Compound Detail
CHEMBL420729
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
CCc1cc(CC)c(NC(=O)CN2C[C@H](c3ccc4c(c3)OCO4)[C@@H](C(=O)O)[C@@H]2c2ccc(OC)cc2)c(CC)c1
Basic Information
| ChEMBL ID | CHEMBL420729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYIKTFONIZDLEI-FUKIBTTHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
5.59
ALogP
6
HBA
2
HBD
97.3
PSA (Ų)
0.33
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 1.5 | nM | 8.82 | Binding affinity towards human Endothelin B receptor (hET -B) | 10479298 |
| Endothelin-1 receptor | IC50 | = | 10.0 | nM | 8.0 | Binding affinity towards human Endothelin A receptor (hET -A) | 10479298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479298 | 10.1021/jm990170q | Endothelin-1 receptor | 1 |
| 10479298 | 10.1021/jm990170q | Endothelin receptor type B | 1 |
| 10479298 | 10.1021/jm990170q | Endothelin receptor, ET-A/ET-B | 1 |
Data from ChEMBL 36 via Core Engine