Compound Detail

CHEMBL4749747

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CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4749747
Phase	Preclinical
Structure Type	MOL
InChI Key	PXKVDJONXZSCHP-FVSZKLDUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1450.9

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C70H107N13O14S3
MW	1450.90

Activity Summary

EC50 4 meas. best 8.69

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL236	EC50	8.69	8.17	2.0	2
Mu-type opioid receptor CHEMBL233	EC50	7.42	7.355	38.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	EC50	=	2.042	nM	8.69	Agonist activity at DOP (unknown origin) expressed in SH-SY5Y cell membranes co-...	32901477
Delta-type opioid receptor	EC50	=	22.39	nM	7.65	Agonist activity at DOP (unknown origin) expressed in SH-SY5Y cell membranes co-...	32901477
Mu-type opioid receptor	EC50	=	38.02	nM	7.42	Agonist activity at MOP (unknown origin) expressed in SH-SY5Y cell membranes co-...	32901477
Mu-type opioid receptor	EC50	=	51.29	nM	7.29	Agonist activity at MOP (unknown origin) expressed in SH-SY5Y cell membranes co-...	32901477

Literature References

PubMed	DOI	Target Context	# Activities
32901477	10.1021/acs.jmedchem.9b02057	Delta-type opioid receptor	5
32901477	10.1021/acs.jmedchem.9b02057	Mu-type opioid receptor	3

Data from ChEMBL 36 via Core Engine