Compound Detail
CHEMBL281451
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
COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc(OC)c(OCc4ccccc4)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL281451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIGCNIFGPYTDPJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
569.6
MW (Da)
6.86
ALogP
8
HBA
1
HBD
88.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 81.0 | nM | 7.09 | Affinity for human endothelin A receptor expressed in Ltk cells. | - |
| Endothelin receptor type B | IC50 | = | 690.0 | nM | 6.16 | Affinity for human endothelin B receptor expressed in CHO-K1 cells. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00232-6 | Endothelin-1 receptor | 1 |
| - | 10.1016/0960-894X(96)00232-6 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine