TDR Targets

Basic information

Technical information

TDR Targets ID: 434199
Name: 6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl] indole-2,3-dione
MW: 384.147 | Formula: C16H9BrF3NO2
H donors: 0 H acceptors: 2 LogP: 3.97 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Brc1ccc2c(c1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)C2=O
InChi: 1S/C16H9BrF3NO2/c17-11-5-6-12-13(7-11)21(15(23)14(12)22)8-9-1-3-10(4-2-9)16(18,19)20/h1-7H,8H2
InChiKey: ABBFMWWAEOPKLV-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

6-bromo-1-[[4-(trifluoromethyl)phenyl]methyl]indoline-2,3-dione
6-bromo-1-[4-(trifluoromethyl)benzyl]isatin

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
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0594	0.0722	0.0701
Echinococcus multilocularis	glutamate receptor 2	0.0594	0.0722	0.0701
Schistosoma mansoni	hypothetical protein	0.0178	0.0185	0.02
Echinococcus granulosus	tyrosine kinase	0.0594	0.0722	0.0701
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.529	0.679	0.6783
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.008	0.0059	0.5
Leishmania major	extracellular receptor, putative	0.0594	0.0722	0.5
Brugia malayi	hypothetical protein	0.0054	0.0025	0.003
Schistosoma mansoni	glutamate receptor NMDA	0.0594	0.0722	0.0782
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0021	0.0021
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.008	0.0059	0.5
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0594	0.0722	0.0722
Echinococcus granulosus	GPCR family 3 C terminal	0.1025	0.1279	0.1259
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.008	0.0059	0.5
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.35	0.4477	0.4465
Brugia malayi	Guanylyl cyclase protein 23	0.0594	0.0722	0.089
Echinococcus granulosus	receptor type guanylyl cyclase	0.0594	0.0722	0.0701
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0021	0.0021
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.008	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.1619	0.2046	0.2046
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0594	0.0722	0.0701
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0053	0.0023	0.5
Echinococcus multilocularis	tyrosine kinase	0.0594	0.0722	0.0701
Brugia malayi	Receptor family ligand binding region containing protein	0.0594	0.0722	0.089
Loa Loa (eye worm)	hypothetical protein	0.0594	0.0722	0.0722
Schistosoma mansoni	tyrosine kinase	0.0594	0.0722	0.0782
Loa Loa (eye worm)	hypothetical protein	0.0594	0.0722	0.0722
Brugia malayi	Metabotropic glutamate receptor precursor.	0.6314	0.8114	1
Brugia malayi	Helix-loop-helix DNA-binding domain containing protein	0.0038	0.0004	0.0005
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0038	0.0004	0.0004
Brugia malayi	metabotropic glutamate receptor type 2	0.3078	0.3932	0.4846
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.7774	1	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0594	0.0722	0.0701
Echinococcus granulosus	geminin	0.0178	0.0185	0.0162
Echinococcus granulosus	glutamate receptor 2	0.0594	0.0722	0.0701
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0594	0.0722	0.0701
Loa Loa (eye worm)	hypothetical protein	0.0594	0.0722	0.0722
Loa Loa (eye worm)	glutamate receptor	0.6314	0.8114	0.8114
Brugia malayi	hypothetical protein	0.0038	0.0004	0.0004
Brugia malayi	Probable ClpP-like protease	0.008	0.0059	0.0072
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.008	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0594	0.0722	0.0722
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0594	0.0722	0.0701
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.008	0.0059	1
Brugia malayi	hypothetical protein	0.0038	0.0004	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0004	0.0004
Onchocerca volvulus		0.0054	0.0025	0.0162
Brugia malayi	aryl hydrocarbon receptor nuclear translocator protein, putative	0.0038	0.0004	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0004	0.0004
Loa Loa (eye worm)	glutamate receptor	0.2484	0.3165	0.3165
Loa Loa (eye worm)	hypothetical protein	0.0594	0.0722	0.0722
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0594	0.0722	0.0722
Loa Loa (eye worm)	hypothetical protein	0.0389	0.0457	0.0457
Schistosoma mansoni	tyrosine kinase	0.0594	0.0722	0.0782
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0025	0.0025
Echinococcus granulosus	glutamate receptor 2	0.0594	0.0722	0.0701
Loa Loa (eye worm)	hypothetical protein	0.0594	0.0722	0.0722
Loa Loa (eye worm)	helix-loop-helix DNA-binding domain-containing protein	0.0038	0.0004	0.0004
Entamoeba histolytica	hypothetical protein	0.0594	0.0722	0.5
Echinococcus granulosus	aryl hydrocarbon receptor	0.0054	0.0025	0.0002
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0594	0.0722	0.0701
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.5721	0.7347	0.9054
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0594	0.0722	0.0701
Loa Loa (eye worm)	hypothetical protein	0.7774	1	1
Onchocerca volvulus	Poor gastrulation protein homolog	0.1025	0.1279	1
Echinococcus multilocularis	geminin	0.0178	0.0185	0.0162
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0054	0.0025	0.0002
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.008	0.0059	0.0036
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0594	0.0722	0.0722
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0594	0.0722	0.5631
Brugia malayi	Receptor family ligand binding region containing protein	0.1619	0.2046	0.2522
Onchocerca volvulus	Huntingtin homolog	0.0389	0.0457	0.3555
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.008	0.0059	0.5
Onchocerca volvulus		0.0594	0.0722	0.5631
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0004	0.0004
Onchocerca volvulus		0.0594	0.0722	0.5631
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0053	0.0023	0.5
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.008	0.0059	0.5
Schistosoma mansoni	hypothetical protein	0.0178	0.0185	0.02
Schistosoma mansoni	protein kinase	0.0594	0.0722	0.0782
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.1025	0.1279	0.1576
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.008	0.0059	0.5
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0594	0.0722	0.0701
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.008	0.0059	0.0036
Echinococcus multilocularis	GPCR, family 3, C terminal	0.1025	0.1279	0.1259
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0021	0.0026
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0594	0.0722	0.0701
Schistosoma mansoni	peptidase Clp (S14 family)	0.008	0.0059	0.0063
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.1025	0.1279	1
Onchocerca volvulus	Huntingtin homolog	0.0389	0.0457	0.3555
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0004	0.0004
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0021	0.0026
Trypanosoma cruzi	extracellular receptor, putative	0.0594	0.0722	0.5
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.008	0.0059	0.5
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0594	0.0722	0.0701
Brugia malayi	hypothetical protein	0.0389	0.0457	0.0564
Echinococcus granulosus	metabotropic glutamate receptor 2	0.529	0.679	0.6783
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0594	0.0722	0.0701
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.1619	0.2046	0.2046
Loa Loa (eye worm)	hypothetical protein	0.008	0.0059	0.0059
Schistosoma mansoni	hypothetical protein	0.1025	0.1279	0.1385
Schistosoma mansoni	metabotropic glutamate receptor	0.3078	0.3932	0.4259
Loa Loa (eye worm)	hypothetical protein	0.0594	0.0722	0.0722
Loa Loa (eye worm)	hypothetical protein	0.1025	0.1279	0.1279
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.718	0.9233	1
Echinococcus granulosus	nmda type glutamate receptor	0.0594	0.0722	0.0701
Echinococcus multilocularis	nmda type glutamate receptor	0.0594	0.0722	0.0701
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.008	0.0059	0.5
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0594	0.0722	0.0722
Schistosoma mansoni	metabotropic glutamate receptor	0.529	0.679	0.7354
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0594	0.0722	0.089
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.1619	0.2046	0.2046
Brugia malayi	hypothetical protein	0.0594	0.0722	0.089
Schistosoma mansoni	aryl hydrocarbon receptor nuclear translocator homolog (darnt)	0.0038	0.0004	0.0004
Echinococcus multilocularis	glutamate receptor 2	0.0594	0.0722	0.0701
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0054	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0389	0.0457	0.0457

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5.28	Anticancer activity against human U937 cells by MTS assay	ChEMBL.	20056518
IC50 (functional)	0	Cytotoxicity against human MCF7 cells by MTS assay after 24 hrs	ChEMBL.	17887662
IC50 (functional)	= 5.21 uM	Cytotoxicity against human U937 cells by MTS assay after 24 hrs	ChEMBL.	17887662
IC50 (functional)	= 5.21 uM	Cytotoxicity against human Jurkat cells by MTS assay after 24 hrs	ChEMBL.	17887662
IC50 (functional)	= 5.21 uM	Cytotoxicity against human U937 cells by MTS assay after 24 hrs	ChEMBL.	17887662
IC50 (functional)	= 5.21 uM	Cytotoxicity against human Jurkat cells by MTS assay after 24 hrs	ChEMBL.	17887662

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17887662

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

PubChem: 23631181

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 434199