Compound Detail

CHEMBL501892

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CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(C(N)=O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL501892
Phase	Preclinical
Structure Type	MOL
InChI Key	GZLXERUWCMBEOJ-XKPZCRAXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1415.8

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C67H110N22O12
MW	1415.76

Activity Summary

Ki 3 meas. best 7.58

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL3952	Ki	7.58	7.58	26.0	1
Delta-type opioid receptor CHEMBL269	Ki	7.57	7.57	27.2	1
Mu-type opioid receptor CHEMBL270	Ki	7.53	7.53	29.6	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	401.0	nM	Cavia porcellus
Ke	5.96	nM	Cavia porcellus
Ke	843.0	nM	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	Ki	=	26.0	nM	7.58	Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra...	18800771
Delta-type opioid receptor	Ki	=	27.2	nM	7.57	Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane	18800771
Mu-type opioid receptor	Ki	=	29.6	nM	7.53	Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane	18800771

Literature References

PubMed	DOI	Target Context	# Activities
18800771	10.1021/jm8004702	Mu-type opioid receptor	2
18800771	10.1021/jm8004702	Kappa-type opioid receptor	2
18800771	10.1021/jm8004702	Delta-type opioid receptor	2

Data from ChEMBL 36 via Core Engine