Compound Detail

CHEMBL434817

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CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N2CC(C)NCC2(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL434817
Phase	Preclinical
Structure Type	MOL
InChI Key	YLSDZONXUSTQQM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.6

MW (Da)

4.34

ALogP

HBA

HBD

44.8

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.27

EC50 1 meas. best 6.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL236	IC50	7.27	7.27	53.3	1
Delta-type opioid receptor CHEMBL236	EC50	6.56	6.56	273.0	1
Mu-type opioid receptor CHEMBL233	IC50	6.55	6.55	284.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	IC50	=	53.3	nM	7.27	Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-del...	11052793
Delta-type opioid receptor	EC50	=	273.0	nM	6.56	Agonist potency was measured using GTP gamma-[35S] binding assay	11052793
Mu-type opioid receptor	IC50	=	284.0	nM	6.55	Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 a...	11052793

PubMed	DOI	Target Context	# Activities
11052793	10.1021/jm000228x	Delta-type opioid receptor	2
11052793	10.1021/jm000228x	Mu-type opioid receptor	1
11052793	10.1021/jm000228x	Kappa-type opioid receptor	1
11052793	10.1021/jm000228x	Opioid receptors; mu & delta	1
11052793	10.1021/jm000228x	ADMET	1

Data from ChEMBL 36 via Core Engine