Compound Detail
CHEMBL1627022
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Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)CO)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1627022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYPFGFGBDODFHI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL112624 |
| Active Moiety | CHEMBL112624 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
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 2 meas. best 9.48
Ki 2 meas. best 10.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | Ki | 10.82 | 10.82 | 0.0 | 1 |
| Endothelin-1 receptor CHEMBL4566 | IC50 | 9.48 | 9.48 | 0.3 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| Endothelin receptor type B CHEMBL1785 | Ki | 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 | Ki | = | 0.015 | nM | 10.82 | Ability to inhibit [125I]ET1 binding to human cloned endothelin A receptor expre... | 11585442 |
| Endothelin-1 receptor | IC50 | = | 0.33 | nM | 9.48 | Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic ... | 11585442 |
| Endothelin receptor type B | IC50 | = | 8.3 | nM | 8.08 | Ability to inhibit specific binding of [125I]- -ET-1 to human GH cells which exp... | 11585442 |
| Endothelin receptor type B | Ki | = | 41.0 | nM | 7.39 | Ability to inhibit [125I]-ET-1 binding to human cloned ETB receptors expressed o... | 11585442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585442 | 10.1021/jm000538f | Endothelin-1 receptor | 2 |
| 11585442 | 10.1021/jm000538f | Endothelin receptor type B | 2 |
Data from ChEMBL 36 via Core Engine