Compound Detail

CHEMBL95001

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CN(C(=O)Cc1cc(Cl)c(Cl)cc1N=C=S)[C@H](CN1CCCC1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL95001
Phase	Preclinical
Structure Type	MOL
InChI Key	NSJVYGCMDQRINS-OAQYLSRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.4

MW (Da)

5.57

ALogP

HBA

HBD

35.9

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL3952	IC50	8.02	8.02	9.5	1
Unchecked CHEMBL612545	IC50	7.27	7.27	54.0	1
Mu-type opioid receptor CHEMBL4354	IC50	5.9	5.9	1250.0	1
Delta-type opioid receptor CHEMBL236	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	IC50	=	9.5	nM	8.02	Tested for inhibitory concentration against [3H]U-69593 binding at sites of kapp...	8071934
Unchecked	IC50	=	54.0	nM	7.27	Tested for inhibitory concentration against [3H]bremazocine binding to total sit...	8071934
Mu-type opioid receptor	IC50	=	1250.0	nM	5.9	Tested for inhibitory concentration against [3H]DAMGO binding at sites of mu-opi...	8071934
Delta-type opioid receptor	IC50	=	1700.0	nM	5.77	Tested for inhibitory concentration against [3H]DPDPE binding at sites of delta-...	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