Compound Detail

CHEMBL428038

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CNC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL428038
Phase	Preclinical
Structure Type	MOL
InChI Key	NXVBILHYMWWGLP-CZTZKLFOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.5

MW (Da)

3.91

ALogP

HBA

HBD

44.4

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.64

EC50 1 meas. best 8.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL237	Ki	8.64	8.64	2.3	1
Kappa-type opioid receptor CHEMBL237	EC50	8.08	8.08	8.4	1
Mu-type opioid receptor CHEMBL233	Ki	7.92	7.92	12.0	1
Delta-type opioid receptor CHEMBL236	Ki	7.3	7.3	50.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	Ki	=	2.3	nM	8.64	Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO me...	17433695
Kappa-type opioid receptor	EC50	=	8.4	nM	8.08	Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ...	17433695
Mu-type opioid receptor	Ki	=	12.0	nM	7.92	Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membran...	17433695
Delta-type opioid receptor	Ki	=	50.0	nM	7.3	Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH...	17433695

PubMed	DOI	Target Context	# Activities
17433695	10.1016/j.bmc.2007.03.076	Kappa-type opioid receptor	4
17433695	10.1016/j.bmc.2007.03.076	Mu-type opioid receptor	1
17433695	10.1016/j.bmc.2007.03.076	Delta-type opioid receptor	1

Data from ChEMBL 36 via Core Engine