Compound Detail
CHEMBL368617
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CCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
Basic Information
| ChEMBL ID | CHEMBL368617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWVRRZASHHOARI-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
618.8
MW (Da)
4.96
ALogP
9
HBA
2
HBD
145.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.48
Kd 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Endothelin-1 receptor CHEMBL4566 | Kd | 6.52 | 6.52 | 302.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 33.0 | nM | 7.48 | Inhibitory concentration required against [125I]ET1 binding to membranes of CHO ... | 12617928 |
| Endothelin-1 receptor | IC50 | = | 48.0 | nM | 7.32 | Inhibitory concentration required against [125I]ET1 binding to membranes of CHO ... | 12617928 |
| Endothelin-1 receptor | Kd | = | 302.0 | nM | 6.52 | 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 | 1 |
Data from ChEMBL 36 via Core Engine