Compound Detail

CHEMBL5170533

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CCCC[C@@H]1NC(=O)[C@@H]2CSCCCSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5170533
Phase	Preclinical
Structure Type	MOL
InChI Key	HJERQRDKWIWHPW-RJVDFBNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2097.5

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C97H133N33O17S2
MW	2097.48

Activity Summary

EC50 3 meas. best 9.85

Ki 3 meas. best 8.88

IC50 1 meas. best 6.59

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocyte-stimulating hormone receptor CHEMBL3795	EC50	9.85	9.85	0.1	1
Melanocortin receptor 3 CHEMBL4644	EC50	9.52	9.52	0.3	1
Melanocyte-stimulating hormone receptor CHEMBL3795	Ki	8.88	8.88	1.3	1
Melanocortin receptor 4 CHEMBL259	EC50	8.54	8.54	2.9	1
Melanocortin receptor 3 CHEMBL4644	Ki	7.71	7.71	19.5	1
Melanocortin receptor 4 CHEMBL259	Ki	7.35	7.35	44.7	1
Melanocortin receptor 5 CHEMBL4608	IC50	6.59	6.59	257.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocyte-stimulating hormone receptor	EC50	=	0.1413	nM	9.85	Agonist activity at human MC1R expressed in HEK2936E cells assessed as cAMP prod...	36167503
Melanocortin receptor 3	EC50	=	0.302	nM	9.52	Agonist activity at human MC3R expressed in HEK2936E cells assessed as cAMP prod...	36167503
Melanocyte-stimulating hormone receptor	Ki	=	1.318	nM	8.88	Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell ...	36167503
Melanocortin receptor 4	EC50	=	2.884	nM	8.54	Antagonist activity at human MC4R expressed in HEK2936E cells assessed as cAMP p...	36167503
Melanocortin receptor 3	Ki	=	19.5	nM	7.71	Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell ...	36167503
Melanocortin receptor 4	Ki	=	44.67	nM	7.35	Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell ...	36167503
Melanocortin receptor 5	IC50	=	257.04	nM	6.59	Agonist activity at human MC5R expressed in HEK2936E cells assessed as cAMP prod...	36167503

Literature References

PubMed	DOI	Target Context	# Activities
36167503	10.1021/acs.jmedchem.2c00793	Unchecked	4
36167503	10.1021/acs.jmedchem.2c00793	Melanocyte-stimulating hormone receptor	2
36167503	10.1021/acs.jmedchem.2c00793	Melanocortin receptor 3	2
36167503	10.1021/acs.jmedchem.2c00793	Melanocortin receptor 4	2
36167503	10.1021/acs.jmedchem.2c00793	Melanocortin receptor 5	1

Data from ChEMBL 36 via Core Engine