Compound Detail

CHEMBL448998

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CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL448998
Phase	Preclinical
Structure Type	MOL
InChI Key	VUSRUVIDWSRKBU-POSUKJBFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1073.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C57H72N10O9S
MW	1073.33

Activity Summary

IC50 6 meas. best 9.1

Ki 4 meas. best 9.36

EC50 3 meas. best 8.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL236	Ki	9.36	9.36	0.4	1
Delta-type opioid receptor CHEMBL236	IC50	9.1	9.1	0.8	1
Mu-type opioid receptor CHEMBL270	Ki	8.74	8.74	1.8	1
Delta-type opioid receptor CHEMBL236	EC50	8.6	8.595	2.5	2
Substance-P receptor CHEMBL249	Ki	8.49	8.49	3.2	1
Substance-P receptor CHEMBL249	IC50	8.4	8.4	4.0	1
Mu-type opioid receptor CHEMBL270	IC50	8.4	8.4	4.0	1
Delta-type opioid receptor CHEMBL3222	IC50	8.32	8.32	4.8	1
Mu-type opioid receptor CHEMBL270	EC50	7.68	7.68	21.0	1
Mu-type opioid receptor CHEMBL4354	IC50	7.21	7.21	61.0	1
Substance-P receptor CHEMBL4027	Ki	6.16	6.16	700.0	1
Substance-P receptor CHEMBL4027	IC50	5.6	5.6	2511.9	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	9.9	nM	Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	0.44	nM	9.36	Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN...	18821747
Delta-type opioid receptor	IC50	=	0.7943	nM	9.1	Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN...	18821747
Mu-type opioid receptor	Ki	=	1.8	nM	8.74	Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ...	18821747
Delta-type opioid receptor	EC50	=	2.512	nM	8.6	Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cells ...	18821747
Delta-type opioid receptor	EC50	=	2.6	nM	8.59	Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cells ...	18821747
Substance-P receptor	Ki	=	3.2	nM	8.49	Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell me...	18821747
Mu-type opioid receptor	IC50	=	3.981	nM	8.4	Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ...	18821747
Substance-P receptor	IC50	=	3.981	nM	8.4	Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell me...	18821747
Delta-type opioid receptor	IC50	=	4.8	nM	8.32	Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as ...	18821747
Mu-type opioid receptor	EC50	=	21.0	nM	7.68	Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells by [3...	18821747
Mu-type opioid receptor	IC50	=	61.0	nM	7.21	Agonist activity at mu opioid receptor in Hartley guinea pig ileum longitudinal ...	18821747
Substance-P receptor	Ki	=	700.0	nM	6.16	Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell memb...	18821747
Substance-P receptor	IC50	=	2511.89	nM	5.6	Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell memb...	18821747

Literature References

PubMed	DOI	Target Context	# Activities
18821747	10.1021/jm800389v	Delta-type opioid receptor	6
18821747	10.1021/jm800389v	Mu-type opioid receptor	6
18821747	10.1021/jm800389v	Substance-P receptor	5
18821747	10.1021/jm800389v	No relevant target	2
18821747	10.1021/jm800389v	Unchecked	2

Data from ChEMBL 36 via Core Engine