Compound Detail
CHEMBL23833
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CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)O)cc21
Basic Information
| ChEMBL ID | CHEMBL23833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBDHMDQPXDYBRO-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
4.85
ALogP
7
HBA
2
HBD
123.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.5 | 7.5 | 32.0 | 2 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.16 | 6.41 | 69.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 32.0 | nM | 7.5 | Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) recepto... | 11755336 |
| Endothelin-1 receptor | IC50 | = | 32.0 | nM | 7.5 | Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CH... | - |
| Endothelin receptor type B | IC50 | = | 69.0 | nM | 7.16 | Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CH... | - |
| Endothelin receptor type B | IC50 | = | 2200.0 | nM | 5.66 | Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displac... | 11755336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11755336 | 10.1016/s0960-894x(01)00660-6 | Endothelin-1 receptor | 1 |
| 11755336 | 10.1016/s0960-894x(01)00660-6 | Endothelin receptor type B | 1 |
| 11755336 | 10.1016/s0960-894x(01)00660-6 | Endothelin receptor, ET-A/ET-B | 1 |
| - | 10.1007/s00044-004-0021-y | Endothelin receptor type B | 1 |
| - | 10.1007/s00044-004-0021-y | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine