TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 319.196 | Formula: C15H15BrN2O
H donors: 2 H acceptors: 1 LogP: 3.51 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N[C@H](c1ccccc1)C)Nc1ccc(cc1)Br
InChi: 1S/C15H15BrN2O/c1-11(12-5-3-2-4-6-12)17-15(19)18-14-9-7-13(16)8-10-14/h2-11H,1H3,(H2,17,18,19)/t11-/m0/s1
InChiKey: UGHPRDHLTTXFHF-NSHDSACASA-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
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.002	0.0326
Trypanosoma brucei	Prostaglandin E synthase	0.3856	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.0017
Leishmania major	glutathione-S-transferase/glutaredoxin, putative	0.3856	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0249	0.0602	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0054	0.5
Onchocerca volvulus		0.0039	0.0054	0.0035
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0054	1
Onchocerca volvulus		0.0039	0.0054	0.0035
Brugia malayi	Muscleblind-like protein	0.0162	0.0375	0.0356
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0054	0.5
Mycobacterium tuberculosis	Probable lipase LipE	0.0039	0.0054	0.0903
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.002	0.5
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0054	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0054	0.5
Trypanosoma cruzi	glutathione-S-transferase/glutaredoxin, putative	0.3856	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0054	1
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0054	0.0052
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0054	0.0903
Onchocerca volvulus		0.3856	1	1
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0054	0.0903
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.002	0.3277
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.002	0.0326
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0039	0.0054	0.0903
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0054	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0054	0.0052
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0003	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0054	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0162	0.0375	0.0372
Onchocerca volvulus		0.0039	0.0054	0.0035
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0054	0.5
Toxoplasma gondii	prostaglandin-E synthase	0.3856	1	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0054	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0054	0.0052
Leishmania major	hypothetical protein, conserved	0.0039	0.0054	0.0035
Brugia malayi	beta-lactamase	0.0039	0.0054	0.0035
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.002	0.3277
Trichomonas vaginalis	esterase, putative	0.0039	0.0054	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0054	0.0035
Loa Loa (eye worm)	hypothetical protein	0.3856	1	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0039	0.0054	0.0903
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.002	0.3277
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.002	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.002	0.3277
Echinococcus granulosus	muscleblind protein	0.0162	0.0375	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0054	0.0052
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0039	0.0054	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0162	0.0375	0.0372
Brugia malayi	beta-lactamase family protein	0.0039	0.0054	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0054	0.0052
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.002	0.3277
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.0017
Mycobacterium ulcerans	lipase LipD	0.0039	0.0054	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0054	0.0052
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0054	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0054	0.0052
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0054	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.002	0.5
Brugia malayi	beta-lactamase family protein	0.0039	0.0054	0.0035
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0054	0.5
Trypanosoma cruzi	glutathione-S-transferase/glutaredoxin, putative	0.3856	1	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.002	0.3277
Mycobacterium tuberculosis	Probable esterase LipL	0.0039	0.0054	0.0903
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0054	0.5
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0003	0.5
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0003	0.5
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0054	0.0903
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0054	1
Echinococcus multilocularis	muscleblind protein 1	0.0162	0.0375	1
Mycobacterium tuberculosis	Probable hydrolase	0.0039	0.0054	0.0903
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.002	0.3277
Mycobacterium tuberculosis	Probable lipase LipD	0.0039	0.0054	0.0903
Mycobacterium ulcerans	hypothetical protein	0.0026	0.002	0.3277
Echinococcus multilocularis	muscleblind protein	0.0162	0.0375	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 0 %	Phytotoxicity against directly seeded Oryza sativa (rice) seedlings assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions	ChEMBL.	27393589
Activity (functional)	= 79 %	Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 1 uM (Rbv = 46 to 53%)	ChEMBL.	27393060

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: CHEMBL2271535

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1840609