Compound Detail
CHEMBL348407
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COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3cc(OC)ccc3OC)c3c2oc2ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL348407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHXQXLJFESTKDP-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
5.19
ALogP
7
HBA
1
HBD
100.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Kd 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 7.68 | 7.68 | 21.0 | 2 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Endothelin-1 receptor CHEMBL4566 | Kd | 6.3 | 6.3 | 501.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 21.0 | nM | 7.68 | Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in ra... | 15139753 |
| Endothelin-1 receptor | IC50 | = | 21.0 | nM | 7.68 | Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta m... | 10098676 |
| Endothelin receptor type B | IC50 | = | 41.0 | nM | 7.39 | Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kid... | 10098676 |
| Endothelin-1 receptor | Kd | = | 501.19 | nM | 6.3 | In vitro antagonistic activity against endothelin A receptor in isolated rat aor... | 10098676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10098676 | 10.1016/s0960-894x(99)00040-2 | Endothelin-1 receptor | 2 |
| 15139753 | 10.1021/jm031041j | Endothelin-1 receptor | 1 |
| 10098676 | 10.1016/s0960-894x(99)00040-2 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine