Compound Detail

CHEMBL1214026

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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)C(C)(C)SSC(C)(C)[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)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	CHEMBL1214026
Phase	Preclinical
Structure Type	MOL
InChI Key	DKZNWZVQLFXZER-YRMIJQASSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1477.7

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C72H90F6N12O11S2
MW	1477.71

Activity Summary

IC50 5 meas. best 6.87

EC50 4 meas. best 6.28

Ki 4 meas. best 7.23

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-P receptor CHEMBL249	Ki	7.23	7.23	59.0	1
Substance-P receptor CHEMBL249	IC50	6.87	6.87	134.9	1
Delta-type opioid receptor CHEMBL236	Ki	6.82	6.82	150.0	1
Substance-K receptor CHEMBL4554	Ki	6.8	6.8	160.0	1
Delta-type opioid receptor CHEMBL3222	IC50	6.6	6.6	250.0	1
Delta-type opioid receptor CHEMBL236	IC50	6.5	6.5	316.2	1
Delta-type opioid receptor CHEMBL236	EC50	6.28	6.275	530.0	2
Substance-K receptor CHEMBL4554	IC50	6.18	6.18	660.7	1
Mu-type opioid receptor CHEMBL270	Ki	5.7	5.7	2000.0	1
Mu-type opioid receptor CHEMBL270	EC50	5.67	5.605	2138.0	2
Mu-type opioid receptor CHEMBL270	IC50	5.43	5.43	3715.3	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	72.0	nM	Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-P receptor	Ki	=	59.0	nM	7.23	Displacement of [3H]substance P frome human NK1 receptor	20617791
Substance-P receptor	IC50	=	134.9	nM	6.87	Displacement of [3H]substance P frome human NK1 receptor	20617791
Delta-type opioid receptor	Ki	=	150.0	nM	6.82	Displacement of [3H]DPDPE from human delta opioid receptor	20617791
Substance-K receptor	Ki	=	160.0	nM	6.8	Displacement of [3H]substance P frome rat NK2 receptor	20617791
Delta-type opioid receptor	IC50	=	250.0	nM	6.6	Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi...	20617791
Delta-type opioid receptor	IC50	=	316.23	nM	6.5	Displacement of [3H]DPDPE from human delta opioid receptor	20617791
Delta-type opioid receptor	EC50	=	530.0	nM	6.28	Agonist activity at human opioid delta receptor expressed in mouse HN9.10 cells ...	20617791
Delta-type opioid receptor	EC50	=	537.03	nM	6.27	Agonist activity at human opioid delta receptor expressed in mouse HN9.10 cells ...	20617791
Substance-K receptor	IC50	=	660.69	nM	6.18	Displacement of [3H]substance P frome rat NK2 receptor	20617791
Mu-type opioid receptor	Ki	=	2000.0	nM	5.7	Displacement of [3H]DPDPE from rat mu opioid receptor	20617791
Mu-type opioid receptor	EC50	=	2137.96	nM	5.67	Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells asses...	20617791
Mu-type opioid receptor	EC50	=	2900.0	nM	5.54	Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells asses...	20617791
Mu-type opioid receptor	IC50	=	3715.35	nM	5.43	Displacement of [3H]DPDPE from rat mu opioid receptor	20617791

Literature References

PubMed	DOI	Target Context	# Activities
20617791	10.1021/jm100157m	Mu-type opioid receptor	6
20617791	10.1021/jm100157m	Delta-type opioid receptor	6
20617791	10.1021/jm100157m	Substance-P receptor	3
20617791	10.1021/jm100157m	Substance-K receptor	2

Data from ChEMBL 36 via Core Engine