Compound Detail
CHEMBL52110
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
CCOc1ccc2c(c1)[C@H](c1cc(OC)c(OC)c(OC)c1)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL52110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBMMQCZBDFDLEC-SXOMAYOGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
4.42
ALogP
8
HBA
1
HBD
95.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | 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 | = | 1100.0 | nM | 5.96 | In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant hum... | 11425549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11425549 | 10.1016/s0960-894x(01)00273-6 | Endothelin-1 receptor | 1 |
| 11425549 | 10.1016/s0960-894x(01)00273-6 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine