Compound Detail
CHEMBL277595
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Basic Information
| ChEMBL ID | CHEMBL277595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMRGBLIETYGKNV-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
439.9
MW (Da)
4.68
ALogP
6
HBA
2
HBD
101.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.82 | 8.5967 | 0.1 | 3 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 5.08 | 5.08 | 8270.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 102900.0 | ng.hr.mL-1 | - |
| Cmax | 81600.18 | nM | Rattus norvegicus |
| Cmax | 81600.18 | nM | Rattus norvegicus |
| T1/2 | 2.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.15 | nM | 9.82 | Displacement of [125I]ET-1 from Endothelin A receptor | 15055997 |
| Endothelin-1 receptor | IC50 | = | 0.17 | nM | 9.77 | Inhibitory concentration was determined against selective Endothelin A receptor | 11312921 |
| Endothelin-1 receptor | IC50 | = | 630.0 | nM | 6.2 | Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a co... | - |
| Endothelin receptor type B | IC50 | = | 8270.0 | nM | 5.08 | Inhibition of I-ET-1 binding to human Endothelin B receptor | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15055997 | 10.1021/jm030528p | Endothelin-1 receptor | 2 |
| 10579813 | 10.1021/jm9900063 | Rattus norvegicus | 2 |
| 15055997 | 10.1021/jm030528p | Rattus norvegicus | 1 |
| - | 10.1016/S0960-894X(97)00132-7 | Endothelin-1 receptor | 1 |
| - | 10.1016/S0960-894X(97)00132-7 | Endothelin receptor type B | 1 |
| - | 10.1016/S0960-894X(97)00133-9 | Endothelin-1 receptor | 1 |
| 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