Compound Detail
CHEMBL435385
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CCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
Basic Information
| ChEMBL ID | CHEMBL435385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNNCMVHNZGHSLY-ICTSCBFQSA-N |
3
Targets
5
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
5.42
ALogP
6
HBA
2
HBD
97.3
PSA (Ų)
0.35
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 8.92 | 8.68 | 1.2 | 2 |
| CHO CHEMBL613853 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 6.47 | 6.255 | 340.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3400.0 | ng.hr.mL-1 | Mus musculus |
| F | 37.0 | % | Mus musculus |
| T1/2 | 3.1 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 1.2 | nM | 8.92 | Binding affinity towards human Endothelin B receptor (hET -B) | 10479298 |
| Endothelin receptor type B | IC50 | = | 3.6 | nM | 8.44 | Binding affinity towards human Endothelin B receptor (hET -B) | 10479298 |
| CHO | IC50 | = | 7.9 | nM | 8.1 | Antagonistic activity was measured by ET receptor mediated hydrolysis of inosito... | 10479298 |
| Endothelin-1 receptor | IC50 | = | 340.0 | nM | 6.47 | Binding affinity towards human Endothelin A receptor (hET -A) | 10479298 |
| Endothelin-1 receptor | IC50 | = | 910.0 | nM | 6.04 | Binding affinity towards human Endothelin A receptor (hET -A) | 10479298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479298 | 10.1021/jm990170q | ADMET | 3 |
| 10479298 | 10.1021/jm990170q | Endothelin-1 receptor | 2 |
| 10479298 | 10.1021/jm990170q | Endothelin receptor type B | 2 |
| 10479298 | 10.1021/jm990170q | Endothelin receptor, ET-A/ET-B | 2 |
| 10479298 | 10.1021/jm990170q | CHO | 1 |
| 10479298 | 10.1021/jm990170q | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine