Compound Detail

CHEMBL439019

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CCCC[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)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL439019
Phase	Preclinical
Structure Type	BOTH
InChI Key	HZMLMXFDGHXQOO-CYLPJFJESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1192.3

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C60H71F6N9O10
MW	1192.27

Activity Summary

IC50 5 meas. best 8.69

EC50 4 meas. best 8.4

Ki 3 meas. best 9.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-P receptor CHEMBL249	Ki	9.22	9.22	0.6	1
Delta-type opioid receptor CHEMBL236	Ki	8.74	8.74	1.8	1
Substance-P receptor CHEMBL249	IC50	8.69	8.69	2.0	1
Delta-type opioid receptor CHEMBL236	IC50	8.42	8.42	3.8	1
Delta-type opioid receptor CHEMBL236	EC50	8.4	8.4	4.0	2
Mu-type opioid receptor CHEMBL270	Ki	8.01	8.01	9.7	1
Delta-type opioid receptor CHEMBL3222	IC50	7.77	7.77	17.0	1
Mu-type opioid receptor CHEMBL270	IC50	7.69	7.69	20.4	1
Mu-type opioid receptor CHEMBL270	EC50	7.56	7.555	27.5	2
Mu-type opioid receptor CHEMBL4354	IC50	6.43	6.43	370.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	7.9	nM	Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-P receptor	Ki	=	0.6	nM	9.22	Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells	17516639
Delta-type opioid receptor	Ki	=	1.8	nM	8.74	Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c...	17516639
Substance-P receptor	IC50	=	2.042	nM	8.69	Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells	17516639
Delta-type opioid receptor	IC50	=	3.802	nM	8.42	Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c...	17516639
Delta-type opioid receptor	EC50	=	3.981	nM	8.4	Agonist activity at human delta opioid receptor expressed in HN9.10 cells assess...	17516639
Delta-type opioid receptor	EC50	=	4.0	nM	8.4	Agonist activity at human delta opioid receptor expressed in HN9.10 cells assess...	17516639
Mu-type opioid receptor	Ki	=	9.7	nM	8.01	Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells	17516639
Delta-type opioid receptor	IC50	=	17.0	nM	7.77	Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as ...	17516639
Mu-type opioid receptor	IC50	=	20.42	nM	7.69	Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells	17516639
Mu-type opioid receptor	EC50	=	27.54	nM	7.56	Agonist activity at rat mu opioid receptor expressed in HN9.10 cells assessed by...	17516639
Mu-type opioid receptor	EC50	=	28.0	nM	7.55	Agonist activity at rat mu opioid receptor expressed in HN9.10 cells assessed by...	17516639
Mu-type opioid receptor	IC50	=	370.0	nM	6.43	Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as i...	17516639

Literature References

PubMed	DOI	Target Context	# Activities
17516639	10.1021/jm061369n	Delta-type opioid receptor	6
17516639	10.1021/jm061369n	Mu-type opioid receptor	6
17516639	10.1021/jm061369n	Substance-P receptor	4
17516639	10.1021/jm061369n	Unchecked	3

Data from ChEMBL 36 via Core Engine