Compound Detail

CHEMBL5177476

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CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SC[C@H](N)C(=O)N[C@H]3CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC3=O)C2=O)C(C)C)cc1)C(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5177476
Phase	Preclinical
Structure Type	MOL
InChI Key	QZKFGCHXMTWVQE-HHXOVNKUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2471.1

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C113H184N24O31S3
MW	2471.05

Activity Summary

IC50 3 meas. best 8.41

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NUGC-4 CHEMBL613519	IC50	8.41	8.41	3.9	1
MKN-45 CHEMBL614354	IC50	8.28	8.28	5.3	1
HGC-27 CHEMBL1075463	IC50	6.11	6.11	786.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NUGC-4	IC50	=	3.87	nM	8.41	Cytotoxicity against KK-LC-1-positive human NUGC-4 cells incubated for 72 hrs by...	35932567
MKN-45	IC50	=	5.26	nM	8.28	Cytotoxicity against KK-LC-1-positive human MKN-45 cells incubated for 72 hrs by...	35932567
HGC-27	IC50	=	786.0	nM	6.11	Cytotoxicity against KK-LC-1-negative human HGC-27 cells incubated for 72 hrs by...	35932567

Literature References

PubMed	DOI	Target Context	# Activities
35932567	10.1016/j.ejmech.2022.114617	ADMET	23
35932567	10.1016/j.ejmech.2022.114617	MKN-45	12
35932567	10.1016/j.ejmech.2022.114617	NUGC-4	10
35932567	10.1016/j.ejmech.2022.114617	HGC-27	6
35932567	10.1016/j.ejmech.2022.114617	Kita-kyushu lung cancer antigen 1	4
35932567	10.1016/j.ejmech.2022.114617	Unchecked	2

Data from ChEMBL 36 via Core Engine