Compound Detail

CHEMBL3104471

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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](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	CHEMBL3104471
Phase	Preclinical
Structure Type	BOTH
InChI Key	WDZHTXUSYGCGPY-KOOAXUMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1017.2

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C49H64N10O10S2
MW	1017.25

Activity Summary

EC50 10 meas. best 8.57

IC50 4 meas. best 8.29

Ki 1 meas. best 8.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Urotensin-2 receptor CHEMBL3764	EC50	8.57	7.7225	2.7	4
Urotensin-2 receptor CHEMBL3764	IC50	8.29	7.955	5.1	4
Urotensin-2 receptor CHEMBL3764	Ki	8.2	8.2	6.3	1
Thoracic aorta CHEMBL2367449	EC50	8.16	8.16	6.9	1
Urotensin-2 receptor CHEMBL4921	EC50	8.16	8.1275	6.9	4
Guanine nucleotide-binding protein G(q) subunit alpha CHEMBL3286079	EC50	8.05	8.05	8.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Urotensin-2 receptor	EC50	=	2.692	nM	8.57	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 human UT receptor expressed in HEK293 cells co-expressing Gq...	30183282
Urotensin-2 receptor	IC50	=	5.129	nM	8.29	Antagonist activity at human UT receptor expressed in HEK293 cells using Na [125...	32944139
Urotensin-2 receptor	Ki	=	6.31	nM	8.2	Displacement of [125I]-URP or human [125I[-urotensin-2 from human urotensin 2 re...	30615452
Urotensin-2 receptor	EC50	=	6.918	nM	8.16	Agonist activity at UT receptor in Sprague-Dawley rat thoracic aortic ring asses...	30183282
Thoracic aorta	EC50	=	6.918	nM	8.16	Contractile activity in Sprague-Dawley rat thoracic aorta assessed as contractio...	32944139
Urotensin-2 receptor	EC50	=	7.0	nM	8.15	Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings asse...	24251366
Urotensin-2 receptor	EC50	=	7.762	nM	8.11	Agonist activity at urotensin 2 receptor in Sprague-Dawley rat thoracic aortic r...	30615452
Urotensin-2 receptor	EC50	=	8.128	nM	8.09	Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings asse...	24251366
Guanine nucleotide-binding protein G(q) subunit alpha	EC50	=	8.913	nM	8.05	Agonist activity at RLucII-tagged Galpha-q (unknown origin) expressed in HEK293 ...	37800680
Urotensin-2 receptor	IC50	=	12.0	nM	7.92	Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after...	24251366
Urotensin-2 receptor	IC50	=	12.59	nM	7.9	Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after...	24251366
Urotensin-2 receptor	IC50	=	19.5	nM	7.71	Displacement of [Na125I]-synthetic URP from human UT receptor expressed in HEK29...	30183282
Urotensin-2 receptor	EC50	=	91.2	nM	7.04	Agonist activity at human UT receptor expressed in HEK293 cells co-expressing G1...	30183282
Urotensin-2 receptor	EC50	=	144.54	nM	6.84	Agonist activity at human UT receptor expressed in HEK293 cells co-expressing be...	30183282

Literature References

PubMed	DOI	Target Context	# Activities
30183282	10.1021/acs.jmedchem.8b00789	Urotensin-2 receptor	15
24251366	10.1021/jm401153j	Urotensin-2 receptor	5
30615452	10.1021/acs.jmedchem.8b01601	Urotensin-2 receptor	4
32944139	10.1021/acsmedchemlett.0c00223	Thoracic aorta	2
37800680	10.1021/acs.jmedchem.3c01307	Guanine nucleotide-binding protein G(q) subunit alpha	2
27140209	10.1021/acs.jmedchem.6b00108	Urotensin-2 receptor	1
32944139	10.1021/acsmedchemlett.0c00223	Urotensin-2 receptor	1

Data from ChEMBL 36 via Core Engine