Compound Detail

CHEMBL213122

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](N)CC(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL213122
Phase	Preclinical
Structure Type	MOL
InChI Key	RZLPZBLBQNNVLZ-YKSBVNFPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.1

MW (Da)

5.22

ALogP

HBA

HBD

49.6

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 7.6

IC50 2 meas. best 6.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor 4 CHEMBL259	Ki	7.6	7.6	25.0	2
Melanocortin receptor 4 CHEMBL259	IC50	6.25	6.245	560.0	2
Melanocortin receptor 5 CHEMBL4608	Ki	6.0	6.0	1000.0	2
Melanocortin receptor 3 CHEMBL4644	Ki	5.89	5.89	1300.0	2
Melanocyte-stimulating hormone receptor CHEMBL3795	Ki	5.51	5.51	3100.0	2

Parameter	Value	Units	Species
AUC	2558.0	ng.hr.mL-1	Mus musculus
AUC	1762.0	ng.hr.mL-1	Mus musculus
AUC	1762.0	ng.hr.mL-1	Mus musculus
CL	33.3	mL.min-1.kg-1	Mus musculus
CL	33.3	mL.min-1.kg-1	Mus musculus
Cmax	604.0	nM	Mus musculus
Cmax	604.0	nM	Mus musculus
F	34.4	%	Mus musculus
F	34.4	%	Mus musculus
T1/2	3.5	hr	Mus musculus
T1/2	3.5	hr	Mus musculus
Tmax	0.5	hr	Mus musculus
Tmax	0.5	hr	Mus musculus
Vd	10.2	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor 4	Ki	=	25.0	nM	7.6	Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells	16824757
Melanocortin receptor 4	Ki	=	25.0	nM	7.6	Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells	17994683
Melanocortin receptor 4	IC50	=	560.0	nM	6.25	Activity at MC4R assessed as inhibition of alpha MSH-stimulated cAMP production ...	16824757
Melanocortin receptor 4	IC50	=	570.0	nM	6.24	Antagonist activity at human MC4R expressed in HEK293 cells assessed as inhibiti...	17994683
Melanocortin receptor 5	Ki	=	1000.0	nM	6.0	Displacement of [125I]NDP-MSH from human MC5R stably expressed in HEK293 cells	16824757
Melanocortin receptor 5	Ki	=	1000.0	nM	6.0	Displacement of [125I]NDPMSH from human MC5R expressed in HEK293 cells	17994683
Melanocortin receptor 3	Ki	=	1300.0	nM	5.89	Displacement of [125I]NDP-MSH from human MC3R stably expressed in HEK293 cells	16824757
Melanocortin receptor 3	Ki	=	1300.0	nM	5.89	Displacement of [125I]NDPMSH from human MC3R expressed in HEK293 cells	17994683
Melanocyte-stimulating hormone receptor	Ki	=	3100.0	nM	5.51	Displacement of [125I]NDP-MSH from human MC1R stably expressed in HEK293 cells	16824757
Melanocyte-stimulating hormone receptor	Ki	=	3100.0	nM	5.51	Displacement of [125I]NDPMSH from human MC1R expressed in HEK293 cells	17994683

PubMed	DOI	Target Context	# Activities
16824757	10.1016/j.bmcl.2006.06.075	Mus musculus	12
17994683	10.1021/jm701137s	Mus musculus	7
16824757	10.1016/j.bmcl.2006.06.075	Melanocortin receptor 4	2
17994683	10.1021/jm701137s	Melanocortin receptor 4	2
17994683	10.1021/jm701137s	Brain	2
17994683	10.1021/jm701137s	Nucleic Acid	2
17994683	10.1021/jm701137s	Caco-2	2
16824757	10.1016/j.bmcl.2006.06.075	Melanocyte-stimulating hormone receptor	1
16824757	10.1016/j.bmcl.2006.06.075	Melanocortin receptor 3	1
16824757	10.1016/j.bmcl.2006.06.075	Melanocortin receptor 5	1
16824757	10.1016/j.bmcl.2006.06.075	No relevant target	1
17994683	10.1021/jm701137s	No relevant target	1
17994683	10.1021/jm701137s	Melanocortin receptor 5	1
17994683	10.1021/jm701137s	Melanocyte-stimulating hormone receptor	1
17994683	10.1021/jm701137s	Melanocortin receptor 3	1

Data from ChEMBL 36 via Core Engine