Compound Detail
CHEMBL49040
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CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL49040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAMHCNBQMDDFCA-CLJLJLNGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
4.40
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
| Endothelin-1 receptor CHEMBL4566 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 96.0 | nM | 7.02 | Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in ra... | 15139753 |
| Endothelin-1 receptor | IC50 | = | 96.0 | nM | 7.02 | In vitro inhibition of [125I]ET1 binding to CHO cells expressing recombinant hum... | 11425549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139753 | 10.1021/jm031041j | Endothelin-1 receptor | 1 |
| 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