Compound Detail
CHEMBL111218
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
C/C=C/CC[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
Basic Information
| ChEMBL ID | CHEMBL111218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJAJVLFIUBQRPL-WZIUVIDRSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
4.67
ALogP
5
HBA
1
HBD
79.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 9.11 | 8.715 | 0.8 | 2 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.78 | nM | 9.11 | Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in ra... | 15139753 |
| Endothelin-1 receptor | IC50 | = | 4.8 | nM | 8.32 | Binding affinity for endothelin A receptor by measuring its ability to displace ... | 9703472 |
| Endothelin receptor type B | IC50 | = | 67000.0 | nM | 4.17 | Binding affinity for endothelin B receptor by measuring its ability to displace ... | 9703472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9703472 | 10.1021/jm980217s | Endothelin-1 receptor | 1 |
| 9703472 | 10.1021/jm980217s | Endothelin receptor type B | 1 |
| 15139753 | 10.1021/jm031041j | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine