Compound Detail

CHEMBL5574505

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NCCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5574505
Phase	Preclinical
Structure Type	MOL
InChI Key	WJWYMLGFMPAHPH-KYQXWEQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1319.7

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C66H98N18O9S
MW	1319.69

Activity Summary

IC50 7 meas. best 4.39

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-937 CHEMBL612794	IC50	4.39	4.39	40900.0	1
Unchecked CHEMBL612545	IC50	4.38	4.38	41800.0	1
A20 CHEMBL613850	IC50	4.2	4.2	62800.0	1
ES-2 CHEMBL5058622	IC50	4.0	4.0	99500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-937	IC50	=	40900.0	nM	4.39	Cytotoxicity against human U-937 cells incubated for 24 hrs by CCK8 assay	38762978
Unchecked	IC50	=	41800.0	nM	4.38	Cytotoxicity against human CoC1 cells incubated for 24 hrs by CCK8 assay	38762978
A20	IC50	=	62800.0	nM	4.2	Cytotoxicity against mouse A20 cells incubated for 24 hrs by CCK8 assay	38762978
ES-2	IC50	=	99500.0	nM	4.0	Cytotoxicity against human ES2 cells incubated for 24 hrs by MTT assay	38762978

Literature References

PubMed	DOI	Target Context	# Activities
38762978	10.1016/j.bmc.2024.117760	A20	2
38762978	10.1016/j.bmc.2024.117760	HepG2	2
38762978	10.1016/j.bmc.2024.117760	Unchecked	2
38762978	10.1016/j.bmc.2024.117760	U-937	1
38762978	10.1016/j.bmc.2024.117760	4T1	1
38762978	10.1016/j.bmc.2024.117760	ES-2	1
38762978	10.1016/j.bmc.2024.117760	HUVEC	1

Data from ChEMBL 36 via Core Engine