Compound Detail

CHEMBL5090055

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CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5090055
Phase	Preclinical
Structure Type	MOL
InChI Key	GXCNZQOZVJURKD-DXBOVLASSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2878.3

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C116H177N35O39S6
MW	2878.30

Activity Summary

IC50 4 meas. best 5.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-87 MG CHEMBL614247	IC50	5.54	5.48	2910.0	2
SH-SY5Y CHEMBL614910	IC50	5.54	5.495	2880.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SH-SY5Y	IC50	=	2880.0	nM	5.54	Cytotoxicity against human SH-SY5Y cells using best fit nonlinear regression ana...	35044783
U-87 MG	IC50	=	2910.0	nM	5.54	Cytotoxicity against human U-87 MG cells using best fit nonlinear regression ana...	35044783
SH-SY5Y	IC50	=	3530.0	nM	5.45	Cytotoxicity against human SH-SY5Y cells assessed as cell viability using raw in...	35044783
U-87 MG	IC50	=	3760.0	nM	5.42	Cytotoxicity against human U-87 MG cells assessed as cell viability using raw in...	35044783

Literature References

PubMed	DOI	Target Context	# Activities
35044783	10.1021/acs.jnatprod.1c00595	U-87 MG	10
35044783	10.1021/acs.jnatprod.1c00595	SH-SY5Y	4
35044783	10.1021/acs.jnatprod.1c00595	U-251	1

Data from ChEMBL 36 via Core Engine