Compound Detail

CHEMBL525223

CYCLOVIOLACIN O2

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CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)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](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N4CCC[C@H]4C(=O)N2)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=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](Cc2ccc(O)cc2)NC3=O)NC(=O)CNC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL525223
Name	CYCLOVIOLACIN O2
Phase	Preclinical
Structure Type	BOTH
InChI Key	LPRLNBIIZMVTNT-CGJDGIRVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3158.8

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C133H209N37O40S6
MW	3158.76

Activity Summary

IC50 12 meas. best 7.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RPMI-8226 CHEMBL614882	IC50	7.0	6.98	100.0	2
CCRF-CEM CHEMBL382	IC50	6.96	6.96	110.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.96	6.96	110.0	3
U-937 CHEMBL612794	IC50	6.96	6.96	110.0	1
U-937/GTB CHEMBL612795	IC50	6.96	6.74	110.0	2
R1 CHEMBL614383	IC50	6.96	6.96	110.0	1
ACHN CHEMBL614519	IC50	6.96	6.96	110.0	1
ADMET CHEMBL612558	IC50	4.44	4.44	36000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RPMI-8226	IC50	=	100.0	nM	7.0	Cytotoxicity against human RPMI8226/S cells after 72 hrs by trypan blue exclusio...	14987049
RPMI-8226	IC50	=	110.0	nM	6.96	Cytotoxicity against human RPMI8226/S cells after 72 hrs by fluorometric microcu...	20718473
NON-PROTEIN TARGET	IC50	=	110.0	nM	6.96	Cytotoxicity against human 8226/DOX40 cells after 72 hrs by fluorometric microcu...	20718473
NON-PROTEIN TARGET	IC50	=	110.0	nM	6.96	Cytotoxicity against human 8226/LR-5 cells after 72 hrs by fluorometric microcul...	20718473
U-937/GTB	IC50	=	110.0	nM	6.96	Cytotoxicity against human U937/GTB cells after 72 hrs by fluorometric microcult...	20718473
U-937	IC50	=	110.0	nM	6.96	Cytotoxicity against human vincristine-resistant U937 cells after 72 hrs by fluo...	20718473
ACHN	IC50	=	110.0	nM	6.96	Cytotoxicity against human ACHN cells after 72 hrs by fluorometric microculture ...	20718473
CCRF-CEM	IC50	=	110.0	nM	6.96	Cytotoxicity against human CCRF-CEM cells after 72 hrs by fluorometric microcult...	20718473
NON-PROTEIN TARGET	IC50	=	110.0	nM	6.96	Cytotoxicity against human CEM/VM1 cells after 72 hrs by fluorometric microcultu...	20718473
R1	IC50	=	110.0	nM	6.96	Cytotoxicity against mouse R1 cells after 72 hrs by fluorometric microculture cy...	20718473
U-937/GTB	IC50	=	300.0	nM	6.52	Cytotoxicity against human U937/GTB cells after 72 hrs by trypan blue exclusion ...	14987049
ADMET	IC50	=	36000.0	nM	4.44	Hemolytic activity in human type A RBC assessed as hemolysis after 1 hr by micro...	20718473

Literature References

PubMed	DOI	Target Context	# Activities
20718473	10.1021/np1000413	NON-PROTEIN TARGET	3
14987049	10.1021/np030101l	U-937/GTB	1
14987049	10.1021/np030101l	RPMI-8226	1
20718473	10.1021/np1000413	RPMI-8226	1
20718473	10.1021/np1000413	U-937/GTB	1
20718473	10.1021/np1000413	U-937	1
20718473	10.1021/np1000413	ACHN	1
20718473	10.1021/np1000413	CCRF-CEM	1
20718473	10.1021/np1000413	R1	1
20718473	10.1021/np1000413	ADMET	1

Data from ChEMBL 36 via Core Engine