Compound Detail

CHEMBL592969

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CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL592969
Phase	Preclinical
Structure Type	MOL
InChI Key	CYKFSGXEZOAASR-KMWMRXANSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1211.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C57H64F6N10O9S2
MW	1211.32

Activity Summary

IC50 5 meas. best 9.31

EC50 4 meas. best 7.89

Ki 4 meas. best 9.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-P receptor CHEMBL249	Ki	9.6	9.6	0.2	1
Substance-P receptor CHEMBL249	IC50	9.31	9.31	0.5	1
Substance-P receptor CHEMBL4027	Ki	8.15	8.15	7.1	1
Delta-type opioid receptor CHEMBL236	EC50	7.89	7.885	13.0	2
Delta-type opioid receptor CHEMBL3222	IC50	7.72	7.72	19.0	1
Mu-type opioid receptor CHEMBL270	EC50	7.66	7.66	21.9	2
Substance-P receptor CHEMBL4027	IC50	7.65	7.65	22.4	1
Delta-type opioid receptor CHEMBL236	Ki	7.27	7.27	54.0	1
Delta-type opioid receptor CHEMBL236	IC50	6.93	6.93	117.5	1
Mu-type opioid receptor CHEMBL270	Ki	6.8	6.8	160.0	1
Mu-type opioid receptor CHEMBL270	IC50	6.5	6.5	316.2	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	12.0	nM	Cavia porcellus
T1/2	6.0	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-P receptor	Ki	=	0.25	nM	9.6	Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell me...	19762245
Substance-P receptor	IC50	=	0.4898	nM	9.31	Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell me...	19762245
Substance-P receptor	Ki	=	7.1	nM	8.15	Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell memb...	19762245
Delta-type opioid receptor	EC50	=	13.0	nM	7.89	Agonist activity at human delta opioid receptor expressed in HN9.10 cells assess...	19762245
Delta-type opioid receptor	EC50	=	13.18	nM	7.88	Agonist activity at human delta opioid receptor expressed in HN9.10 cells assess...	19762245
Delta-type opioid receptor	IC50	=	19.0	nM	7.72	Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi...	19762245
Mu-type opioid receptor	EC50	=	21.88	nM	7.66	Agonist activity at rat mu opioid receptor expressed in HN9.10 cells assessed as...	19762245
Mu-type opioid receptor	EC50	=	22.0	nM	7.66	Agonist activity at rat mu opioid receptor expressed in HN9.10 cells assessed as...	19762245
Substance-P receptor	IC50	=	22.39	nM	7.65	Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell memb...	19762245
Delta-type opioid receptor	Ki	=	54.0	nM	7.27	Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c...	19762245
Delta-type opioid receptor	IC50	=	117.49	nM	6.93	Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c...	19762245
Mu-type opioid receptor	Ki	=	160.0	nM	6.8	Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells	19762245
Mu-type opioid receptor	IC50	=	316.23	nM	6.5	Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells	19762245

Literature References

PubMed	DOI	Target Context	# Activities
19762245	10.1016/j.bmc.2009.08.035	Mu-type opioid receptor	7
19762245	10.1016/j.bmc.2009.08.035	Delta-type opioid receptor	6
19762245	10.1016/j.bmc.2009.08.035	Substance-P receptor	5
19762245	10.1016/j.bmc.2009.08.035	Plasma	2

Data from ChEMBL 36 via Core Engine