Compound Detail
CHEMBL432091
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL432091 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | NGCFKFBXSAWULW-CXDMSSIXSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
838.0
MW (Da)
1.30
ALogP
9
HBA
10
HBD
293.7
PSA (Ų)
0.06
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL4631 | IC50 | 4.37 | 4.37 | 43000.0 | 2 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Endothelin receptor CHEMBL2111453 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
| Endothelin-1 receptor CHEMBL4566 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of ET-1 binding to Endothelin B receptor in cultured rat cerebellar m... | 1324321 |
| Endothelin receptor type B | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) ... | - |
| Rattus norvegicus | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of ET-1 stimulated inositol phosphate accumulation in rat fibroblast | 8410970 |
| Endothelin receptor | IC50 | = | 58000.0 | nM | 4.24 | Binding affinity against Endothelin receptor from rat heart ventricle | 8410970 |
| Endothelin-1 receptor | IC50 | = | 58000.0 | nM | 4.24 | Compound was evaluated for the binding affinity to endothelin receptor in the ra... | 1315867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1324321 | 10.1021/jm00095a029 | Endothelin-1 receptor | 1 |
| 1324321 | 10.1021/jm00095a029 | Endothelin receptor type B | 1 |
| 1324321 | 10.1021/jm00095a029 | Rattus norvegicus | 1 |
| - | 10.1016/0960-894X(95)00152-J | Endothelin-1 receptor | 1 |
| - | 10.1016/0960-894X(95)00152-J | Endothelin receptor type B | 1 |
| 8410970 | 10.1021/jm00070a001 | Endothelin receptor | 1 |
| 8410970 | 10.1021/jm00070a001 | Rattus norvegicus | 1 |
| 1315867 | 10.1021/jm00087a001 | Endothelin-1 receptor | 1 |
| 1315867 | 10.1021/jm00087a001 | Rattus norvegicus | 1 |
| - | 10.1016/S0960-894X(01)81215-4 | Endothelin-1 receptor | 1 |
| - | 10.1016/S0960-894X(01)81215-4 | Endothelin receptor type B | 1 |
| - | 10.1016/S0960-894X(01)81215-4 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine