Compound Detail
CHEMBL320183
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CNC(=O)OC1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL320183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFDMTNIWJSEJHX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
563.6
MW (Da)
4.21
ALogP
10
HBA
1
HBD
120.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 9.0 | nM | 8.05 | Binding affinity for human Endothelin A receptor expressed in LtK- cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00002-4 | Endothelin-1 receptor | 1 |
| - | 10.1016/S0960-894X(97)00002-4 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine