Compound Detail
CHEMBL4458005
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Basic Information
| ChEMBL ID | CHEMBL4458005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUTFNAAZZLIBQX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
525.1
MW (Da)
3.81
ALogP
9
HBA
2
HBD
128.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.21 | 6.21 | 611.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.3 | nM | 9.52 | Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membra... | 27321813 |
| Endothelin receptor type B | IC50 | = | 611.0 | nM | 6.21 | Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membra... | 27321813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin-1 receptor | 1 |
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine