Compound Detail

CHEMBL218651

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CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL218651
Phase	Preclinical
Structure Type	MOL
InChI Key	KYWMQIRORZGHDH-KKSWQRHZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1032.2

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C53H65N11O11
MW	1032.17

Activity Summary

IC50 8 meas. best 8.29

Ki 3 meas. best 8.66

EC50 2 meas. best 8.11

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL236	Ki	8.66	8.66	2.2	1
Mu-type opioid receptor CHEMBL270	Ki	8.47	8.47	3.4	1
Delta-type opioid receptor CHEMBL236	IC50	8.29	8.06	5.1	2
Mu-type opioid receptor CHEMBL270	EC50	8.11	8.11	7.7	1
Mu-type opioid receptor CHEMBL270	IC50	8.11	8.105	7.8	2
Delta-type opioid receptor CHEMBL236	EC50	7.82	7.82	15.0	1
Delta-type opioid receptor CHEMBL3222	IC50	7.6	7.6	25.0	1
Mu-type opioid receptor CHEMBL4354	IC50	7.12	7.12	76.0	1
Cholecystokinin receptor type A CHEMBL1901	IC50	5.72	5.72	1905.5	1
Cholecystokinin receptor type A CHEMBL1901	Ki	5.72	5.72	1900.0	1
Gastrin/cholecystokinin type B receptor CHEMBL298	IC50	4.87	4.87	13489.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	2.2	nM	8.66	Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c...	17201419
Mu-type opioid receptor	Ki	=	3.4	nM	8.47	Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells	17201419
Delta-type opioid receptor	IC50	=	5.129	nM	8.29	Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c...	17201419
Mu-type opioid receptor	EC50	=	7.7	nM	8.11	Activity at rat mu opioid receptor expressed in CHO cells by [35S]GTPgammaS bind...	17201419
Mu-type opioid receptor	IC50	=	7.762	nM	8.11	Activity at rat mu opioid receptor expressed in CHO cells by [35S]GTPgammaS bind...	17201419
Mu-type opioid receptor	IC50	=	7.943	nM	8.1	Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells	17201419
Delta-type opioid receptor	IC50	=	14.79	nM	7.83	Activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma...	17201419
Delta-type opioid receptor	EC50	=	15.0	nM	7.82	Activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma...	17201419
Delta-type opioid receptor	IC50	=	25.0	nM	7.6	Activity at delta opioid receptor in ICR mouse by MVD assay	17201419
Mu-type opioid receptor	IC50	=	76.0	nM	7.12	Activity at mu opioid receptor assessed as contraction of electrically-stimulate...	17201419
Cholecystokinin receptor type A	IC50	=	1905.46	nM	5.72	Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cell...	17201419
Cholecystokinin receptor type A	Ki	=	1900.0	nM	5.72	Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cell...	17201419
Gastrin/cholecystokinin type B receptor	IC50	=	13489.63	nM	4.87	Displacement of [125I]CCK8-SO3 from human CCK2 receptor expressed in HEK293 cell...	17201419

Literature References

PubMed	DOI	Target Context	# Activities
17201419	10.1021/jm061268p	Delta-type opioid receptor	6
17201419	10.1021/jm061268p	Mu-type opioid receptor	6
17201419	10.1021/jm061268p	Cholecystokinin receptor type A	2
17201419	10.1021/jm061268p	Gastrin/cholecystokinin type B receptor	2

Data from ChEMBL 36 via Core Engine