Compound Detail
CHEMBL2163697
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COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCOc1ncccn1
Basic Information
| ChEMBL ID | CHEMBL2163697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBJKZXKXUSTFHL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
629.7
MW (Da)
5.08
ALogP
12
HBA
1
HBD
160.4
PSA (Ų)
0.18
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 4.3 | nM | 8.37 | Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells a... | 22862294 |
| Endothelin receptor type B | IC50 | = | 76.0 | nM | 7.12 | Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells a... | 22862294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22862294 | 10.1021/jm3009103 | Endothelin receptor type B | 2 |
| 22862294 | 10.1021/jm3009103 | Endothelin-1 receptor | 2 |
Data from ChEMBL 36 via Core Engine