Compound Detail

CHEMBL131872

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CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CCC(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)C1=O)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL131872
Phase	Preclinical
Structure Type	MOL
InChI Key	HVUNRXRFMQDMBO-BPZYSUIOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

921.1

MW (Da)

-2.40

ALogP

HBA

HBD

347.6

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-K receptor CHEMBL4554	EC50	8.43	8.43	3.7	1
Neuromedin-K receptor CHEMBL3154	EC50	5.93	5.93	1177.0	1
Substance-P receptor CHEMBL3942	EC50	5.37	5.37	4237.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-K receptor	EC50	=	3.7	nM	8.43	In vitro agonistic activity against tachykinin receptor 2 of rat colon musculari...	1331460
Neuromedin-K receptor	EC50	=	1177.0	nM	5.93	In vitro agonistic activity against tachykinin receptor 3 of everted rat protal ...	1331460
Substance-P receptor	EC50	=	4237.0	nM	5.37	In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum lo...	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