Compound Detail

CHEMBL4102048

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C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4102048
Phase	Preclinical
Structure Type	MOL
InChI Key	IJUWOYISGCBYSL-GNDHHEKASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

949.1

MW (Da)

-1.14

ALogP

HBA

HBD

303.1

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C49H64N12O8
MW	949.13
Aromatic Rings	3
Heavy Atoms	69
NP-Likeness	0.51

Activity Summary

Kd 6 meas. best 8.7

IC50 5 meas. best 8.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor 4 CHEMBL3719	IC50	8.72	8.72	1.9	1
Melanocortin receptor 4 CHEMBL3719	Kd	8.7	8.65	2.0	2
Melanocortin receptor 4 CHEMBL259	IC50	8.12	8.12	7.5	1
Melanocortin receptor 5 CHEMBL4489	Kd	7.5	7.4	31.6	2
Melanocortin receptor 3 CHEMBL4774	Kd	6.52	6.51	302.0	2
Melanocortin receptor 5 CHEMBL4489	IC50	5.77	5.77	1700.0	1
Melanocortin receptor 3 CHEMBL4774	IC50	5.5	5.5	3200.0	1
Melanocyte-stimulating hormone receptor CHEMBL4077	IC50	5.28	5.28	5200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor 4	IC50	=	1.9	nM	8.72	Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 4 expressed in H...	31845801
Melanocortin receptor 4	Kd	=	1.995	nM	8.7	Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells a...	28813605
Melanocortin receptor 4	Kd	=	2.512	nM	8.6	Antagonist activity at mouse MC4R assessed as antagonist potency by alphascreen ...	33062177
Melanocortin receptor 4	IC50	=	7.5	nM	8.12	Displacement of [125I]-NDP-MSH from human melanocortin receptor 4 expressed in H...	31845801
Melanocortin receptor 5	Kd	=	31.62	nM	7.5	Antagonist activity at mouse MC5R assessed as antagonist potency by alphascreen ...	33062177
Melanocortin receptor 5	Kd	=	50.12	nM	7.3	Antagonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells a...	31845801
Melanocortin receptor 3	Kd	=	302.0	nM	6.52	Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells a...	28813605
Melanocortin receptor 3	Kd	=	316.23	nM	6.5	Antagonist activity at mouse MC3R assessed as antagonist potency by alphascreen ...	33062177
Melanocortin receptor 5	IC50	=	1700.0	nM	5.77	Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 5 expressed in H...	31845801
Melanocortin receptor 3	IC50	=	3200.0	nM	5.5	Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 3 expressed in H...	31845801
Melanocyte-stimulating hormone receptor	IC50	=	5200.0	nM	5.28	Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 1 expressed in H...	31845801

Literature References

PubMed	DOI	Target Context	# Activities
31845801	10.1021/acs.jmedchem.9b00860	Melanocortin receptor 4	3
31845801	10.1021/acs.jmedchem.9b00860	Melanocortin receptor 5	3
28813605	10.1021/acs.jmedchem.7b00856	Melanocortin receptor 3	2
28813605	10.1021/acs.jmedchem.7b00856	Melanocortin receptor 4	2
33062177	10.1021/acsmedchemlett.9b00641	Melanocortin receptor 3	2
33062177	10.1021/acsmedchemlett.9b00641	Melanocortin receptor 4	2
33062177	10.1021/acsmedchemlett.9b00641	Melanocortin receptor 5	2
28813605	10.1021/acs.jmedchem.7b00856	Melanocortin receptor 5	1
28813605	10.1021/acs.jmedchem.7b00856	Melanocyte-stimulating hormone receptor	1
31845801	10.1021/acs.jmedchem.9b00860	Melanocyte-stimulating hormone receptor	1
31845801	10.1021/acs.jmedchem.9b00860	Melanocortin receptor 3	1
33062177	10.1021/acsmedchemlett.9b00641	Melanocyte-stimulating hormone receptor	1

Data from ChEMBL 36 via Core Engine