Compound Detail

CHEMBL4101216

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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=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)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4101216
Phase	Preclinical
Structure Type	MOL
InChI Key	WQIHSOXKRYCWEW-RMGWGXNZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1681.0

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C77H113N23O16S2
MW	1681.03

Activity Summary

EC50 4 meas. best 8.82

Ki 3 meas. best 8.41

IC50 1 meas. best 7.23

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanocyte-stimulating hormone receptor CHEMBL3795	EC50	8.82	8.82	1.5	1
Melanocyte-stimulating hormone receptor CHEMBL3795	Ki	8.41	8.41	3.9	1
Melanocortin receptor 3 CHEMBL4644	EC50	7.69	7.69	20.4	1
Melanocortin receptor 4 CHEMBL259	EC50	7.56	7.02	27.5	2
Melanocortin receptor 5 CHEMBL4608	IC50	7.23	7.23	58.9	1
Melanocortin receptor 3 CHEMBL4644	Ki	6.49	6.49	323.6	1
Melanocortin receptor 4 CHEMBL259	Ki	6.08	6.08	831.8	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanocyte-stimulating hormone receptor	EC50	=	1.514	nM	8.82	Agonist activity at human MC1R expressed in low doxycyclin-treated HEK293 cell m...	29605997
Melanocyte-stimulating hormone receptor	Ki	=	3.89	nM	8.41	Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cel...	29605997
Melanocortin receptor 3	EC50	=	20.42	nM	7.69	Agonist activity at human MC3R expressed in low doxycyclin-treated HEK293 cell m...	29605997
Melanocortin receptor 4	EC50	=	27.54	nM	7.56	Agonist activity at human MC4R expressed in high doxycyclin-treated HEK293 cell ...	29605997
Melanocortin receptor 5	IC50	=	58.88	nM	7.23	Displacement of [125I]-NDP-alpha-MSH from human MC5R LBD expressed in HEK293 cel...	29605997
Melanocortin receptor 3	Ki	=	323.59	nM	6.49	Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cel...	29605997
Melanocortin receptor 4	EC50	=	331.13	nM	6.48	Agonist activity at human MC4R expressed in low doxycyclin-treated HEK293 cell m...	29605997
Melanocortin receptor 4	Ki	=	831.76	nM	6.08	Displacement of [125I]-NDP-alpha-MSH from human MC4R LBD expressed in HEK293 cel...	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	No relevant target	1

Data from ChEMBL 36 via Core Engine