TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 694.526 | Formula: C33H32BrN3O9
H donors: 4 H acceptors: 6 LogP: 2.93 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: BrCC(=O)OCCCCn1c(=O)c2c(c1=O)c1c3ccccc3[nH]c1c1c2c2ccccc2n1C1OC(CO)C(C(C1O)O)OC
InChi: 1S/C33H32BrN3O9/c1-44-30-20(15-38)46-33(29(41)28(30)40)37-19-11-5-3-9-17(19)23-25-24(22-16-8-2-4-10-18(16)35-26(22)27(23)37)31(42)36(32(25)43)12-6-7-13-45-21(39)14-34/h2-5,8-11,20,28-30,33,35,38,40-41H,6-7,12-15H2,1H3
InChiKey: BVSYWRUXRMPTKX-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0088	0.0897	0.5
Onchocerca volvulus		0.0072	0	0.5
Trichomonas vaginalis	glutathione reductase, putative	0.0088	0.0897	0.5
Plasmodium falciparum	thioredoxin reductase	0.0088	0.0897	0.0897
Treponema pallidum	NADH oxidase	0.0088	0.0897	0.5
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0088	0.0897	0.5
Onchocerca volvulus		0.0072	0	0.5
Onchocerca volvulus		0.0072	0	0.5
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0088	0.0897	0.5
Trypanosoma cruzi	trypanothione reductase, putative	0.0254	1	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0088	0.0897	0.0897
Loa Loa (eye worm)	thioredoxin reductase	0.0254	1	1
Trichomonas vaginalis	mercuric reductase, putative	0.0088	0.0897	0.5
Loa Loa (eye worm)	glutathione reductase	0.0254	1	1
Plasmodium falciparum	thioredoxin reductase	0.0254	1	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0254	1	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0088	0.0897	0.5
Plasmodium falciparum	glutathione reductase	0.0088	0.0897	0.0897
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0088	0.0897	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0254	1	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0088	0.0897	0.5
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0088	0.0897	0.0897
Onchocerca volvulus		0.0072	0	0.5
Brugia malayi	Thioredoxin reductase	0.0254	1	1
Leishmania major	trypanothione reductase	0.0254	1	1
Onchocerca volvulus		0.0072	0	0.5
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0088	0.0897	0.5
Onchocerca volvulus		0.0072	0	0.5
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0088	0.0897	0.0897
Onchocerca volvulus		0.0072	0	0.5
Onchocerca volvulus		0.0072	0	0.5
Onchocerca volvulus		0.0072	0	0.5
Plasmodium falciparum	glutathione reductase	0.0254	1	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0088	0.0897	0.5
Onchocerca volvulus		0.0072	0	0.5
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0088	0.0897	0.0897
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0254	1	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0088	0.0897	0.0897
Toxoplasma gondii	NADPH-glutathione reductase	0.0088	0.0897	0.0897
Echinococcus granulosus	thioredoxin glutathione reductase	0.0254	1	1
Toxoplasma gondii	thioredoxin reductase	0.0254	1	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0088	0.0897	0.0897
Loa Loa (eye worm)	hypothetical protein	0.008	0.0441	0.0441
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0088	0.0897	0.0897
Plasmodium vivax	glutathione reductase, putative	0.0254	1	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0088	0.0897	0.0897
Trypanosoma brucei	trypanothione reductase	0.0254	1	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0088	0.0897	0.0897

Activities

Activity type	Activity value	Assay description	Source	Reference
Antimicrobial activity (functional)	0	Antimicrobial activity against gram-positive Bacillus cereusATCC 14579 was determined by antibiogram test.+/- means growth inhibition zone was 6-7 mm.	ChEMBL.	10052965
CC50 (functional)	= 0.57 uM	Cytotoxicity of the compound against HIV-1 Lai infected CEM-SS cells	ChEMBL.	10052965
CC50 (functional)	= 0.57 uM	Cytotoxicity of the compound against HIV-1 Lai infected CEM-SS cells	ChEMBL.	10052965
DeltaTm (binding)	= 0	Variation in melting temperature(deltaTm) of helix-to-coil transition of DNA was reported.	ChEMBL.	10052965
IC50 (functional)	= 0.5 uM	Anti-HIV-1 activity in CEM-SS cells was measured by the quantification of the reverse transcriptase activity, associated with the virus particles released from HIV-1 infected cells in the culture medium.	ChEMBL.	10052965
IC50 (functional)	= 0.5 uM	Anti-HIV-1 activity in CEM-SS cells was measured by the quantification of the reverse transcriptase activity, associated with the virus particles released from HIV-1 infected cells in the culture medium.	ChEMBL.	10052965
IC50 (functional)	= 1.94 uM	Cytotoxicity of the compound against P388 leukemia cells	ChEMBL.	10052965
IC50 (functional)	= 1.94 uM	Cytotoxicity of the compound against P388 leukemia cells	ChEMBL.	10052965
IC50 (functional)	> 14.4 uM	Cytotoxicity of the compound against P388/CPT5 leukemia cells.	ChEMBL.	10052965
IC50 (functional)	> 14.4 uM	Cytotoxicity of the compound against P388/CPT5 leukemia cells.	ChEMBL.	10052965
IC50 (binding)	> 144 uM	Inhibition of protein kinase C (PKC)	ChEMBL.	10052965
IC50 (binding)	> 144 uM	Inhibition of protein kinase C (PKC)	ChEMBL.	10052965
MIC (binding)	= 1.44 uM	Minimum inhibitory concentration of the compound against DNA topoisomerase I	ChEMBL.	10052965
MIC (binding)	= 1.44 uM	Minimum inhibitory concentration of the compound against DNA topoisomerase I	ChEMBL.	10052965
MIC (functional)	> 72 uM	Minimum inhibitory concentration of the compound against gram-positive Bacillus cereus	ChEMBL.	10052965
Resistance index (functional)	> 7.4	Resistance Index (RI) of the compound refers to the ratio of the [IC50 (P388/CPT5)] / IC50 P388.	ChEMBL.	10052965
Selectivity index (functional)	= 1.1	Selectivity Index (SI) of the compound refers to the ratio of the anti HIV activities CC50/IC50 in HIV-1 Lai infected CEM-SS cells.	ChEMBL.	10052965

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	10052965
Homo sapiens	ChEMBL23	10052965

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL154620

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 268061