Compound Detail
CHEMBL279471
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Basic Information
| ChEMBL ID | CHEMBL279471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMDCKBXKOAWRPM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
4.40
ALogP
7
HBA
2
HBD
125.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.77 | 9.77 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 45800.0 | ng.hr.mL-1 | - |
| Cmax | 28349.0 | nM | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.17 | nM | 9.77 | Inhibitory concentration was determined against selective Endothelin A receptor | 11312921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579813 | 10.1021/jm9900063 | 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 | Rattus norvegicus | 1 |
| 11312921 | 10.1021/jm000349x | ADMET | 1 |
| 10579813 | 10.1021/jm9900063 | Endothelin-1 receptor | 1 |
| 10579813 | 10.1021/jm9900063 | Endothelin receptor, ET-A/ET-B | 1 |
| 10579813 | 10.1021/jm9900063 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine