Compound Detail

CHEMBL404289

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O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL404289
Phase	Preclinical
Structure Type	MOL
InChI Key	GYNUNSOVAWLPHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.0

MW (Da)

3.35

ALogP

HBA

HBD

67.9

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.89

Ki 2 meas. best 7.4

EC50 1 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Urotensin-2 receptor CHEMBL3764	Ki	7.4	7.4	40.0	1
Unchecked CHEMBL612545	Ki	6.14	6.14	730.0	1
Kappa-type opioid receptor CHEMBL237	EC50	5.89	5.89	1300.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.89	5.89	1300.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.46	5.46	3500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Urotensin-2 receptor	Ki	=	40.0	nM	7.4	Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed...	18502123
Unchecked	Ki	=	730.0	nM	6.14	Binding affinity at batrachotoxinin sensitive Sodium channel in rat brain	18502123
Kappa-type opioid receptor	EC50	=	1300.0	nM	5.89	Agonist activity at kappa opioid receptor	18502123
Cytochrome P450 3A4	IC50	=	1300.0	nM	5.89	Inhibition of CYP3A4	18502123
Cytochrome P450 2D6	IC50	=	3500.0	nM	5.46	Inhibition of CYP2D6	18502123

PubMed	DOI	Target Context	# Activities
18502123	10.1016/j.bmcl.2008.05.027	Urotensin-2 receptor	1
18502123	10.1016/j.bmcl.2008.05.027	Cytochrome P450 2D6	1
18502123	10.1016/j.bmcl.2008.05.027	Cytochrome P450 3A4	1
18502123	10.1016/j.bmcl.2008.05.027	Kappa-type opioid receptor	1
18502123	10.1016/j.bmcl.2008.05.027	Unchecked	1

Data from ChEMBL 36 via Core Engine