Compound Detail
CHEMBL112624
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Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)CO)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
Basic Information
| ChEMBL ID | CHEMBL112624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAWNVAQKVARTGQ-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
614.5
MW (Da)
4.53
ALogP
9
HBA
2
HBD
136.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 10.82 | 10.82 | 0.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.4 | 9.4 | 0.4 | 2 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.92 | 7.92 | 12.0 | 2 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.015 | nM | 10.82 | Displacement of 125I-ET1 from ETA receptor in rat A7R5 cells | 27321813 |
| Endothelin-1 receptor | IC50 | = | 0.4 | nM | 9.4 | Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells a... | 22862294 |
| Endothelin-1 receptor | IC50 | = | 0.4 | nM | 9.4 | Antagonist activity at ET-A receptor (unknown origin) | 27266371 |
| Endothelin receptor type B | IC50 | = | 12.0 | nM | 7.92 | Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells a... | 22862294 |
| Endothelin receptor type B | IC50 | = | 12.0 | nM | 7.92 | Antagonist activity at ET-B receptor (unknown origin) | 27266371 |
| Endothelin receptor type B | IC50 | = | 41.0 | nM | 7.39 | Displacement of 125I-ET1 from pig ETB receptor transfected in grivet COS7 cells | 27321813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585442 | 10.1021/jm000538f | Endothelin-1 receptor | 1 |
| 22862294 | 10.1021/jm3009103 | Endothelin receptor type B | 1 |
| 22862294 | 10.1021/jm3009103 | Endothelin-1 receptor | 1 |
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin-1 receptor | 1 |
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin receptor type B | 1 |
| 27266371 | 10.1021/acs.jmedchem.5b01781 | Endothelin-1 receptor | 1 |
| 27266371 | 10.1021/acs.jmedchem.5b01781 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine