TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 494.236 | Formula: C21H12BrF4N3O2
H donors: 0 H acceptors: 2 LogP: 5.4 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Brc1ccc(c(c1)F)Cn1cnc(=O)c2c1ccc(c2)Oc1ncccc1C(F)(F)F
InChi: 1S/C21H12BrF4N3O2/c22-13-4-3-12(17(23)8-13)10-29-11-28-19(30)15-9-14(5-6-18(15)29)31-20-16(21(24,25)26)2-1-7-27-20/h1-9,11H,10H2
InChiKey: ZOMSHISAZTYFQX-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
Echinococcus multilocularis	smad	0.0009	0.0364	0.0149
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0105	0.8007	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.1026	0.0981
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.1319	0.1436
Schistosoma mansoni	hypothetical protein	0.0037	0.2611	0.3262
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0105	0.8007	1
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0021	0.1319	0.1379
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0105	0.8007	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0063	0.469	0.5858
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.1026	0.1002
Brugia malayi	CXXC zinc finger family protein	0.003	0.2032	0.1992
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.1026	0.0981
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0021	0.1319	0.1379
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.1026	0.0981
Schistosoma mansoni	cpg binding protein	0.0032	0.2167	0.2706
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0105	0.8007	1
Brugia malayi	MH1 domain containing protein	0.0009	0.0364	0.0316
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0197	0.00000000087587
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0197	0.00000000087587
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0505	0.0043
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0105	0.8007	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0105	0.8007	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.3978	0.3948
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0394	0.0186
Schistosoma mansoni	blooms syndrome DNA helicase	0.0011	0.0505	0.0631
Brugia malayi	Smad1	0.0009	0.0364	0.0316
Echinococcus multilocularis	GPCR, family 2	0.0017	0.1026	0.1002
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0105	0.8007	1
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0364	0.0455
Echinococcus granulosus	cpg binding protein	0.0032	0.2167	0.2472
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.3978	0.3948
Schistosoma mansoni	Smad4	0.0009	0.0364	0.0455
Echinococcus granulosus	GPCR family 2	0.0017	0.1026	0.1002
Echinococcus multilocularis	Smad4	0.0009	0.0364	0.0149
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.2032	0.1992
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.1319	0.1122
Echinococcus granulosus	bloom syndrome protein	0.0021	0.1319	0.1379
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0011	0.0505	0.0043
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.3978	0.3948
Plasmodium vivax	RNA helicase-1, putative	0.0105	0.8007	1
Echinococcus granulosus	smad	0.0009	0.0364	0.0149
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.1319	0.1276
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1026	0.0981
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.3978	0.3948
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.1319	0.1436
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0364	0.0316
Leishmania major	eukaryotic initiation factor 4a, putative	0.0105	0.8007	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0384	0.0336
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0197	0.00000000087587
Loa Loa (eye worm)	hypothetical protein	0.0105	0.8007	0.7997
Loa Loa (eye worm)	RecQ helicase	0.0021	0.1319	0.1276
Brugia malayi	MH2 domain containing protein	0.0009	0.0364	0.0316
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0364	0.0149
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.1319	0.1084
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0364	0.0149
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0105	0.8007	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0197	0.00000000087587
Brugia malayi	MH1 domain containing protein	0.0009	0.0364	0.0316
Schistosoma mansoni	DNA helicase recq1	0.0021	0.1319	0.1647
Schistosoma mansoni	DNA helicase recq5	0.0021	0.1319	0.1647
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0197	0.00000000087587
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0249	0.0311
Brugia malayi	MH2 domain containing protein	0.0009	0.0364	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0037	0.2611	0.2575
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0105	0.8007	1
Schistosoma mansoni	blooms syndrome DNA helicase	0.001	0.0473	0.0591
Brugia malayi	eukaryotic initiation factor 4A	0.0105	0.8007	0.7997
Trichomonas vaginalis	DNA helicase recq1, putative	0.0021	0.1319	0.1436
Entamoeba histolytica	recQ family DNA helicase	0.0011	0.0505	0.0043
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0394	0.0186
Treponema pallidum	ATP-dependent RNA helicase	0.0105	0.8007	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0505	0.0458
Loa Loa (eye worm)	MH2 domain-containing protein	0.013	1	1
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0105	0.8007	1
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0021	0.1319	0.1379
Entamoeba histolytica	recQ family helicase, putative	0.0021	0.1319	0.1122
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0197	0.00000000087587
Schistosoma mansoni	hypothetical protein	0.0017	0.1026	0.1281
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0105	0.8007	1
Schistosoma mansoni	cpg binding protein	0.0032	0.2167	0.2706
Echinococcus granulosus	Smad4	0.0009	0.0364	0.0149
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.1026	0.1002
Schistosoma mansoni	hypothetical protein	0.0017	0.1026	0.1281
Loa Loa (eye worm)	transcription factor SMAD2	0.013	1	1
Schistosoma mansoni	hypothetical protein	0.0017	0.1026	0.1281
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0021	0.1319	0.1276
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.1026	0.1002
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0105	0.8007	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.1319	0.1276
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.2611	0.2575
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0105	0.8007	1
Schistosoma mansoni	hypothetical protein	0.0017	0.1026	0.1281
Schistosoma mansoni	smad	0.0009	0.0364	0.0455
Echinococcus multilocularis	cpg binding protein	0.0032	0.2167	0.2472
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.4153	0.4885
Echinococcus multilocularis	bloom syndrome protein	0.0021	0.1319	0.1379
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0505	0.0458
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0364	0.0455
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0364	0.0455
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0105	0.8007	1
Schistosoma mansoni	cpg binding protein	0.003	0.2032	0.2537
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0197	0.00000000087587
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0105	0.8007	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0364	0.0149
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0394	0.0346
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0364	0.0316
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0021	0.1319	0.1379
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.1026	0.1002
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0105	0.8007	1
Loa Loa (eye worm)	Smad1	0.0009	0.0364	0.0316
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0105	0.8007	0.5
Brugia malayi	Bloom's syndrome protein homolog	0.0021	0.1319	0.1276
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.1319	0.1122
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1319	0.1276
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0364	0.0455
Leishmania major	eukaryotic initiation factor 4a, putative	0.0105	0.8007	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0364	0.0149
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0105	0.8007	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0197	0.00000000087587

Activities

Activity type	Activity value	Assay description	Source	Reference
permeability (ADMET)	= 7.1 ucm/s	Permeability across apical to basolateral side in human Caco2 cells at 10 uM	ChEMBL.	23768906

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: CHEMBL2403337

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 1776843