Compound Detail

CHEMBL12811

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CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL12811
Phase	Preclinical
Structure Type	MOL
InChI Key	KNHNIKFGCWUBOJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.6

MW (Da)

3.25

ALogP

HBA

HBD

30.0

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor (M1 and M4) CHEMBL2111423	IC50	7.28	7.28	52.0	1
Melanocortin receptor 4 CHEMBL259	IC50	7.28	6.97	52.0	2
Unchecked CHEMBL612545	IC50	6.66	6.66	220.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor 4	IC50	=	52.0	nM	7.28	In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin ...	12502354
Melanocortin receptor (M1 and M4)	IC50	=	52.0	nM	7.28	Tested for inhibition of AgRP (agouti related protein) binding to MC4 receptor	15482933
Melanocortin receptor 4	IC50	=	217.0	nM	6.66	In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Mela...	12502354
Unchecked	IC50	=	220.0	nM	6.66	Tested for inhibition of NDP-MSH binding	15482933

PubMed	DOI	Target Context	# Activities
12502354	10.1021/jm0255522	Melanocortin receptor 4	3
15482933	10.1016/j.bmcl.2004.08.055	Melanocortin receptor (M1 and M4)	1
15482933	10.1016/j.bmcl.2004.08.055	Unchecked	1

Data from ChEMBL 36 via Core Engine