Compound Detail
CHEMBL172029
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CCS(=O)(=O)NCCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
Basic Information
| ChEMBL ID | CHEMBL172029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXZLHWXGEORAOB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
642.8
MW (Da)
4.15
ALogP
11
HBA
2
HBD
171.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 6.31 | 6.31 | 487.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.06 | 6.06 | 873.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 487.0 | nM | 6.31 | Inhibitory concentration required against [125I]ET1 binding to membranes of CHO ... | 12617928 |
| Endothelin receptor type B | IC50 | = | 873.0 | nM | 6.06 | Inhibitory concentration required against [125I]ET1 binding to membranes of CHO ... | 12617928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12617928 | 10.1016/s0960-894x(02)01083-1 | Endothelin-1 receptor | 1 |
| 12617928 | 10.1016/s0960-894x(02)01083-1 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine