Compound Detail
CHEMBL305980
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Basic Information
| ChEMBL ID | CHEMBL305980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQVTWUJKWGKZHT-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
2.84
ALogP
7
HBA
1
HBD
100.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.05
Kd 1 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Oryctolagus cuniculus CHEMBL374 | Kd | 9.03 | 9.03 | 0.9 | 1 |
| Endothelin receptor type B CHEMBL1785 | Ki | 7.61 | 7.425 | 24.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | Ki | = | 0.9 | nM | 9.05 | Binding affinity towards human Endothelin A receptor by measuring its ability to... | 8667356 |
| Oryctolagus cuniculus | Kd | = | 0.9333 | nM | 9.03 | Functional vascular ET-1 antagonism was determined in rabbit aorta rings with in... | 8667356 |
| Endothelin receptor type B | Ki | = | 24.5 | nM | 7.61 | Binding affinity towards human Endothelin B receptor by measuring its ability to... | 8667356 |
| Endothelin receptor type B | Ki | = | 57.0 | nM | 7.24 | Binding affinity towards human Endothelin B receptor by measuring its ability to... | 8667356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8667356 | 10.1021/jm960274q | Endothelin receptor | 3 |
| 8667356 | 10.1021/jm960274q | Endothelin receptor type B | 2 |
| 8667356 | 10.1021/jm960274q | Endothelin-1 receptor | 1 |
| 8667356 | 10.1021/jm960274q | Oryctolagus cuniculus | 1 |
| 8667356 | 10.1021/jm960274q | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine