TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 470.066 | Formula: C17H10Br2O6
H donors: 0 H acceptors: 3 LogP: 3.18 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OC)C(=O)c1coc2c1C(=O)C(=O)C(=C2Br)Br
InChi: 1S/C17H10Br2O6/c1-23-9-4-3-7(5-10(9)24-2)14(20)8-6-25-17-11(8)15(21)16(22)12(18)13(17)19/h3-6H,1-2H3
InChiKey: OVLLPDKXUQIASU-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	peptide deformylase (mitochondrial)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	Peptide deformylase, related	Get druggable targets OG5_128237	All targets in OG5_128237
Toxoplasma gondii	hypothetical protein	Get druggable targets OG5_128237	All targets in OG5_128237
Plasmodium berghei	peptide deformylase, putative	Get druggable targets OG5_128237	All targets in OG5_128237
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	Get druggable targets OG5_128237	All targets in OG5_128237
Treponema pallidum	polypeptide deformylase (def)	Get druggable targets OG5_128237	All targets in OG5_128237
Chlamydia trachomatis	peptide deformylase	Get druggable targets OG5_128237	All targets in OG5_128237
Plasmodium vivax	peptide deformylase, putative	Get druggable targets OG5_128237	All targets in OG5_128237
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	Get druggable targets OG5_128237	All targets in OG5_128237
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	Get druggable targets OG5_128237	All targets in OG5_128237
Plasmodium knowlesi	peptide deformylase, putative	Get druggable targets OG5_128237	All targets in OG5_128237
Plasmodium yoelii	polypeptide deformylase, putative	Get druggable targets OG5_128237	All targets in OG5_128237
Mycobacterium ulcerans	peptide deformylase	Get druggable targets OG5_128237	All targets in OG5_128237
Plasmodium falciparum	peptide deformylase	Get druggable targets OG5_128237	All targets in OG5_128237

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Leishmania major	polypeptide deformylase-like protein, putative	peptide deformylase (mitochondrial)	243 aa	207 aa	27.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0091	0.1356	0.0463
Chlamydia trachomatis	peptide deformylase	0.0279	0.5365	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0215	0.3996	1
Schistosoma mansoni	tar DNA-binding protein	0.0048	0.0442	0.2384
Brugia malayi	RNA binding protein	0.0048	0.0442	1
Treponema pallidum	polypeptide deformylase (def)	0.0279	0.5365	0.5
Trypanosoma brucei	Polypeptide deformylase 1	0.0106	0.1688	0.4133
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0082	0.1162	0.1889
Plasmodium vivax	peptide deformylase, putative	0.0279	0.5365	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0036	0.0183	0.0306
Mycobacterium ulcerans	peptide deformylase	0.0279	0.5365	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0102	0.1585	0.3871
Echinococcus granulosus	thioredoxin glutathione reductase	0.0036	0.0183	0.0183
Brugia malayi	Thioredoxin reductase	0.0036	0.0183	0.4132
Leishmania major	mitochondrial DNA polymerase beta	0.0215	0.3996	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0037	0.0203	0.0358
Plasmodium falciparum	peptide deformylase	0.0279	0.5365	1
Entamoeba histolytica	hypothetical protein	0.0027	0	0.5
Echinococcus granulosus	tar DNA binding protein	0.0048	0.0442	0.0442
Entamoeba histolytica	hypothetical protein	0.0027	0	0.5
Schistosoma mansoni	cellular tumor antigen P53	0.0073	0.0967	0.5213
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0215	0.3996	1
Toxoplasma gondii	thioredoxin reductase	0.0036	0.0183	0.005
Mycobacterium tuberculosis	Probable oxidoreductase	0.0091	0.1356	0.2264
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0106	0.1688	0.4133
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0102	0.1585	0.3871
Onchocerca volvulus		0.0073	0.0967	0.5
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.0279	0.5365	1
Mycobacterium tuberculosis	Probable reductase	0.0082	0.1162	0.1889
Schistosoma mansoni	tar DNA-binding protein	0.0048	0.0442	0.2384
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0082	0.1162	0.1889
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0106	0.1688	0.4133
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.0279	0.5365	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0113	0.1829	0.3177
Brugia malayi	glutathione reductase	0.0036	0.0183	0.4132
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0091	0.1356	0.2264
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.0279	0.5365	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0091	0.1356	0.2264
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0082	0.1162	0.1889
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0102	0.1585	0.3677
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0215	0.3996	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0036	0.0183	0.0183
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0106	0.1688	0.4133
Echinococcus multilocularis	tumor protein p63	0.0496	1	1
Trypanosoma brucei	Peptide deformylase 2	0.0106	0.1688	0.4133
Brugia malayi	RNA recognition motif domain containing protein	0.0048	0.0442	1
Echinococcus multilocularis	tar DNA binding protein	0.0048	0.0442	0.0442
Entamoeba histolytica	hypothetical protein	0.0027	0	0.5
Trypanosoma brucei	trypanothione reductase	0.0036	0.0183	0.0306
Schistosoma mansoni	tar DNA-binding protein	0.0048	0.0442	0.2384
Schistosoma mansoni	tar DNA-binding protein	0.0048	0.0442	0.2384
Leishmania major	polypeptide deformylase-like protein, putative	0.0106	0.1688	0.3947
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0082	0.1162	0.1889
Loa Loa (eye worm)	TAR-binding protein	0.0048	0.0442	0.3308
Toxoplasma gondii	hypothetical protein	0.0279	0.5365	1
Schistosoma mansoni	tar DNA-binding protein	0.0048	0.0442	0.2384
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0048	0.0442	0.3308
Brugia malayi	TAR-binding protein	0.0048	0.0442	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0967	1
Entamoeba histolytica	hypothetical protein	0.0027	0	0.5
Loa Loa (eye worm)	RNA binding protein	0.0048	0.0442	0.3308
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0106	0.1688	0.4133
Mycobacterium tuberculosis	Probable dehydrogenase	0.0082	0.1162	0.1889

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10 uM	Inhibition of human peptide deformylase after 1 hr by fluorescence polarization based competition assay	ChEMBL.	21719286
IC50 (functional)	= 25 uM	Cytotoxicity against human MOLT3 cells	ChEMBL.	21719286
IC50 (functional)	= 28 uM	Cytotoxicity against human Jurkat cells	ChEMBL.	21719286
IC50 (functional)	= 42 uM	Cytotoxicity against human HL60 cells	ChEMBL.	21719286
IC50 (functional)	= 64 uM	Cytotoxicity against human vincristine-resistant HL60 cells	ChEMBL.	21719286
IC50 (binding)	> 100 uM	Inhibition of Escherichia coli peptide deformylase after 1 hr by fluorescence polarization based competition assay	ChEMBL.	21719286
IC50 (ADMET)	= 100 uM	Cytotoxicity against human HEK293 cells	ChEMBL.	21719286
IC50 (functional)	= 100 uM	Cytotoxicity against human Y79 cells	ChEMBL.	21719286
Inhibition (binding)	= 46 %	Inhibition of human recombinant MMP1 at 100 uM after 1 hr by fluorescence polarization based competition assay	ChEMBL.	21719286
Inhibition (binding)	= 53 %	Inhibition of Escherichia coli peptide deformylase at 100 uM after 1 hr by fluorescence polarization based competition assay	ChEMBL.	21719286
Inhibition (binding)	= 96 %	Inhibition of porcine kidney microsomal aminopeptidase N at 100 uM after 1 hr by fluorescence polarization based competition assay	ChEMBL.	21719286
Inhibition (binding)	= 100 %	Inhibition of human peptide deformylase at 100 uM after 1 hr by fluorescence polarization based competition assay	ChEMBL.	21719286

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL1807999

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1026497