Compound Detail

CHEMBL130272

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CN1CCCC1C1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL130272
Phase	Preclinical
Structure Type	MOL
InChI Key	UOAOMCIHXQMCHQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.3

MW (Da)

4.01

ALogP

HBA

HBD

23.6

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL3952	Ki	9.48	8.705	0.3	2
Mu-type opioid receptor CHEMBL4354	Ki	6.33	6.195	464.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	Ki	=	0.33	nM	9.48	Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minu...	1846921
Kappa-type opioid receptor	Ki	=	11.7	nM	7.93	Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minu...	1846921
Mu-type opioid receptor	Ki	=	464.0	nM	6.33	Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cer...	1846921
Mu-type opioid receptor	Ki	=	864.0	nM	6.06	Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cer...	1846921

PubMed	DOI	Target Context	# Activities
1846921	10.1021/jm00105a061	Mus musculus	2
1846921	10.1021/jm00105a061	Kappa-type opioid receptor	2
1846921	10.1021/jm00105a061	Mu-type opioid receptor	2
1846921	10.1021/jm00105a061	Delta-type opioid receptor	2

Data from ChEMBL 36 via Core Engine