Compound Detail
CHEMBL49312
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CCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1OCC(C)(C)C(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL49312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QALLWMCSGPPNCJ-WDYNHAJCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
563.6
MW (Da)
4.89
ALogP
8
HBA
2
HBD
124.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 14.0 | nM | 7.85 | In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant hum... | 11425549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11425549 | 10.1016/s0960-894x(01)00273-6 | Endothelin-1 receptor | 1 |
| 11425549 | 10.1016/s0960-894x(01)00273-6 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine