Compound Detail
CHEMBL28920
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COc1cc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc4c(cc23)OCO4)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL28920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDDMPZZHBROSPE-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.5
MW (Da)
5.02
ALogP
10
HBA
1
HBD
106.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Kd 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.15 | 7.67 | 7.0 | 2 |
| Endothelin receptor, ET-A/ET-B CHEMBL2096678 | Kd | 6.9 | 6.9 | 125.9 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.77 | 6.705 | 170.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 7.0 | nM | 8.15 | Affinity for human endothelin A receptor expressed in Ltk cells. | - |
| Endothelin-1 receptor | IC50 | = | 64.0 | nM | 7.19 | Inhibition of ET- 1 stimulated arachidonic acid release (AAR) in cultured rabbit... | - |
| Endothelin receptor, ET-A/ET-B | Kd | = | 125.89 | nM | 6.9 | In vitro inhibition of ET-1 stimulated vasoconstriction in rabbit femoral artery... | - |
| Endothelin receptor type B | IC50 | = | 170.0 | nM | 6.77 | Inhibition of ET- 1 stimulated arachidonic acid release (AAR) in cultured rabbit... | - |
| Endothelin receptor type B | IC50 | = | 230.0 | nM | 6.64 | 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 | 2 |
| - | 10.1016/0960-894X(96)00232-6 | Endothelin receptor type B | 2 |
| - | 10.1016/0960-894X(96)00232-6 | Endothelin receptor, ET-A/ET-B | 1 |
Data from ChEMBL 36 via Core Engine