Compound Detail

CHEMBL5199001

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CC(C)C[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5199001
Phase	Preclinical
Structure Type	MOL
InChI Key	WQPPCADSQXXOLW-FVPVMZIUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1656.9

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C76H113N21O19S
MW	1656.94

Activity Summary

IC50 2 meas. best 8.9

Kd 2 meas. best 7.32

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanoma-associated antigen 4 CHEMBL4296022	IC50	8.9	8.9	1.3	1
Unchecked CHEMBL612545	IC50	7.87	7.87	13.5	1
Melanoma-associated antigen 4 CHEMBL4296022	Kd	7.32	7.29	47.4	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanoma-associated antigen 4	IC50	=	1.26	nM	8.9	Inhibition of Eu-W1024 streptavidin-labeled MAGEA4 (unknown origin) expressed in...	35522528
Unchecked	IC50	=	13.5	nM	7.87	Inhibition of biotinylated Eu-W1024 streptavidin-labeled MAGEA4 (unknown origin)...	35522528
Melanoma-associated antigen 4	Kd	=	47.4	nM	7.32	Binding affinity to recombinant N-terminal His-tagged MAGEA4-MH domain (unknown ...	35522528
Melanoma-associated antigen 4	Kd	=	55.5	nM	7.26	Binding affinity to MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(...	35522528

Literature References

PubMed	DOI	Target Context	# Activities
35522528	10.1021/acs.jmedchem.2c00185	Melanoma-associated antigen 4	3
35522528	10.1021/acs.jmedchem.2c00185	Unchecked	1

Data from ChEMBL 36 via Core Engine