Compound Detail
CHEMBL319452
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CCOC(=O)CNC(=O)OC1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL319452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJWHCEUECPKIGE-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
635.6
MW (Da)
4.15
ALogP
12
HBA
1
HBD
146.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.46
Kd 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.46 | 9.46 | 0.3 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Oryctolagus cuniculus CHEMBL374 | Kd | 7.3 | 7.3 | 50.1 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.75 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.35 | nM | 9.46 | Binding affinity for human Endothelin A receptor expressed in LtK- cells | - |
| Oryctolagus cuniculus | IC50 | = | 3.4 | nM | 8.47 | Tested for the ability to inhibit endothelin-1 (ET-1) induced arachidonic acid r... | - |
| Oryctolagus cuniculus | Kd | = | 50.12 | nM | 7.3 | Tested for the ability to inhibit endothelin-1 (ET-1) induced contraction in rab... | - |
| Endothelin receptor type B | IC50 | = | 1800.0 | nM | 5.75 | Binding affinity for human endothelin B receptor expressed in CHO-K1 cells. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00002-4 | Oryctolagus cuniculus | 2 |
| - | 10.1016/S0960-894X(97)00002-4 | ADMET | 2 |
| - | 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