Compound Detail
CHEMBL288247
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COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CC(C)CO)c1
Basic Information
| ChEMBL ID | CHEMBL288247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBHRSNOQJNLUNL-DULCMVPVSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
4.79
ALogP
7
HBA
3
HBD
110.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 10.39 | 10.31 | 0.0 | 2 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.29 | 7.28 | 51.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 7.6 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.041 | nM | 10.39 | Inhibitory activity against [125I]ET1 binding to human endothelin A receptor | 15006391 |
| Endothelin-1 receptor | IC50 | = | 0.059 | nM | 10.23 | Inhibitory activity against [125I]ET1 binding to human endothelin A receptor | 15006391 |
| Endothelin receptor type B | IC50 | = | 51.0 | nM | 7.29 | Inhibitory activity against [125I]ET1 binding to human endothelin B receptor | 15006391 |
| Endothelin receptor type B | IC50 | = | 54.0 | nM | 7.27 | 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 | 4 |
| 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 | 1 |
| 15006391 | 10.1016/j.bmcl.2004.01.008 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine