Compound Detail
CHEMBL96303
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CCCCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3c(C)cc(C)cc3C)c3ccccc32)c1
Basic Information
| ChEMBL ID | CHEMBL96303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFGXYWSSRLHSJI-BLPFIKBVSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
606.8
MW (Da)
6.27
ALogP
6
HBA
2
HBD
104.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.87
Kd 2 meas. best 7.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.87 | 7.87 | 13.6 | 1 |
| Endothelin receptor CHEMBL2111453 | Kd | 7.83 | 7.635 | 14.8 | 2 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.74 | 7.74 | 18.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 13.6 | nM | 7.87 | Antagonist activity towards human recombinant Endothelin B receptor expressed in... | 15139756 |
| Endothelin receptor | Kd | = | 14.79 | nM | 7.83 | Inhibitory potency at native endothelin A and endothelin B receptors by inhibiti... | 15139756 |
| Endothelin-1 receptor | IC50 | = | 18.3 | nM | 7.74 | Antagonist activity towards human recombinant Endothelin A receptor expressed in... | 15139756 |
| Endothelin receptor | Kd | = | 36.31 | nM | 7.44 | Inhibitory potency at native endothelin A and B receptors by inhibiting sarafoto... | 15139756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139756 | 10.1021/jm031115r | Rattus norvegicus | 3 |
| 15139756 | 10.1021/jm031115r | Endothelin receptor | 2 |
| 15139756 | 10.1021/jm031115r | Endothelin-1 receptor | 1 |
| 15139756 | 10.1021/jm031115r | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine