Compound Detail

CHEMBL557035

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NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL557035
Phase	Preclinical
Structure Type	BOTH
InChI Key	HLGLOFWWPYOSAE-YRCZKMHPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

633.8

MW (Da)

2.16

ALogP

HBA

HBD

167.8

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 9.08

IC50 2 meas. best 5.77

Kd 1 meas. best 7.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL236	Ki	9.08	9.08	0.8	1
Delta-type opioid receptor CHEMBL269	Ki	8.52	8.52	3.0	2
Delta-type opioid receptor CHEMBL3222	Kd	7.74	7.74	18.2	1
Mu-type opioid receptor CHEMBL270	Ki	7.1	6.9833	78.8	3
Kappa-type opioid receptor CHEMBL3952	Ki	6.08	6.08	838.0	1
Cavia porcellus CHEMBL369	IC50	5.77	5.77	1700.0	2

Parameter	Value	Units	Species
Ke	18.0	nM	Mus musculus
Ke	5.86	nM	-
Ke	2.96	nM	-
Ke	4.8	nM	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	0.83	nM	9.08	Binding affinity towards human Opioid receptor delta 1 on NxG108CC15 (human neur...	9857087
Delta-type opioid receptor	Ki	=	3.0	nM	8.52	Binding affinity for delta opioid receptors was determined by displacement of [3...	8164255
Delta-type opioid receptor	Ki	=	3.0	nM	8.52	Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane	26656913
Delta-type opioid receptor	Kd	=	18.2	nM	7.74	Antagonist activity against delta opioid receptor in mouse vas deferens assessed...	19642675
Mu-type opioid receptor	Ki	=	78.8	nM	7.1	Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat ...	8164255
Mu-type opioid receptor	Ki	=	78.8	nM	7.1	Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane	26656913
Mu-type opioid receptor	Ki	=	178.0	nM	6.75	Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]...	9857087
Kappa-type opioid receptor	Ki	=	838.0	nM	6.08	Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membra...	9857087
Cavia porcellus	IC50	=	1700.0	nM	5.77	In vitro agonist activity in electrically stimulated guinea pig ileum.	9857087
Cavia porcellus	IC50	=	1700.0	nM	5.77	In vitro inhibition of electrically evoked contractions of the guinea pig ileum ...	8164255

PubMed	DOI	Target Context	# Activities
8164255	10.1021/jm00034a011	Delta-type opioid receptor	5
8164255	10.1021/jm00034a011	Mu-type opioid receptor	3
9857087	10.1021/jm981011u	Mu-type opioid receptor	1
9857087	10.1021/jm981011u	Delta-type opioid receptor	1
9857087	10.1021/jm981011u	Kappa-type opioid receptor	1
9857087	10.1021/jm981011u	Cavia porcellus	1
9857087	10.1021/jm981011u	Mus musculus	1
8164255	10.1021/jm00034a011	Cavia porcellus	1
8164255	10.1021/jm00034a011	Opioid receptors; mu & delta	1
19642675	10.1021/jm900686q	Delta-type opioid receptor	1
26656913	10.1016/j.ejmech.2015.11.028	Mu-type opioid receptor	1
26656913	10.1016/j.ejmech.2015.11.028	Delta-type opioid receptor	1

Data from ChEMBL 36 via Core Engine