Compound Detail

CHEMBL507214

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C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL507214
Phase	Preclinical
Structure Type	BOTH
InChI Key	PZWWYAHWHHNCHO-FGHAYEPSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1062.3

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C50H67N11O11S2
MW	1062.29

Activity Summary

IC50 5 meas. best 8.55

Ki 3 meas. best 8.89

EC50 1 meas. best 7.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	8.89	8.89	1.3	1
Mu-type opioid receptor CHEMBL270	IC50	8.55	8.55	2.8	1
Mu-type opioid receptor CHEMBL4354	IC50	8.55	8.55	2.8	1
Melanocyte-stimulating hormone receptor CHEMBL3795	EC50	7.0	7.0	100.0	1
Delta-type opioid receptor CHEMBL269	Ki	6.59	6.59	258.0	1
Delta-type opioid receptor CHEMBL269	IC50	4.87	4.87	13500.0	1
Delta-type opioid receptor CHEMBL3222	IC50	4.87	4.87	13500.0	1
Kappa-type opioid receptor CHEMBL3952	Ki	4.83	4.83	14900.0	1
Rattus norvegicus CHEMBL376	IC50	4.61	4.61	24330.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	40.9	nM	Cavia porcellus
Ke	6940.0	nM	Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	1.3	nM	8.89	Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs	27676089
Mu-type opioid receptor	IC50	=	2.8	nM	8.55	Compound was evaluated for the inhibition of binding of [3H]naloxone toOpioid re...	2878079
Mu-type opioid receptor	IC50	=	2.8	nM	8.55	Antagonist activity against mu opioid receptor in guinea pig ileum assessed as e...	18800771
Melanocyte-stimulating hormone receptor	EC50	=	100.0	nM	7.0	Effective concentration required for maximum agonist response at melanocortin 1 ...	14998337
Delta-type opioid receptor	Ki	=	258.0	nM	6.59	Displacement of [3H]DSLET from DOR in rat brain membrane measured after 2 hrs	27676089
Delta-type opioid receptor	IC50	=	13500.0	nM	4.87	Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membran...	2878079
Delta-type opioid receptor	IC50	=	13500.0	nM	4.87	Antagonist activity against delta opioid receptor in mouse vas deference assesse...	18800771
Kappa-type opioid receptor	Ki	=	14900.0	nM	4.83	Displacement of [3H]U69,593 from KOR in guinea pig brain membrane measured after...	27676089
Rattus norvegicus	IC50	=	24330.0	nM	4.61	Compound was evaluated for the inhibition of binding of [125I]CGP23996 to rat br...	2878079

Literature References

PubMed	DOI	Target Context	# Activities
14998337	10.1021/jm030452x	Melanocyte-stimulating hormone receptor	2
27676089	10.1021/acs.jmedchem.6b01200	Mu-type opioid receptor	2
27676089	10.1021/acs.jmedchem.6b01200	Delta-type opioid receptor	2
27676089	10.1021/acs.jmedchem.6b01200	Kappa-type opioid receptor	2
27676089	10.1021/acs.jmedchem.6b01200	Unchecked	2
2878079	10.1021/jm00161a037	Mu-type opioid receptor	1
2878079	10.1021/jm00161a037	Delta-type opioid receptor	1
2878079	10.1021/jm00161a037	Rattus norvegicus	1
2878079	10.1021/jm00161a037	Opioid receptors; mu & delta	1
2878079	10.1021/jm00161a037	Unchecked	1
18800771	10.1021/jm8004702	Mu-type opioid receptor	1
18800771	10.1021/jm8004702	Delta-type opioid receptor	1
27676089	10.1021/acs.jmedchem.6b01200	ADMET	1

Data from ChEMBL 36 via Core Engine