Compound Detail

CHEMBL5087859

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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5087859
Phase	Preclinical
Structure Type	MOL
InChI Key	PVVLKBSYHAGXBD-PFHMOJLXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1967.4

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C94H127N29O15S2
MW	1967.37

Activity Summary

EC50 3 meas. best 9.01

Ki 3 meas. best 10.16

IC50 1 meas. best 6.78

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocyte-stimulating hormone receptor CHEMBL3795	Ki	10.16	10.16	0.1	1
Melanocortin receptor 4 CHEMBL259	EC50	9.01	8.295	1.0	2
Melanocortin receptor 3 CHEMBL4644	EC50	8.91	8.91	1.2	1
Melanocortin receptor 4 CHEMBL259	Ki	7.52	7.52	30.2	1
Melanocortin receptor 3 CHEMBL4644	Ki	7.29	7.29	51.3	1
Melanocortin receptor 5 CHEMBL4608	IC50	6.78	6.78	166.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocyte-stimulating hormone receptor	Ki	=	0.06918	nM	10.16	Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell ...	34197114
Melanocortin receptor 4	EC50	=	0.9772	nM	9.01	Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 c...	34197114
Melanocortin receptor 3	EC50	=	1.23	nM	8.91	Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 c...	34197114
Melanocortin receptor 4	EC50	=	26.3	nM	7.58	Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 c...	34197114
Melanocortin receptor 4	Ki	=	30.2	nM	7.52	Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell ...	34197114
Melanocortin receptor 3	Ki	=	51.29	nM	7.29	Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell ...	34197114
Melanocortin receptor 5	IC50	=	165.96	nM	6.78	Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK2936E cell ...	34197114

Literature References

PubMed	DOI	Target Context	# Activities
34197114	10.1021/acs.jmedchem.1c00095	Melanocortin receptor 4	3
34197114	10.1021/acs.jmedchem.1c00095	Unchecked	3
34197114	10.1021/acs.jmedchem.1c00095	Melanocyte-stimulating hormone receptor	2
34197114	10.1021/acs.jmedchem.1c00095	Melanocortin receptor 3	2
34197114	10.1021/acs.jmedchem.1c00095	Melanocortin receptor 5	1

Data from ChEMBL 36 via Core Engine