Compound Detail
CHEMBL8923
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CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL8923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOTJMGVDPWRKOC-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
4.69
ALogP
6
HBA
1
HBD
88.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.96
Ki 2 meas. best 10.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | Ki | 10.16 | 10.16 | 0.1 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Endothelin receptor CHEMBL2111453 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
| Endothelin-1 receptor CHEMBL4566 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | Ki | 6.86 | 6.86 | 139.0 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 6.29 | 6.29 | 515.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | Ki | = | 0.069 | nM | 10.16 | Inhibitory activity against human Endothelin A receptor in chinese hamster ovary... | 8676339 |
| Endothelin-1 receptor | IC50 | = | 0.11 | nM | 9.96 | Radioligand binding selectivity to human Endothelin A receptor in chinese hamste... | 8676339 |
| Endothelin receptor | IC50 | = | 0.16 | nM | 9.8 | Inhibition of phosphoinositol hydrolysis of MMQ cells. | 8676339 |
| Endothelin-1 receptor | IC50 | = | 0.36 | nM | 9.44 | Inhibitory activity against the Endothelin A receptor of rat MMQ cells | 8676339 |
| Endothelin receptor type B | IC50 | = | 98.0 | nM | 7.01 | Radioligand binding selectivity to human Endothelin B receptor in chinese hamste... | 8676339 |
| Endothelin receptor type B | Ki | = | 139.0 | nM | 6.86 | Inhibitory activity against human Endothelin B receptor in chinese hamster ovary... | 8676339 |
| Endothelin receptor type B | IC50 | = | 515.0 | nM | 6.29 | Inhibitory activity measured against Endothelin B receptor binding to porcine ce... | 8676339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8676339 | 10.1021/jm9505369 | Endothelin-1 receptor | 3 |
| 8676339 | 10.1021/jm9505369 | Endothelin receptor type B | 3 |
| 8676339 | 10.1021/jm9505369 | Endothelin receptor | 1 |
Data from ChEMBL 36 via Core Engine