Compound Detail

CHEMBL5596860

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CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCC(=O)O)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5596860
Phase	Preclinical
Structure Type	MOL
InChI Key	HLEROISDTYDZAR-JLQTWWGSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1721.3

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C84H161N21O16
MW	1721.34

Activity Summary

IC50 5 meas. best 5.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.15	5.15	7153.0	1
A549 CHEMBL392	IC50	4.99	4.99	10260.0	1
MCF7 CHEMBL387	IC50	4.8	4.8	15670.0	1
Unchecked CHEMBL612545	IC50	4.7	4.7	20140.0	1
HK-2 CHEMBL4296428	IC50	4.41	4.41	38710.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	7.6	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	7153.0	nM	5.15	Cytotoxicity against human HeLa cells assessed as inhibition of cell growth incu...	38795519
A549	IC50	=	10260.0	nM	4.99	Cytotoxicity against human A549 cells assessed as inhibition of cell growth incu...	38795519
MCF7	IC50	=	15670.0	nM	4.8	Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu...	38795519
Unchecked	IC50	=	20140.0	nM	4.7	Cytotoxicity against RG cells (unknown origin) assessed as inhibition of cell gr...	38795519
HK-2	IC50	=	38710.0	nM	4.41	Cytotoxicity against HK-2 cells assessed as inhibition of cell growth incubated ...	38795519

Literature References

PubMed	DOI	Target Context	# Activities
38795519	10.1016/j.ejmech.2024.116519	ADMET	23
38795519	10.1016/j.ejmech.2024.116519	MCF7	13
38795519	10.1016/j.ejmech.2024.116519	Cell membrane	11
38795519	10.1016/j.ejmech.2024.116519	4T1	6
38795519	10.1016/j.ejmech.2024.116519	HeLa	1
38795519	10.1016/j.ejmech.2024.116519	Unchecked	1
38795519	10.1016/j.ejmech.2024.116519	A549	1
38795519	10.1016/j.ejmech.2024.116519	HK-2	1
38795519	10.1016/j.ejmech.2024.116519	Erythrocyte	1

Data from ChEMBL 36 via Core Engine