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Compound Detail

CHEMBL1790180

ENDOTHELIN 3
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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(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCc3ccc(O)cc3)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1790180
Name ENDOTHELIN 3
Phase Preclinical
Structure Type BOTH
InChI Key ZGOVYTPSWMLYOF-QEADGSHQSA-N

Known Names

Endothelin 3
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
1
Known Names
1
Indications

Molecular Properties

2657.1
MW (Da)

Drug Information

Molecule Type Protein
Chirality Single Enantiomer

Extended Properties

Molecular Formula C122H170N26O33S4
MW 2657.12

Indications

Hypertension, Pulmonary

Activity Summary

Ki 6 meas. best 10.77
IC50 3 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin receptor type B
CHEMBL1785
 Ki 10.77 10.525 0.0 2
Endothelin receptor type B
CHEMBL4631
 Ki 10.68 10.56 0.0 2
Endothelin receptor type B
CHEMBL1785
 IC50 10.52 10.32 0.0 3
Endothelin-1 receptor
CHEMBL4566
 Ki 8.8 8.7 1.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin receptor type B Ki = 0.017 nM 10.77 Binding affinity to human ETB receptor by radioligand displacement assay 23466604
Endothelin receptor type B Ki = 0.021 nM 10.68 Compound was evaluated for the binding affinity to Endothelin B receptor in the ... 1315867
Endothelin receptor type B IC50 = 0.03 nM 10.52 Binding affinity to human ETB receptor by radioligand displacement assay 23466604
Endothelin receptor type B Ki = 0.036 nM 10.44 Compound was evaluated for the binding affinity to Endothelin B receptor in the ... 1315867
Endothelin receptor type B IC50 = 0.04 nM 10.4 Binding affinity to human ETB receptor by radioligand displacement assay 23582449
Endothelin receptor type B Ki = 0.052 nM 10.28 Displacement of radiolabeled endothelin-3 from human endothelin ETB receptor 18983139
Endothelin receptor type B IC50 = 0.091 nM 10.04 Displacement of radiolabeled endothelin-3 from human endothelin ETB receptor 18983139
Endothelin-1 receptor Ki = 1.6 nM 8.8 Compound was evaluated for the binding affinity to Endothelin A receptor in the ... 1315867
Endothelin-1 receptor Ki = 2.5 nM 8.6 Compound was evaluated for the binding affinity to Endothelin A receptor in the ... 1315867

Literature References

PubMed DOI Target Context # Activities
1315867 10.1021/jm00087a001 Endothelin-1 receptor 2
1315867 10.1021/jm00087a001 Endothelin receptor type B 2
18983139 10.1021/jm8007618 Endothelin receptor type B 2
23466604 10.1016/j.ejmech.2013.01.044 Endothelin receptor type B 2
23582449 10.1016/j.bmc.2013.03.016 Endothelin receptor type B 1

Data from ChEMBL 36 via Core Engine