Compound Detail
CHEMBL174607
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CC#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
Basic Information
| ChEMBL ID | CHEMBL174607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQWPXZAKPMZPOE-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
559.6
MW (Da)
5.23
ALogP
9
HBA
1
HBD
125.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.44
Kd 1 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.44 | 7.755 | 3.7 | 2 |
| Endothelin-1 receptor CHEMBL4566 | Kd | 7.15 | 7.15 | 70.8 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 5.5 | 5.5 | 3169.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 3.67 | nM | 8.44 | Antagonist activity against human ET-1 by ELISA analysis | 37515921 |
| Endothelin-1 receptor | Kd | = | 70.79 | nM | 7.15 | Potency on ETA receptor assessed by inhibition of the contraction induced by ET-... | 12617929 |
| Endothelin-1 receptor | IC50 | = | 85.0 | nM | 7.07 | In vitro inhibitory concentration required against [125I]ET1 binding to membrane... | 12617929 |
| Endothelin receptor type B | IC50 | = | 3169.0 | nM | 5.5 | In vitro inhibitory concentration required against [125I]ET1 binding to membrane... | 12617929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12617929 | 10.1016/s0960-894x(02)01084-3 | Endothelin-1 receptor | 2 |
| 12617929 | 10.1016/s0960-894x(02)01084-3 | Endothelin receptor type B | 1 |
| 12617929 | 10.1016/s0960-894x(02)01084-3 | Rattus norvegicus | 1 |
| 37515921 | 10.1016/j.ejmech.2023.115681 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine