Compound Detail
CHEMBL115951
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL115951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNXOKLWCOWOECF-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
3.75
ALogP
8
HBA
2
HBD
119.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4130 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Endothelin-1 receptor CHEMBL4566 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Endothelin receptor type B CHEMBL4631 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 160.0 | nM | 6.8 | In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aor... | 11585441 |
| Endothelin-1 receptor | IC50 | = | 220.0 | nM | 6.66 | Displacement of 125I-ET1 from human smooth muscle ETA receptor expressed in fall... | 27321813 |
| Endothelin-1 receptor | IC50 | = | 230.0 | nM | 6.64 | In vitro for specific binding of [125I]ET1 to A10 cell expressed in endothelin A... | 11585441 |
| Endothelin receptor type B | IC50 | = | 1000.0 | nM | 6.0 | Displacement of 125I-ET1 from rat aortic ring ETB receptor | 27321813 |
| Endothelin receptor type B | IC50 | = | 1100.0 | nM | 5.96 | Ability to inhibit specific binding of [125I]- -ET-1 to human GH cells which exp... | 11585441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8667356 | 10.1021/jm960274q | Endothelin receptor | 3 |
| 11585441 | 10.1021/jm0102304 | Endothelin-1 receptor | 2 |
| 8632421 | 10.1021/jm9505932 | No relevant target | 1 |
| 8632421 | 10.1021/jm9505932 | ADMET | 1 |
| 8667356 | 10.1021/jm960274q | Oryctolagus cuniculus | 1 |
| 8667356 | 10.1021/jm960274q | Rattus norvegicus | 1 |
| 11585441 | 10.1021/jm0102304 | Endothelin receptor type B | 1 |
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin-1 receptor | 1 |
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine