Compound Detail

CHEMBL413644

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CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL413644
Phase	Preclinical
Structure Type	MOL
InChI Key	IYNMVGGOTRCWGJ-KSEFKAEUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1134.2

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C58H71N9O15
MW	1134.25

Activity Summary

IC50 6 meas. best 7.62

EC50 4 meas. best 7.13

Ki 2 meas. best 7.51

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL3222	IC50	7.62	7.62	24.0	1
Mu-type opioid receptor CHEMBL270	Ki	7.51	7.51	31.0	1
Delta-type opioid receptor CHEMBL236	Ki	7.35	7.35	45.0	1
Mu-type opioid receptor CHEMBL270	IC50	7.19	7.19	64.6	1
Delta-type opioid receptor CHEMBL236	EC50	7.13	7.13	74.0	2
Delta-type opioid receptor CHEMBL236	IC50	7.03	7.03	93.3	1
Mu-type opioid receptor CHEMBL270	EC50	6.69	6.685	204.2	2
Mu-type opioid receptor CHEMBL4354	IC50	6.34	6.34	460.0	1
Gastrin/cholecystokinin type B receptor CHEMBL298	IC50	5.0	5.0	10000.0	1
Cholecystokinin receptor type A CHEMBL1901	IC50	4.45	4.45	35481.3	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	6.5	nM	Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	IC50	=	24.0	nM	7.62	Agonist activity at delta opioid receptor by inhibition of muscle contraction in...	16509592
Mu-type opioid receptor	Ki	=	31.0	nM	7.51	Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells	16509592
Delta-type opioid receptor	Ki	=	45.0	nM	7.35	Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c...	16509592
Mu-type opioid receptor	IC50	=	64.57	nM	7.19	Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells	16509592
Delta-type opioid receptor	EC50	=	74.13	nM	7.13	Inhibition of [35S]GTP-gamma-S binding to human delta opioid receptor expressed ...	16509592
Delta-type opioid receptor	EC50	=	74.0	nM	7.13	Inhibition of [35S]GTP-gamma-S binding to human delta opioid receptor expressed ...	16509592
Delta-type opioid receptor	IC50	=	93.33	nM	7.03	Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c...	16509592
Mu-type opioid receptor	EC50	=	204.17	nM	6.69	Inhibition of [35S]GTP-gamma-S binding to rat mu opioid receptor expressed in CH...	16509592
Mu-type opioid receptor	EC50	=	210.0	nM	6.68	Inhibition of [35S]GTP-gamma-S binding to rat mu opioid receptor expressed in CH...	16509592
Mu-type opioid receptor	IC50	=	460.0	nM	6.34	Agonist activity at mu opioid receptor by inhibition of muscle contraction in el...	16509592
Gastrin/cholecystokinin type B receptor	IC50	=	10000.0	nM	5.0	Displacement of [125I]CCK8 from human CCK2 receptor expressed in HEK293 cells	16509592
Cholecystokinin receptor type A	IC50	=	35481.34	nM	4.45	Displacement of [125I]CCK8 from human CCK1 receptor expressed in HEK293 cells	16509592

Literature References

PubMed	DOI	Target Context	# Activities
16509592	10.1021/jm050851n	Delta-type opioid receptor	6
16509592	10.1021/jm050851n	Mu-type opioid receptor	6
16509592	10.1021/jm050851n	Cholecystokinin receptor type A	2
16509592	10.1021/jm050851n	Gastrin/cholecystokinin type B receptor	2
16509592	10.1021/jm050851n	Cholecystokinin receptor	2

Data from ChEMBL 36 via Core Engine