Compound Detail

CHEMBL95726

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CN(C(=O)Cc1ccc(N=C=S)cc1)[C@H](CN1CCCC1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL95726
Phase	Preclinical
Structure Type	MOL
InChI Key	HFZVNQMPSGSXHS-OAQYLSRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.5

MW (Da)

4.26

ALogP

HBA

HBD

35.9

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL3952	IC50	7.85	7.85	14.0	1
Unchecked CHEMBL612545	IC50	7.28	7.28	53.0	1
Delta-type opioid receptor CHEMBL236	IC50	6.82	6.82	150.0	1
Mu-type opioid receptor CHEMBL4354	IC50	6.14	6.14	730.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	IC50	=	14.0	nM	7.85	Tested for inhibitory concentration against [3H]U-69593 binding at sites kappa-o...	8071934
Unchecked	IC50	=	53.0	nM	7.28	Tested for inhibitory concentration against [3H]bremazocine binding to total sit...	8071934
Delta-type opioid receptor	IC50	=	150.0	nM	6.82	Tested for inhibitory concentration against [3H]DPDPE binding at sites of delta-...	8071934
Mu-type opioid receptor	IC50	=	730.0	nM	6.14	Tested for inhibitory concentration against [3H]DAMGO binding at sites of mu-opi...	8071934

PubMed	DOI	Target Context	# Activities
8071934	10.1021/jm00044a006	Kappa-type opioid receptor	10
8071934	10.1021/jm00044a006	Unchecked	1
8071934	10.1021/jm00044a006	Mu-type opioid receptor	1
8071934	10.1021/jm00044a006	Delta-type opioid receptor	1

Data from ChEMBL 36 via Core Engine