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Compound Detail

CHEMBL218994

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CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218994
Phase Preclinical
Structure Type BOTH
InChI Key WQSCKYAATADRBI-LOWSNRHLSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

1061.2
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H64N10O12S2
MW 1061.25

Activity Summary

EC50 6 meas. best 10.0
Ki 3 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urotensin-2 receptor
CHEMBL4921
 EC50 10.0 8.9067 0.1 3
Urotensin-2 receptor
CHEMBL3764
 Ki 9.6 8.95 0.3 3
Urotensin-2 receptor
CHEMBL3764
 EC50 8.92 8.825 1.2 2
Rattus norvegicus
CHEMBL376
 EC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urotensin-2 receptor EC50 = 0.1 nM 10.0 Agonist activity at rat urotensin 2 receptor expressed in CHO cells assessed as ... 20043680
Urotensin-2 receptor Ki = 0.2512 nM 9.6 Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed i... 24992374
Urotensin-2 receptor EC50 = 1.2 nM 8.92 Modulation of human UTR stably expressed in HEK293 cells assessed as increase in... 39096311
Urotensin-2 receptor Ki = 1.23 nM 8.91 Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cell... 17125276
Urotensin-2 receptor EC50 = 1.862 nM 8.73 Agonist activity at urotensin 2 receptor (unknown origin) expressed in HEK293 ce... 30615452
Urotensin-2 receptor EC50 = 3.631 nM 8.44 Agonist activity at UT receptor in rat aorta assessed as contraction 24992374
Urotensin-2 receptor Ki = 4.571 nM 8.34 Displacement of [125I]-URP or human [125I[-urotensin-2 from human urotensin 2 re... 30615452
Rattus norvegicus EC50 = 5.012 nM 8.3 Agonist activity in rat aortic ring contraction assay 17125276
Urotensin-2 receptor EC50 = 5.248 nM 8.28 Agonist activity at urotensin 2 receptor in Sprague-Dawley rat thoracic aortic r... 30615452

Literature References

PubMed DOI Target Context # Activities
30615452 10.1021/acs.jmedchem.8b01601 Urotensin-2 receptor 5
24992374 10.1021/jm500218x Urotensin-2 receptor 4
17125276 10.1021/jm0602110 Urotensin-2 receptor 2
17125276 10.1021/jm0602110 Rattus norvegicus 2
39096311 10.1021/acs.jmedchem.4c00688 Urotensin-2 receptor 2
20043680 10.1021/jm901294u Urotensin-2 receptor 1
24992374 10.1021/jm500218x Serum 1

Data from ChEMBL 36 via Core Engine