Compound Detail
CHEMBL339657
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CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL339657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMWQBPRIANCZRQ-MLWJCNIFSA-N |
2
Targets
4
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
5.03
ALogP
6
HBA
2
HBD
97.3
PSA (Ų)
0.40
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 9.57 | 9.21 | 0.3 | 2 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.35 | 7.2 | 45.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3900.0 | ng.hr.mL-1 | Mus musculus |
| F | 49.0 | % | Mus musculus |
| T1/2 | 6.4 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 0.27 | nM | 9.57 | Binding affinity towards human Endothelin B receptor (hET -B) | 10479298 |
| Endothelin receptor type B | IC50 | = | 1.4 | nM | 8.85 | Binding affinity towards human Endothelin B receptor (hET -B) | 10479298 |
| Endothelin-1 receptor | IC50 | = | 45.0 | nM | 7.35 | Binding affinity towards human Endothelin A receptor (hET -A) | 10479298 |
| Endothelin-1 receptor | IC50 | = | 89.0 | nM | 7.05 | Binding affinity towards human Endothelin A receptor (hET -A) | 10479298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | ADMET | 2 |
| 10479298 | 10.1021/jm990170q | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine