Compound Detail

CHEMBL124642

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CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(C)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL124642
Phase	Preclinical
Structure Type	MOL
InChI Key	ADYWDZJRWKEHMW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.5

MW (Da)

3.51

ALogP

HBA

HBD

26.8

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.39

EC50 1 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL236	IC50	7.39	7.39	40.4	1
Delta-type opioid receptor CHEMBL236	EC50	6.68	6.68	211.0	1
Kappa-type opioid receptor CHEMBL237	IC50	5.16	5.16	6970.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	IC50	=	40.4	nM	7.39	Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-del...	11052793
Delta-type opioid receptor	EC50	=	211.0	nM	6.68	Agonist potency was measured using GTP gamma-[35S] binding assay	11052793
Kappa-type opioid receptor	IC50	=	6970.0	nM	5.16	Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro...	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