Compound Detail

CHEMBL4073016

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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](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4073016
Phase	Preclinical
Structure Type	MOL
InChI Key	DXKQQTYKXIZRRJ-ODKVGLBFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1729.0

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C80H109N23O17S2
MW	1729.03

Activity Summary

EC50 4 meas. best 8.21

Ki 3 meas. best 6.51

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocortin receptor 4 CHEMBL259	EC50	8.21	7.575	6.2	2
Melanocyte-stimulating hormone receptor CHEMBL3795	EC50	7.01	7.01	97.7	1
Unchecked CHEMBL612545	Ki	6.51	6.51	310.0	1
Melanocyte-stimulating hormone receptor CHEMBL3795	Ki	6.47	6.47	338.8	1
Melanocortin receptor 4 CHEMBL259	Ki	6.21	6.21	616.6	1
Melanocortin receptor 3 CHEMBL4644	EC50	6.0	6.0	1000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocortin receptor 4	EC50	=	6.166	nM	8.21	Agonist activity at human MC4R expressed in high doxycyclin-treated HEK293 cell ...	29605997
Melanocyte-stimulating hormone receptor	EC50	=	97.72	nM	7.01	Agonist activity at human MC1R expressed in low doxycyclin-treated HEK293 cell m...	29605997
Melanocortin receptor 4	EC50	=	114.82	nM	6.94	Agonist activity at human MC4R expressed in low doxycyclin-treated HEK293 cell m...	29605997
Unchecked	Ki	=	310.0	nM	6.51	Inhibition of bovine trypsin using Boc-QAR-pNA as substrate preincubated for 1 h...	29605997
Melanocyte-stimulating hormone receptor	Ki	=	338.84	nM	6.47	Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cel...	29605997
Melanocortin receptor 4	Ki	=	616.6	nM	6.21	Displacement of [125I]-NDP-alpha-MSH from human MC4R LBD expressed in HEK293 cel...	29605997
Melanocortin receptor 3	EC50	=	1000.0	nM	6.0	Agonist activity at human MC3R expressed in low doxycyclin-treated HEK293 cell m...	29605997

Literature References

PubMed	DOI	Target Context	# Activities
29605997	10.1021/acs.jmedchem.8b00170	Melanocortin receptor 4	6
29605997	10.1021/acs.jmedchem.8b00170	Melanocyte-stimulating hormone receptor	4
29605997	10.1021/acs.jmedchem.8b00170	Melanocortin receptor 3	4
29605997	10.1021/acs.jmedchem.8b00170	Melanocortin receptor 5	2
29605997	10.1021/acs.jmedchem.8b00170	Unchecked	1
29605997	10.1021/acs.jmedchem.8b00170	Serum	1
29605997	10.1021/acs.jmedchem.8b00170	No relevant target	1

Data from ChEMBL 36 via Core Engine