Compound Detail
CHEMBL94786
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COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL94786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITRTVLHSTSAZIL-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
689.8
MW (Da)
4.46
ALogP
13
HBA
2
HBD
176.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Kd 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Endothelin-1 receptor CHEMBL4566 | Kd | 7.7 | 7.7 | 19.9 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 1.0 | nM | 9.0 | In vitro inhibitory concentration required against [125I]ET1 binding to membrane... | 12617929 |
| Endothelin-1 receptor | Kd | = | 19.95 | nM | 7.7 | Potency on ETA receptor assessed by inhibition of the contraction induced by ET-... | 12617929 |
| Endothelin receptor type B | IC50 | = | 42.0 | nM | 7.38 | In vitro inhibitory concentration required against [125I]ET1 binding to membrane... | 12617929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12617929 | 10.1016/s0960-894x(02)01084-3 | Endothelin-1 receptor | 2 |
| 12617929 | 10.1016/s0960-894x(02)01084-3 | Endothelin receptor type B | 1 |
| 12617929 | 10.1016/s0960-894x(02)01084-3 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine