Compound Detail

CHEMBL448081

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N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL448081
Phase	Preclinical
Structure Type	MOL
InChI Key	JCWSTHXQYUMWKE-VNACGOBZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

944.0

MW (Da)

1.57

ALogP

HBA

HBD

338.1

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor 3 CHEMBL4644	IC50	6.72	6.72	190.0	1
Melanocyte-stimulating hormone receptor CHEMBL3795	IC50	6.12	6.12	760.0	1
Melanocortin receptor 5 CHEMBL4608	IC50	6.12	6.12	760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor 3	IC50	=	190.0	nM	6.72	Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 3 recepto...	18412316
Melanocyte-stimulating hormone receptor	IC50	=	760.0	nM	6.12	Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 1 recepto...	18412316
Melanocortin receptor 5	IC50	=	760.0	nM	6.12	Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 5 recepto...	18412316

PubMed	DOI	Target Context	# Activities
18412316	10.1021/jm701181n	Melanocyte-stimulating hormone receptor	3
18412316	10.1021/jm701181n	Melanocortin receptor 3	3
18412316	10.1021/jm701181n	Melanocortin receptor 5	3
18412316	10.1021/jm701181n	Melanocortin receptor 4	3

Data from ChEMBL 36 via Core Engine