Compound Detail
CHEMBL282470
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Basic Information
| ChEMBL ID | CHEMBL282470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQABMKHWSKPQNS-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
440.9
MW (Da)
3.65
ALogP
8
HBA
1
HBD
107.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Kd 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.75 | 7.715 | 18.0 | 2 |
| Unchecked CHEMBL612545 | Kd | 6.75 | 6.75 | 177.8 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 30.0 | % | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 18.0 | nM | 7.75 | In vitro inhibition of endothelin binding to human Endothelin A receptor using [... | 9171878 |
| Endothelin-1 receptor | IC50 | = | 21.0 | nM | 7.68 | Inhibitory concentration was determined against selective Endothelin A receptor | 11312921 |
| Unchecked | Kd | = | 177.83 | nM | 6.75 | Phosphoinositol hydrolysis in TE671 or transfected cos 7 cells | 9171878 |
| Endothelin receptor type B | IC50 | = | 7000.0 | nM | 5.16 | In vitro inhibition of endothelin binding to human Endothelin B receptor using [... | 9171878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171878 | 10.1021/jm9700068 | Rattus norvegicus | 2 |
| 11312921 | 10.1021/jm000349x | Endothelin-1 receptor | 1 |
| 11312921 | 10.1021/jm000349x | Endothelin receptor, ET-A/ET-B | 1 |
| 11312921 | 10.1021/jm000349x | ADMET | 1 |
| 9171878 | 10.1021/jm9700068 | Endothelin-1 receptor | 1 |
| 9171878 | 10.1021/jm9700068 | Endothelin receptor type B | 1 |
| 9171878 | 10.1021/jm9700068 | ADMET | 1 |
| 9171878 | 10.1021/jm9700068 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine