TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 524.207 | Formula: C23H16Br2N4O
H donors: 2 H acceptors: 3 LogP: 6.06 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br)/C=C/c1ccc(cc1)Br
InChi: 1S/C23H16Br2N4O/c24-16-7-4-15(5-8-16)6-11-22(30)28-19-9-10-21-20(13-19)23(27-14-26-21)29-18-3-1-2-17(25)12-18/h1-14H,(H,28,30)(H,26,27,29)/b11-6+
InChiKey: FWIWPQOAKDWUQS-IZZDOVSWSA-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
Echinococcus multilocularis	lamin	0.0026	0.0157	0.0112
Entamoeba histolytica	beta-N-acetylhexosaminidase, alpha subunit	0.0264	0.3216	0.5
Toxoplasma gondii	histone lysine demethylase JMJC1/KDM5D/JARID1D	0.0018	0.0046	0.5
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0607	0.1888
Echinococcus multilocularis	survival motor neuron protein 1	0.0231	0.2788	0.2755
Brugia malayi	Glycosyl hydrolase family 20, catalytic domain containing protein	0.0264	0.3216	1
Echinococcus granulosus	beta hexosaminidase subunit alpha	0.0165	0.1941	0.5979
Brugia malayi	hypothetical protein	0.0231	0.2788	0.8669
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0424	0.1195
Echinococcus granulosus	intermediate filament protein	0.0026	0.0157	0.0352
Trypanosoma brucei	JmjC domain, hydroxylase, putative	0.0018	0.0046	0.5
Plasmodium falciparum	JmjC domain-containing protein, putative	0.0018	0.0046	0.5
Loa Loa (eye worm)	hypothetical protein	0.0231	0.2788	0.8669
Echinococcus granulosus	lysine specific demethylase 5A	0.0066	0.067	0.1968
Schistosoma mansoni	jumonji domain containing protein	0.0066	0.067	0.1968
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0066	0.067	0.0627
Echinococcus multilocularis	beta hexosaminidase subunit alpha	0.0165	0.1941	0.1904
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0066	0.067	0.1968
Echinococcus multilocularis	beta hexosaminidase subunit beta	0.0264	0.3216	0.3185
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0165	0.1941	1
Brugia malayi	jmjC domain containing protein	0.0018	0.0046	0.0142
Brugia malayi	jmjC domain containing protein	0.0018	0.0046	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0607	0.1888
Echinococcus granulosus	beta hexosaminidase subunit beta	0.0264	0.3216	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0066	0.067	0.2082
Brugia malayi	Glycosyl hydrolase family 20, catalytic domain containing protein	0.0061	0.0607	0.1888
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0046	0.0142
Brugia malayi	intermediate filament protein	0.0026	0.0157	0.0489
Entamoeba histolytica	beta-N-acetylhexosaminidase, putative	0.0264	0.3216	0.5
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0165	0.1941	1
Entamoeba histolytica	beta-N-acetylhexosaminidase, beta subunit	0.0264	0.3216	0.5
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0018	0.0046	0.5
Plasmodium vivax	JmjC domain containing protein	0.0018	0.0046	0.5
Entamoeba histolytica	beta-N-acetylhexosaminidase, putative	0.0264	0.3216	0.5
Onchocerca volvulus	Hexosaminidase D homolog	0.0061	0.0607	1
Schistosoma mansoni	lamin	0.0026	0.0157	0.0352
Echinococcus multilocularis	lamin dm0	0.0026	0.0157	0.0112
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.0046	0.0142
Brugia malayi	jmjC domain containing protein	0.0018	0.0046	0.0142
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0157	0.0489
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0018	0.0046	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0157	0.0489
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0151	0.047
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0066	0.067	0.1968
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0165	0.1941	1
Brugia malayi	Glycosyl hydrolase family 20, catalytic domain containing protein	0.0061	0.0607	0.1888
Echinococcus multilocularis	lysine specific demethylase 5A	0.0066	0.067	0.0627
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0046	0.0142
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.1318	0.4097
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0157	0.0352
Brugia malayi	jmjC domain containing protein	0.0066	0.067	0.2082
Schistosoma mansoni	hypothetical protein	0.0047	0.0424	0.1195
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0066	0.067	0.1968
Brugia malayi	jmjC domain containing protein	0.0066	0.067	0.2082
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.0046	0.0142
Echinococcus granulosus	lamin dm0	0.0026	0.0157	0.0352
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.1318	0.4097
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.0046	0.0142
Onchocerca volvulus		0.0047	0.0424	0.5935
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0157	0.0489
Leishmania major	hypothetical protein, conserved	0.0018	0.0046	0.5
Echinococcus granulosus	lamin	0.0026	0.0157	0.0352
Loa Loa (eye worm)	glycosyl hydrolase family 20	0.0264	0.3216	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0157	0.0489
Brugia malayi	MH2 domain containing protein	0.0116	0.1318	0.4097
Schistosoma mansoni	lamin	0.0026	0.0157	0.0352
Trichomonas vaginalis	beta-hexosaminidase B, putative	0.0165	0.1941	1
Toxoplasma gondii	histone lysine demethylase JMJD6a	0.0018	0.0046	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0424	0.1319
Echinococcus multilocularis	musashi	0.0026	0.0157	0.0112
Schistosoma mansoni	beta-hexosaminidase B	0.0264	0.3216	1
Echinococcus granulosus	survival motor neuron protein 1	0.0231	0.2788	0.865
Brugia malayi	jmjC domain containing protein	0.0018	0.0046	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0046	0.0142
Schistosoma mansoni	beta-hexosaminidase B	0.0264	0.3216	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 10.65 ug ml-1	Antiproliferative activity against mouse B16F10 cells assessed as inhibition of serum-stimulated cell growth after 48 hrs by MTT assay	ChEMBL.	21763148
IC50 (functional)	= 15.32 ug ml-1	Antiproliferative activity against human A549 cells after 48 hrs by MTT assay	ChEMBL.	21763148

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	21763148

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: CHEMBL1812433

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1077619