Compound Detail

CHEMBL5594579

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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)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](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5594579
Phase	Preclinical
Structure Type	MOL
InChI Key	RUNDWKUNJRNFDN-QGLGCTBJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3711.6

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C171H297N49O42
MW	3711.56

Activity Summary

IC50 25 meas. best 6.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	6.0	6.0	1000.0	1
U-251 CHEMBL615022	IC50	6.0	6.0	1000.0	1
SK-OV-3 CHEMBL614925	IC50	6.0	6.0	1000.0	1
RPMI-8226 CHEMBL614882	IC50	6.0	6.0	1000.0	1
MDA-MB-435 CHEMBL614697	IC50	6.0	6.0	1000.0	1
A498 CHEMBL614516	IC50	6.0	6.0	1000.0	1
T47D CHEMBL614361	IC50	6.0	6.0	1000.0	1
OVCAR-3 CHEMBL614213	IC50	6.0	6.0	1000.0	1
NHDF CHEMBL614200	IC50	6.0	6.0	1000.0	1
MOLT-4 CHEMBL614177	IC50	6.0	6.0	1000.0	1
CAKI-1 CHEMBL614067	IC50	6.0	6.0	1000.0	1
HL-60 CHEMBL383	IC50	6.0	6.0	1000.0	1
Unchecked CHEMBL612545	IC50	6.0	6.0	1000.0	1
HCT-15 CHEMBL612263	IC50	6.0	6.0	1000.0	1
SW-620 CHEMBL612262	IC50	6.0	6.0	1000.0	1
MDA-MB-231 CHEMBL400	IC50	6.0	6.0	1000.0	1
NCI-H460 CHEMBL396	IC50	6.0	6.0	1000.0	1
HCT-116 CHEMBL394	IC50	6.0	6.0	1000.0	1
A549 CHEMBL392	IC50	6.0	5.29	1000.0	2
PC-3 CHEMBL390	IC50	6.0	6.0	1000.0	1
MCF7 CHEMBL387	IC50	6.0	6.0	1000.0	1
K562 CHEMBL385	IC50	6.0	6.0	1000.0	1
HaCaT CHEMBL614392	IC50	4.72	4.72	19000.0	1
RAW264.7 CHEMBL612557	IC50	4.36	4.36	44000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	6.0	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human A549 cells incubated for 72 hrs by Cell Titer...	39116273
U-251	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human U-251MG cells incubated for 72 hrs by Cell Ti...	39116273
T47D	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human T47D cells incubated for 72 hrs by Cell Titer...	39116273
SW-620	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human SW620 cells incubated for 72 hrs by Cell Tite...	39116273
SK-OV-3	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human SK-OV-3 cells incubated for 72 hrs by Cell Ti...	39116273
RPMI-8226	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human RPMI-8226 cells incubated for 72 hrs by Cell ...	39116273
PC-3	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human PC-3 cells incubated for 72 hrs by Cell Titer...	39116273
OVCAR-3	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human OVCAR-3 cells incubated for 72 hrs by Cell Ti...	39116273
NHDF	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human NHDF cells incubated for 72 hrs by Cell Titer...	39116273
Unchecked	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human MSC cells incubated for 72 hrs by Cell Titer ...	39116273
MOLT-4	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human MOLT-4 cells incubated for 72 hrs by Cell Tit...	39116273
MDA-MB-435	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human MDA-MB-435 cells incubated for 72 hrs by Cell...	39116273
MDA-MB-231	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human MDA-MB-231 cells incubated for 72 hrs by Cell...	39116273
MCF7	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human MCF7 cells incubated for 72 hrs by Cell Titer...	39116273
K562	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human K562 cells incubated for 72 hrs by Cell Titer...	39116273
HL-60	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human HL-60 cells incubated for 72 hrs by Cell Tite...	39116273
HCT-15	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human HCT-15 cells incubated for 72 hrs by Cell Tit...	39116273
HCT-116	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human HCT-116 cells incubated for 72 hrs by Cell Ti...	39116273
NCI-H460	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human NCI-H460 cells incubated for 72 hrs by Cell T...	39116273
DU-145	IC50	=	1000.0	nM	6.0	Anti-cancer activity against human DU-145 cells incubated for 72 hrs by Cell Tit...	39116273

Literature References

PubMed	DOI	Target Context	# Activities
39116273	10.1021/acs.jmedchem.4c00912	Escherichia coli	6
39116273	10.1021/acs.jmedchem.4c00912	Staphylococcus aureus	6
39116273	10.1021/acs.jmedchem.4c00912	MCF7	6
39116273	10.1021/acs.jmedchem.4c00912	ADMET	6
39116273	10.1021/acs.jmedchem.4c00912	K562	5
39116273	10.1021/acs.jmedchem.4c00912	Acinetobacter baumannii	5
39116273	10.1021/acs.jmedchem.4c00912	HL-60	4
39116273	10.1021/acs.jmedchem.4c00912	HCT-116	4
39116273	10.1021/acs.jmedchem.4c00912	Mus musculus	4
39116273	10.1021/acs.jmedchem.4c00912	Klebsiella pneumoniae	3
39116273	10.1021/acs.jmedchem.4c00912	Unchecked	3
39116273	10.1021/acs.jmedchem.4c00912	A549	2
39116273	10.1021/acs.jmedchem.4c00912	Pseudomonas aeruginosa	2
39116273	10.1021/acs.jmedchem.4c00912	RAW264.7	1
39116273	10.1021/acs.jmedchem.4c00912	DU-145	1
39116273	10.1021/acs.jmedchem.4c00912	A498	1
39116273	10.1021/acs.jmedchem.4c00912	Enterococcus faecium	1
39116273	10.1021/acs.jmedchem.4c00912	Monocyte	1
39116273	10.1021/acs.jmedchem.4c00912	Erythrocyte	1
39116273	10.1021/acs.jmedchem.4c00912	Staphylococcus carnosus	1

Data from ChEMBL 36 via Core Engine