Compound Detail

CHEMBL27729

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CN1CN(c2ccccc2)C2(CCN(C3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL27729
Phase	Preclinical
Structure Type	MOL
InChI Key	KQCKYRUSOWOAAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.4

MW (Da)

4.62

ALogP

HBA

HBD

26.8

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	Ki	8.59	8.59	2.6	1
Nociceptin receptor CHEMBL2014	Ki	8.48	8.48	3.3	1
Kappa-type opioid receptor CHEMBL237	Ki	7.77	7.77	17.0	1
Delta-type opioid receptor CHEMBL236	Ki	6.5	6.5	313.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	2.6	nM	8.59	Competitive binding displacement analyses was performed from permanently transfe...	10753470
Nociceptin receptor	Ki	=	3.3	nM	8.48	Competitive binding affinity against transfected HEK293 cells expressing human O...	10753470
Kappa-type opioid receptor	Ki	=	17.0	nM	7.77	Competitive binding displacement analyses was performed from permanently transfe...	10753470
Delta-type opioid receptor	Ki	=	313.0	nM	6.5	Competitive binding displacement analyses was performed from permanently transfe...	10753470

PubMed	DOI	Target Context	# Activities
10753470	10.1021/jm991129q	Nociceptin receptor	1
10753470	10.1021/jm991129q	Mu-type opioid receptor	1
10753470	10.1021/jm991129q	Kappa-type opioid receptor	1
10753470	10.1021/jm991129q	Delta-type opioid receptor	1

Data from ChEMBL 36 via Core Engine