Compound Detail

CHEMBL379627

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N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL379627
Phase	Preclinical
Structure Type	MOL
InChI Key	NKDXCOMNRCSRHU-MLMSKLGMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

739.9

MW (Da)

0.81

ALogP

HBA

HBD

251.9

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 9.38

Ki 1 meas. best 6.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor (M1 and M4) CHEMBL2111423	EC50	9.38	9.38	0.4	1
Melanocortin receptor 4 CHEMBL259	Ki	6.17	6.17	670.0	1
Melanocyte-stimulating hormone receptor CHEMBL3795	EC50	5.88	5.88	1303.7	1
Melanocortin receptor 4 CHEMBL259	EC50	5.51	5.51	3121.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor (M1 and M4)	EC50	=	0.42	nM	9.38	Selectivity for human MC4R over MC1R	16678415
Melanocortin receptor 4	Ki	=	670.0	nM	6.17	Displacement of [125I]NDP-alpha-MSH from human cloned MC4R expressed in HEK293 c...	16678415
Melanocyte-stimulating hormone receptor	EC50	=	1303.7	nM	5.88	Activity at human MC1R by cAMP accumulation in SaoS2 cells	16678415
Melanocortin receptor 4	EC50	=	3121.2	nM	5.51	Activity at human MC4R by cAMP accumulation in SaoS2 cells	16678415

PubMed	DOI	Target Context	# Activities
16678415	10.1016/j.bmcl.2006.04.050	Melanocortin receptor 4	2
16678415	10.1016/j.bmcl.2006.04.050	Melanocortin receptor (M1 and M4)	1
16678415	10.1016/j.bmcl.2006.04.050	Melanocyte-stimulating hormone receptor	1

Data from ChEMBL 36 via Core Engine