Compound Detail
CHEMBL2163688
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CN(Cc1ccccc1)S(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL2163688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUJMAODMTWXUGC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
650.4
MW (Da)
4.71
ALogP
8
HBA
1
HBD
119.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 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 | 5.28 | 5.28 | 5208.0 | 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 | = | 5208.0 | nM | 5.28 | 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 | Rattus norvegicus | 1 |
| 22862294 | 10.1021/jm3009103 | Endothelin receptor type B | 1 |
| 22862294 | 10.1021/jm3009103 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine