Compound Detail
CHEMBL2163716
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COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncc(Br)cn1
Basic Information
| ChEMBL ID | CHEMBL2163716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNRPBSOBVCAVNX-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
681.5
MW (Da)
4.19
ALogP
12
HBA
2
HBD
172.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.72 | 8.72 | 1.9 | 2 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.83 | 6.83 | 147.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 1.9 | nM | 8.72 | Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells a... | 22862294 |
| Endothelin-1 receptor | IC50 | = | 1.9 | nM | 8.72 | Antagonist activity at ETA receptor (unknown origin) | 27321813 |
| Endothelin receptor type B | IC50 | = | 147.0 | nM | 6.83 | Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells a... | 22862294 |
| Endothelin receptor type B | IC50 | = | 147.0 | nM | 6.83 | Antagonist activity at ETB receptor (unknown origin) | 27321813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine