Compound Detail
CHEMBL177802
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CCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
Basic Information
| ChEMBL ID | CHEMBL177802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPQGVXBBBKNPNZ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
605.7
MW (Da)
4.18
ALogP
10
HBA
2
HBD
158.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.35
Kd 2 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.99 | 6.99 | 103.0 | 1 |
| Endothelin-1 receptor CHEMBL4566 | Kd | 6.98 | 6.98 | 104.7 | 1 |
| Endothelin receptor type B CHEMBL4631 | Kd | 6.57 | 6.57 | 269.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 45.0 | nM | 7.35 | Inhibitory concentration required against [125I]ET1 binding to membranes of CHO ... | 12617928 |
| Endothelin receptor type B | IC50 | = | 103.0 | nM | 6.99 | Inhibitory concentration required against [125I]ET1 binding to membranes of CHO ... | 12617928 |
| Endothelin-1 receptor | Kd | = | 104.71 | nM | 6.98 | In vitro inhibitory potency for preventing ET-1 induced constriction of rat aort... | 12617928 |
| Endothelin receptor type B | Kd | = | 269.15 | nM | 6.57 | In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction ... | 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