Compound Detail
CHEMBL416086
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Basic Information
| ChEMBL ID | CHEMBL416086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQOTZWSFJOEBOO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1185459 |
| Active Moiety | CHEMBL1185459 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.4
MW (Da)
4.23
ALogP
7
HBA
2
HBD
93.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 6.03 | 6.03 | 933.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 5.12 | 5.12 | 7590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 933.0 | nM | 6.03 | In vitro inhibition of endothelin binding to human Endothelin A receptor using [... | 9171877 |
| Endothelin receptor type B | IC50 | = | 7590.0 | nM | 5.12 | In vitro inhibition of endothelin binding to human Endothelin B receptor using [... | 9171877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171877 | 10.1021/jm9608366 | Endothelin-1 receptor | 1 |
| 9171877 | 10.1021/jm9608366 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine