Compound Detail
CHEMBL19950
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Basic Information
| ChEMBL ID | CHEMBL19950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFJUSGDKCDQMNE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
468.0
MW (Da)
4.57
ALogP
7
HBA
2
HBD
118.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 10.4 | 10.4 | 0.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 272400.0 | ng.hr.mL-1 | - |
| Cmax | 123087.44 | nM | Rattus norvegicus |
| F | 25.0 | % | Rattus norvegicus |
| F | 42.0 | % | Felis catus |
| F | 70.0 | % | Canis lupus familiaris |
| T1/2 | 4.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.04 | nM | 10.4 | Displacement of [125I]ET-1 from Endothelin A receptor | 15055997 |
| Endothelin-1 receptor | IC50 | = | 0.04 | nM | 10.4 | Inhibitory concentration was determined against selective Endothelin A receptor | 11312921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11312921 | 10.1021/jm000349x | ADMET | 5 |
| 15055997 | 10.1021/jm030528p | Endothelin-1 receptor | 2 |
| 11312921 | 10.1021/jm000349x | Endothelin-1 receptor | 1 |
| 11312921 | 10.1021/jm000349x | Endothelin receptor, ET-A/ET-B | 1 |
| 11312921 | 10.1021/jm000349x | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine