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Compound Detail

CHEMBL437472

ENDOTHELIN
🧪 Phase II
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🧪 Phase II
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](CO)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](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)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 CHEMBL437472
Name ENDOTHELIN
Phase Phase II
Structure Type BOTH
InChI Key ZUBDGKVDJUIMQQ-UBFCDGJISA-N

Known Names

Endothelin Endothelin (porcine) Endothelin 1 (human) Endothelin 1 (pig) Endothelin 1 (rana ridibunda) Endothelin 1 (rat) Endothelin-1 Et 1 Human endothelin
7
Targets
27
Activities
4
Assay Types
0
PK Parameters
20
Publications
9
Known Names

Molecular Properties

2491.9
MW (Da)

Drug Information

Molecule Type Protein
Chirality Single Enantiomer

Extended Properties

Molecular Formula C109H159N25O32S5
MW 2491.95

Activity Summary

IC50 15 meas. best 10.33
Ki 10 meas. best 11.0
EC50 1 meas. best 9.03
Kd 1 meas. best 9.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin receptor type B
CHEMBL4631
 Ki 11.0 10.91 0.0 2
Endothelin-1 receptor
CHEMBL252
 Ki 10.6 10.1 0.0 3
Endothelin-1 receptor
CHEMBL4566
 Ki 10.47 10.215 0.0 2
Endothelin-1 receptor
CHEMBL4130
 Ki 10.4 10.4 0.0 1
Endothelin-1 receptor
CHEMBL252
 IC50 10.33 9.8189 0.0 9
Endothelin receptor type B
CHEMBL1785
 Ki 10.22 10.22 0.1 1
Endothelin receptor type B
CHEMBL4401
 IC50 9.92 7.96 0.1 2
Endothelin receptor type B
CHEMBL1785
 IC50 9.89 9.795 0.1 2
Endothelin-1 receptor
CHEMBL4130
 IC50 9.82 9.82 0.1 1
Endothelin-1 receptor
CHEMBL4566
 Kd 9.82 9.82 0.1 1
Oryctolagus cuniculus
CHEMBL374
 EC50 9.03 9.03 0.9 1
Endothelin receptor type B
CHEMBL4631
 IC50 8.8 8.8 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin receptor type B Ki = 0.01 nM 11.0 Compound was evaluated for the binding affinity to Endothelin B receptor in the ... 1315867
Endothelin receptor type B Ki = 0.015 nM 10.82 Compound was evaluated for the binding affinity to Endothelin B receptor in the ... 1315867
Endothelin-1 receptor Ki = 0.025 nM 10.6 Binding affinity to human ETA receptor by radioligand displacement assay 23466604
Endothelin-1 receptor Ki = 0.034 nM 10.47 Compound was evaluated for the binding affinity to Endothelin A receptor in the ... 1315867
Endothelin-1 receptor Ki = 0.04 nM 10.4 Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine l... -
Endothelin-1 receptor IC50 = 0.047 nM 10.33 Inhibition of ETA receptor in human SK-N-MC cells after 60 mins by scintillation... 19916528
Endothelin-1 receptor IC50 = 0.05 nM 10.3 Binding affinity to human ETA receptor by radioligand displacement assay 23466604
Endothelin receptor type B Ki = 0.06 nM 10.22 Displacement of [125I]Endothelin-1 from human recombinant ETB receptor expressed... 23403082
Endothelin-1 receptor IC50 = 0.11 nM 9.96 Binding affinity to human ETA receptor by radioligand displacement assay 23582449
Endothelin-1 receptor Ki = 0.11 nM 9.96 Compound was evaluated for the binding affinity to Endothelin A receptor in the ... 1315867
Endothelin receptor type B IC50 = 0.12 nM 9.92 Tested for the competitive binding versus [125I]- ET-1 determined in bovine cere... 8258832
Endothelin receptor type B IC50 = 0.13 nM 9.89 Displacement of [125I]Endothelin-1 from human recombinant ETB receptor expressed... 23403082
Endothelin-1 receptor Ki = 0.14 nM 9.85 Displacement of [125I]Endothelin-1 from human recombinant ETA receptor expressed... 23403082
Endothelin-1 receptor Ki = 0.14 nM 9.85 Displacement of radiolabeled endothelin-1 from human endothelin ETA receptor 18983139
Endothelin-1 receptor Kd = 0.15 nM 9.82 Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth ... -
Endothelin-1 receptor IC50 = 0.15 nM 9.82 Tested for the competitive binding versus [125I]- ET-1 determined in porcine car... 8258832
Endothelin-1 receptor IC50 = 0.16 nM 9.8 Displacement of radiolabeled endothelin-1 from human endothelin ETA receptor 18983139
Endothelin receptor type B IC50 = 0.2 nM 9.7 Receptor binding affinity was determined against [125I]ET1 with membranes prepar... -
Endothelin-1 receptor IC50 = 0.2 nM 9.7 Receptor binding affinity was determined against [125I]ET1 with recombinant huma... -
Endothelin-1 receptor IC50 = 0.2 nM 9.7 Inhibition of ET-1 binding to Endothelin A receptor in cultured rabbit renal art... 1324321

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00400-9 Endothelin-1 receptor 4
23403082 10.1016/j.bmcl.2013.01.025 Endothelin receptor type B 3
23403082 10.1016/j.bmcl.2013.01.025 Endothelin-1 receptor 3
- 10.1016/S0960-894X(97)00400-9 Endothelin receptor type B 3
1315867 10.1021/jm00087a001 Endothelin-1 receptor 2
18983139 10.1021/jm8007618 Endothelin-1 receptor 2
23466604 10.1016/j.ejmech.2013.01.044 Endothelin-1 receptor 2
1315867 10.1021/jm00087a001 Endothelin receptor type B 2
8258832 10.1021/jm00077a013 Endothelin-1 receptor 2
8258832 10.1021/jm00077a013 Mus musculus 1
- 10.1016/S0960-894X(97)00296-5 Endothelin receptor type B 1
1324321 10.1021/jm00095a029 Endothelin-1 receptor 1
8258832 10.1021/jm00077a013 Endothelin receptor type B 1
- 10.1016/S0960-894X(01)81085-4 Oryctolagus cuniculus 1
- 10.1016/S0960-894X(01)81085-4 Endothelin-1 receptor 1
- 10.1016/0960-894X(96)00421-0 Endothelin receptor type B 1
1324321 10.1021/jm00095a029 Oryctolagus cuniculus 1
18588282 10.1021/jm701575k Endothelin-1 receptor 1
19916528 10.1021/np900287e Endothelin-1 receptor 1
1324321 10.1021/jm00095a029 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine