Compound Detail
CHEMBL9162
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
CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@H]1c1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL9162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOTJMGVDPWRKOC-XTBZXYEFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
4.69
ALogP
6
HBA
1
HBD
88.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 8.34 | 8.34 | 4.6 | 2 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 4.62 | nM | 8.34 | Inhibitory activity against the Endothelin A receptor of rat MMQ cells | 8676339 |
| Endothelin-1 receptor | IC50 | = | 4.62 | nM | 8.34 | Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in ra... | 15139753 |
| Endothelin receptor type B | IC50 | = | 14000.0 | nM | 4.85 | Inhibitory activity measured against Endothelin B receptor binding to porcine ce... | 8676339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8676339 | 10.1021/jm9505369 | Endothelin-1 receptor | 1 |
| 8676339 | 10.1021/jm9505369 | Endothelin receptor type B | 1 |
| 15139753 | 10.1021/jm031041j | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine