Compound Detail

CHEMBL1801036

CYCLOVIOLACIN O13

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CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC3=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1801036
Name	CYCLOVIOLACIN O13
Phase	Preclinical
Structure Type	BOTH
InChI Key	HHLPYNQQOPKSJQ-XVGLBWMNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3124.7

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C133H207N37O38S6
MW	3124.74

Activity Summary

IC50 9 meas. best 6.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HUVEC CHEMBL613979	IC50	6.3	6.3	500.0	1
PC-3 CHEMBL390	IC50	6.22	6.22	600.0	1
HeLa CHEMBL399	IC50	6.16	6.16	700.0	1
SH-SY5Y CHEMBL614910	IC50	5.67	5.59	2150.0	2
U-87 MG CHEMBL614247	IC50	5.59	5.53	2570.0	2
ADMET CHEMBL612558	IC50	4.96	4.96	11000.0	1
Erythrocyte CHEMBL4296518	IC50	4.83	4.83	14900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	IC50	=	500.0	nM	6.3	Cytotoxicty against HUVEC after 24 hrs by MTT assay	32437150
PC-3	IC50	=	600.0	nM	6.22	Cytotoxicty against human PC3 cells after 24 hrs by MTT assay	32437150
HeLa	IC50	=	700.0	nM	6.16	Cytotoxicty against human HeLa cells after 24 hrs by MTT assay	32437150
SH-SY5Y	IC50	=	2150.0	nM	5.67	Cytotoxicity against human SH-SY5Y cells using best fit nonlinear regression ana...	35044783
U-87 MG	IC50	=	2570.0	nM	5.59	Cytotoxicity against human U-87 MG cells using best fit nonlinear regression ana...	35044783
SH-SY5Y	IC50	=	3070.0	nM	5.51	Cytotoxicity against human SH-SY5Y cells assessed as cell viability using raw in...	35044783
U-87 MG	IC50	=	3360.0	nM	5.47	Cytotoxicity against human U-87 MG cells assessed as cell viability using raw in...	35044783
ADMET	IC50	=	11000.0	nM	4.96	Hemolytic activity in human type A RBC assessed as hemolysis after 1 hr by micro...	20718473
Erythrocyte	IC50	=	14900.0	nM	4.83	Hemolytic activity in human red blood cells after 1 hr	32437150

Literature References

PubMed	DOI	Target Context	# Activities
35044783	10.1021/acs.jnatprod.1c00595	SH-SY5Y	3
35044783	10.1021/acs.jnatprod.1c00595	U-87 MG	3
20718473	10.1021/np1000413	ADMET	1
32437150	10.1021/acs.jnatprod.9b01218	PC-3	1
32437150	10.1021/acs.jnatprod.9b01218	HeLa	1
32437150	10.1021/acs.jnatprod.9b01218	HUVEC	1
32437150	10.1021/acs.jnatprod.9b01218	Erythrocyte	1

Data from ChEMBL 36 via Core Engine