Compound Detail

CHEMBL1760339

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COc1ccccc1CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1760339
Phase	Preclinical
Structure Type	MOL
InChI Key	UUOUKHVFSLUAIM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.9

MW (Da)

3.70

ALogP

HBA

HBD

61.5

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.31

IC50 1 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuromedin-K receptor CHEMBL4429	IC50	6.89	6.89	130.0	1
Neuromedin-K receptor CHEMBL4429	Ki	6.31	6.31	490.0	1
Substance-P receptor CHEMBL249	Ki	5.72	5.72	1900.0	1
Neuromedin-K receptor CHEMBL3154	Ki	5.4	5.4	4000.0	1
Substance-K receptor CHEMBL2327	Ki	4.72	4.72	19000.0	1

Parameter	Value	Units	Species
T1/2	0.1333	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuromedin-K receptor	IC50	=	130.0	nM	6.89	Antagonist activity at human recombinant NK3 receptor expressed in CHO cells ass...	21376585
Neuromedin-K receptor	Ki	=	490.0	nM	6.31	Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in C...	21376585
Substance-P receptor	Ki	=	1900.0	nM	5.72	Binding affinity to human NK1 receptor	21376585
Neuromedin-K receptor	Ki	=	4000.0	nM	5.4	Binding affinity to rat NK3 receptor	21376585
Substance-K receptor	Ki	=	19000.0	nM	4.72	Binding affinity to human NK2 receptor	21376585

PubMed	DOI	Target Context	# Activities
21376585	10.1016/j.bmcl.2011.02.033	Neuromedin-K receptor	3
21376585	10.1016/j.bmcl.2011.02.033	Substance-K receptor	1
21376585	10.1016/j.bmcl.2011.02.033	Substance-P receptor	1
21376585	10.1016/j.bmcl.2011.02.033	Liver microsomes	1
21376585	10.1016/j.bmcl.2011.02.033	Plasma	1

Data from ChEMBL 36 via Core Engine