Compound Detail

CHEMBL4642313

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CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)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	CHEMBL4642313
Phase	Preclinical
Structure Type	MOL
InChI Key	YAHLQUORUIUIDA-FWJQBXCUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1130.4

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C59H71N9O10S2
MW	1130.40

Activity Summary

EC50 3 meas. best 8.47

IC50 1 meas. best 6.87

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thoracic aorta CHEMBL2367449	EC50	8.47	8.1667	3.4	3
Urotensin-2 receptor CHEMBL3764	IC50	6.87	6.87	134.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thoracic aorta	EC50	=	3.388	nM	8.47	Contractile activity in Sprague-Dawley rat thoracic aorta assessed as contractio...	32944139
Thoracic aorta	EC50	=	7.762	nM	8.11	Contractile activity in Sprague-Dawley rat thoracic aorta assessed as contractio...	32944139
Thoracic aorta	EC50	=	12.02	nM	7.92	Contractile activity in Sprague-Dawley rat thoracic aorta assessed as contractio...	32944139
Urotensin-2 receptor	IC50	=	134.9	nM	6.87	Antagonist activity at human UT receptor expressed in HEK293 cells using Na [125...	32944139

Literature References

PubMed	DOI	Target Context	# Activities
32944139	10.1021/acsmedchemlett.0c00223	Thoracic aorta	10
32944139	10.1021/acsmedchemlett.0c00223	Urotensin-2 receptor	1

Data from ChEMBL 36 via Core Engine