Compound Detail

CHEMBL2419537

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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)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2419537
Phase	Preclinical
Structure Type	BOTH
InChI Key	VYUZFKRVLLXBRD-JZIKEGBGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1184.3

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C57H67F6N9O10S
MW	1184.27

Activity Summary

Ki 4 meas. best 10.47

EC50 2 meas. best 8.6

IC50 2 meas. best 7.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-P receptor CHEMBL249	Ki	10.47	10.47	0.0	1
Substance-P receptor CHEMBL4027	Ki	8.96	8.96	1.1	1
Delta-type opioid receptor CHEMBL236	EC50	8.6	8.6	2.5	1
Delta-type opioid receptor CHEMBL3222	IC50	7.92	7.92	12.0	1
Delta-type opioid receptor CHEMBL236	Ki	7.6	7.6	25.0	1
Mu-type opioid receptor CHEMBL270	EC50	7.14	7.14	72.0	1
Mu-type opioid receptor CHEMBL270	Ki	6.82	6.82	150.0	1
Mu-type opioid receptor CHEMBL4354	IC50	5.92	5.92	1200.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	380.0	nM	Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-P receptor	Ki	=	0.034	nM	10.47	Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells	23899615
Substance-P receptor	Ki	=	1.1	nM	8.96	Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells	23899615
Delta-type opioid receptor	EC50	=	2.5	nM	8.6	Agonist activity at human DOR expressed in HN9.10 cell membranes by [35S]GTPgamm...	23899615
Delta-type opioid receptor	IC50	=	12.0	nM	7.92	Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi...	23899615
Delta-type opioid receptor	Ki	=	25.0	nM	7.6	Displacement of [3H]DPDPE from human DOR expressed in HN9.10 cell membranes	23899615
Mu-type opioid receptor	EC50	=	72.0	nM	7.14	Agonist activity at rat MOR expressed in HN9.10 cell membranes by [35S]GTPgammaS...	23899615
Mu-type opioid receptor	Ki	=	150.0	nM	6.82	Displacement of [3H]DPDPE from rat MOR expressed in HN9.10 cell membranes	23899615
Mu-type opioid receptor	IC50	=	1200.0	nM	5.92	Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio...	23899615

Literature References

PubMed	DOI	Target Context	# Activities
23899615	10.1016/j.bmcl.2013.06.065	Mu-type opioid receptor	4
23899615	10.1016/j.bmcl.2013.06.065	Delta-type opioid receptor	4
23899615	10.1016/j.bmcl.2013.06.065	Substance-P receptor	3
23899615	10.1016/j.bmcl.2013.06.065	Unchecked	2

Data from ChEMBL 36 via Core Engine