Compound Detail

CHEMBL577772

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CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL577772
Phase	Preclinical
Structure Type	BOTH
InChI Key	KCYDLXWKBUOGOM-SKGSPYGFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

922.1

MW (Da)

2.29

ALogP

HBA

HBD

259.5

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 9.27

Ki 2 meas. best 9.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Urotensin-2 receptor CHEMBL4921	Ki	9.92	9.92	0.1	2
Urotensin-2 receptor CHEMBL4921	EC50	9.27	9.27	0.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Urotensin-2 receptor	Ki	=	0.12	nM	9.92	Displacement of [125I]urotensin 2 from rat urotensin 2 receptor expressed in CHO...	19731961
Urotensin-2 receptor	Ki	=	0.12	nM	9.92	Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells	20043680
Urotensin-2 receptor	EC50	=	0.54	nM	9.27	Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assesse...	19731961
Urotensin-2 receptor	EC50	=	0.54	nM	9.27	Agonist activity at rat urotensin 2 receptor expressed in CHO cells assessed as ...	20043680

PubMed	DOI	Target Context	# Activities
19731961	10.1021/jm900683d	Urotensin-2 receptor	2
20043680	10.1021/jm901294u	Urotensin-2 receptor	2
20043680	10.1021/jm901294u	Aorta	1

Data from ChEMBL 36 via Core Engine