Compound Detail
CHEMBL289634
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COCC(C)Cc1cc(OC)ccc1[C@@H]1c2nc(NC(C)C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL289634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWNXCQQEFQWPHX-NBNHAXFZSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
5.44
ALogP
7
HBA
2
HBD
99.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 10.96 | 10.78 | 0.0 | 2 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.6 | 7.46 | 25.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 70.0 | % | Rattus norvegicus |
| F | 70.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.011 | nM | 10.96 | Inhibitory activity against [125I]ET1 binding to human endothelin A receptor | 15006391 |
| Endothelin-1 receptor | IC50 | = | 0.025 | nM | 10.6 | Inhibitory activity against [125I]ET1 binding to human endothelin A receptor | 15006391 |
| Endothelin receptor type B | IC50 | = | 25.0 | nM | 7.6 | Inhibitory activity against [125I]ET1 binding to human endothelin B receptor | 15006391 |
| Endothelin receptor type B | IC50 | = | 48.0 | nM | 7.32 | Inhibitory activity against [125I]ET1 binding to human endothelin B receptor | 15006391 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15006391 | 10.1016/j.bmcl.2004.01.008 | Rattus norvegicus | 8 |
| 15006391 | 10.1016/j.bmcl.2004.01.008 | Endothelin-1 receptor | 2 |
| 15006391 | 10.1016/j.bmcl.2004.01.008 | Endothelin receptor type B | 2 |
| 15006391 | 10.1016/j.bmcl.2004.01.008 | Endothelin receptor, ET-A/ET-B | 2 |
| 15006391 | 10.1016/j.bmcl.2004.01.008 | Oryctolagus cuniculus | 2 |
| 15006391 | 10.1016/j.bmcl.2004.01.008 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine