Compound Detail

CHEMBL254154

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CN(CC(=O)N1CCCCC1CN1CCCC1)c1ccc(Cl)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL254154
Phase	Preclinical
Structure Type	MOL
InChI Key	XHZAKZVOUFLKSH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.4

MW (Da)

3.91

ALogP

HBA

HBD

26.8

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.4

EC50 1 meas. best 8.52

IC50 1 meas. best 6.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL237	EC50	8.52	8.52	3.0	1
Urotensin-2 receptor CHEMBL3764	Ki	6.4	6.4	398.1	1
Unchecked CHEMBL612545	Ki	6.3	6.3	500.0	1
Urotensin-2 receptor CHEMBL3764	IC50	6.2	6.2	631.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	EC50	=	3.0	nM	8.52	Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35...	18674898
Urotensin-2 receptor	Ki	=	398.11	nM	6.4	Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 recep...	18420409
Unchecked	Ki	=	500.0	nM	6.3	Displacement of [125I]hU-2 from human recombinant urotensin receptor expressed i...	18674898
Urotensin-2 receptor	IC50	=	630.96	nM	6.2	Inhibition of human recombinant urotensin 2 receptor-mediated calcium mobilizati...	18420409

PubMed	DOI	Target Context	# Activities
18420409	10.1016/j.bmcl.2008.03.078	Urotensin-2 receptor	2
18674898	10.1016/j.bmcl.2008.07.067	Unchecked	1
18674898	10.1016/j.bmcl.2008.07.067	Kappa-type opioid receptor	1

Data from ChEMBL 36 via Core Engine