TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 440.29 | Formula: C21H18BrN3O3
H donors: 1 H acceptors: 3 LogP: 3.01 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(=O)c1c[nH]c2c1cccc2)N1CCN(CC1)C(=O)c1ccccc1Br
InChi: 1S/C21H18BrN3O3/c22-17-7-3-1-6-15(17)20(27)24-9-11-25(12-10-24)21(28)19(26)16-13-23-18-8-4-2-5-14(16)18/h1-8,13,23H,9-12H2
InChiKey: YSQKSYSTYSBCPS-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	GPCR, family 2	0.0049	0.143	0.136
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.0538	0.4354
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0544	0.0544
Brugia malayi	hypothetical protein	0.0076	0.2551	0.2551
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0991	0.0991
Schistosoma mansoni	ap endonuclease	0.0019	0.0189	0.0163
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0991	0.0991
Leishmania major	hypothetical protein, conserved	0.0028	0.0538	0.4354
Echinococcus multilocularis	lamin dm0	0.0028	0.0544	0.0466
Echinococcus granulosus	GPCR family 2	0.0049	0.143	0.136
Brugia malayi	MH2 domain containing protein	0.0017	0.0081	0.0081
Onchocerca volvulus		0.0039	0.0991	0.4485
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0991	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0155	0.5874	0.5874
Loa Loa (eye worm)	MH2 domain-containing protein	0.0017	0.0081	0.0081
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0049	0.143	0.136
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0991	1
Schistosoma mansoni	hypothetical protein	0.0049	0.143	0.2028
Echinococcus granulosus	lamin dm0	0.0028	0.0544	0.0466
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0049	0.143	0.143
Brugia malayi	MH1 domain containing protein	0.0017	0.0081	0.0081
Mycobacterium ulcerans	lipase LipD	0.0039	0.0991	1
Echinococcus multilocularis	musashi	0.0028	0.0544	0.0466
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0991	0.0917
Brugia malayi	beta-lactamase	0.0039	0.0991	0.0991
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0189	0.5
Loa Loa (eye worm)	Smad1	0.0017	0.0081	0.0081
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0991	0.0991
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0544	0.0544
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.0538	0.4354
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0991	0.0991
Brugia malayi	beta-lactamase family protein	0.0039	0.0991	0.0991
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0991	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0106	0.3817	0.3817
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0991	0.0991
Onchocerca volvulus		0.0039	0.0991	0.4485
Brugia malayi	MH1 domain containing protein	0.0017	0.0081	0.0081
Echinococcus granulosus	lamin	0.0028	0.0544	0.0466
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0544	0.0544
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0049	0.143	0.136
Loa Loa (eye worm)	transcription factor SMAD2	0.0248	0.9774	0.9774
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0155	0.5874	0.5874
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0991	1
Onchocerca volvulus		0.0052	0.154	1
Brugia malayi	Latrophilin receptor protein 2	0.0049	0.143	0.143
Schistosoma mansoni	lamin	0.0028	0.0544	0.0695
Brugia malayi	intermediate filament protein	0.0028	0.0544	0.0544
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0039	0.0991	0.0842
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0538	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0189	0.0109
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0991	0.1367
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0538	0.4354
Schistosoma mansoni	hypothetical protein	0.0175	0.6732	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.154	0.154
Brugia malayi	beta-lactamase family protein	0.0039	0.0991	0.0991
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0189	0.5
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0991	0.0842
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0049	0.143	0.136
Leishmania major	hypothetical protein, conserved	0.0039	0.0991	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0039	0.0991	0.0842
Schistosoma mansoni	lamin	0.0028	0.0544	0.0695
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0991	0.5
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0039	0.0991	0.0842
Entamoeba histolytica	hypothetical protein	0.0076	0.2551	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0076	0.2551	0.249
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0538	0.0538
Loa Loa (eye worm)	hypothetical protein	0.0106	0.3817	0.3817
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0991	0.0991
Echinococcus granulosus	geminin	0.0175	0.6732	0.6705
Toxoplasma gondii	ABC1 family protein	0.0039	0.0991	1
Brugia malayi	hypothetical protein	0.0018	0.0125	0.0125
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0991	0.0842
Loa Loa (eye worm)	MH1 domain-containing protein	0.0017	0.0081	0.0081
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0991	1
Entamoeba histolytica	hypothetical protein	0.0076	0.2551	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0155	0.5874	0.5874
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0189	0.0189
Schistosoma mansoni	transcription factor LCR-F1	0.0076	0.2551	0.3713
Loa Loa (eye worm)	MH2 domain-containing protein	0.0248	0.9774	0.9774
Schistosoma mansoni	survival motor neuron protein	0.0052	0.154	0.2194
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0189	0.5
Schistosoma mansoni	ap endonuclease	0.0019	0.0189	0.0163
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0538	0.4354
Mycobacterium tuberculosis	Probable esterase LipL	0.0039	0.0991	0.0842
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0991	1
Schistosoma mansoni	hypothetical protein	0.0049	0.143	0.2028
Mycobacterium tuberculosis	Probable hydrolase	0.0039	0.0991	0.0842
Schistosoma mansoni	hypothetical protein	0.0076	0.2551	0.3713
Echinococcus granulosus	intermediate filament protein	0.0028	0.0544	0.0466
Schistosoma mansoni	hypothetical protein	0.0106	0.3817	0.5617
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0049	0.143	0.136
Mycobacterium tuberculosis	Probable lipase LipD	0.0039	0.0991	0.0842
Echinococcus multilocularis	lamin	0.0028	0.0544	0.0466
Trichomonas vaginalis	esterase, putative	0.0039	0.0991	1
Entamoeba histolytica	hypothetical protein	0.0076	0.2551	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.143	0.143
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0991	1
Schistosoma mansoni	hypothetical protein	0.0175	0.6732	1
Brugia malayi	hypothetical protein	0.0028	0.0538	0.0538
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0189	0.0189
Brugia malayi	MH2 domain containing protein	0.0248	0.9774	0.9774
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0991	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0039	0.0991	0.0842
Onchocerca volvulus		0.0039	0.0991	0.4485
Brugia malayi	Smad1	0.0017	0.0081	0.0081
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0538	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0991	1
Entamoeba histolytica	hypothetical protein	0.0076	0.2551	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0991	0.0991
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0049	0.143	0.143
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0246	0.971	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0991	1
Schistosoma mansoni	hypothetical protein	0.0052	0.154	0.2194
Schistosoma mansoni	hypothetical protein	0.0049	0.143	0.2028
Echinococcus multilocularis	geminin	0.0175	0.6732	0.6705
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0991	0.0991
Brugia malayi	MH2 domain containing protein	0.0017	0.0081	0.0081
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0991	0.0917
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0522	0.0522
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0991	0.0842
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0991	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0991	0.0991
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0991	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0991	1
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0544	0.0544
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0189	0.0109
Schistosoma mansoni	hypothetical protein	0.0049	0.143	0.2028
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.0538	0.4354
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0991	0.1367
Loa Loa (eye worm)	hypothetical protein	0.0155	0.5874	0.5874
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0544	0.0695
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0991	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0076	0.2551	0.249

Activities

No activities found for this compound.

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: CHEMBL567032

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 1069473