Compound Detail
CHEMBL4525321
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Basic Information
| ChEMBL ID | CHEMBL4525321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPJXDJRWFUDSEA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
3.75
ALogP
8
HBA
2
HBD
119.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.82
Kd 1 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | Kd | 6.02 | 6.02 | 955.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 5.82 | 5.82 | 1500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | Kd | = | 954.99 | nM | 6.02 | Antagonist activity at rat aortic ring ETA receptor in presence of ET1 | 27321813 |
| Endothelin-1 receptor | IC50 | = | 1500.0 | nM | 5.82 | Displacement of radioligand from ETA receptor (unknown origin) expressed in fall... | 27321813 |
| Endothelin-1 receptor | IC50 | = | 1500.0 | nM | 5.82 | Binding affinity to recombinant human ETA | 33314936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin-1 receptor | 2 |
| 33314936 | 10.1021/acs.jmedchem.0c01093 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine