960-894x(02)01083-1 | Endothelin receptor type B | 2 |
Data from ChEMBL 36 via Core Engine