Compound Detail

CHEMBL134481

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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL134481
Phase	Preclinical
Structure Type	BOTH
InChI Key	NQIPNEISCKYLGD-POFDKVPJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

943.1

MW (Da)

-2.30

ALogP

HBA

HBD

356.4

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-K receptor CHEMBL4554	EC50	7.48	7.48	33.0	1
Substance-P receptor CHEMBL3942	EC50	7.35	7.35	45.0	1
Neuromedin-K receptor CHEMBL3154	EC50	6.07	6.07	857.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-K receptor	EC50	=	33.0	nM	7.48	In vitro agonistic activity against tachykinin receptor 2 of rat colon musculari...	1331460
Substance-P receptor	EC50	=	45.0	nM	7.35	In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum lo...	1331460
Neuromedin-K receptor	EC50	=	857.0	nM	6.07	In vitro agonistic activity against tachykinin receptor 3 of everted rat protal ...	1331460

PubMed	DOI	Target Context	# Activities
1331460	10.1021/jm00100a027	Substance-P receptor	1
1331460	10.1021/jm00100a027	Substance-K receptor	1
1331460	10.1021/jm00100a027	Neuromedin-K receptor	1

Data from ChEMBL 36 via Core Engine