Compound Detail
CHEMBL330425
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Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)n1
Basic Information
| ChEMBL ID | CHEMBL330425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FINMPMBYTTVLPJ-QPPBQGQZSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
2.44
ALogP
6
HBA
2
HBD
104.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Kd 1 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.92 | 7.915 | 12.0 | 2 |
| Endothelin receptor CHEMBL2111453 | Kd | 6.87 | 6.87 | 134.9 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.74 | 6.74 | 184.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 12.0 | nM | 7.92 | Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membra... | 27321813 |
| Endothelin-1 receptor | IC50 | = | 12.3 | nM | 7.91 | Antagonist activity towards human recombinant Endothelin A receptor expressed in... | 15139756 |
| Endothelin receptor | Kd | = | 134.9 | nM | 6.87 | Inhibitory potency at native endothelin A and endothelin B receptors by inhibiti... | 15139756 |
| Endothelin receptor type B | IC50 | = | 184.0 | nM | 6.74 | Antagonist activity towards human recombinant Endothelin B receptor expressed in... | 15139756 |
| Endothelin receptor type B | IC50 | = | 184.0 | nM | 6.74 | Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membra... | 27321813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139756 | 10.1021/jm031115r | Endothelin-1 receptor | 1 |
| 15139756 | 10.1021/jm031115r | Endothelin receptor type B | 1 |
| 15139756 | 10.1021/jm031115r | Endothelin receptor | 1 |
| 15139756 | 10.1021/jm031115r | Cytochrome P450 2C9 | 1 |
| 15139756 | 10.1021/jm031115r | Cytochrome P450 2D6 | 1 |
| 15139756 | 10.1021/jm031115r | Cytochrome P450 3A4 | 1 |
| 15139756 | 10.1021/jm031115r | No relevant target | 1 |
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin-1 receptor | 1 |
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine