TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 504.352 | Formula: C18H22BrN3O7S
H donors: 5 H acceptors: 7 LogP: -2.03 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: O=C(NC(C(=O)NCC(=O)O)CSCC(=O)c1ccc(cc1)Br)CC[C@@H](C(=O)O)N
InChi: 1S/C18H22BrN3O7S/c19-11-3-1-10(2-4-11)14(23)9-30-8-13(17(27)21-7-16(25)26)22-15(24)6-5-12(20)18(28)29/h1-4,12-13H,5-9,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t12-,13?/m0/s1
InChiKey: HFAHVYDCFUHZMX-UEWDXFNNSA-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	sterol regulatory element binding protein	0.0044	0.1498	0.1723
Mycobacterium tuberculosis	Probable esterase LipL	0.0031	0.0812	0.0811
Loa Loa (eye worm)	hypothetical protein	0.0128	0.6048	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0103	0.4678	0.9827
Schistosoma mansoni	hypothetical protein	0.0177	0.8696	1
Echinococcus multilocularis	expressed conserved protein	0.0097	0.4341	0.4992
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.2692	0.3096
Brugia malayi	CHE-14 protein	0.0044	0.1498	0.3147
Toxoplasma gondii	ABC1 family protein	0.0031	0.0812	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0031	0.0812	0.5
Schistosoma mansoni	patched 1	0.0044	0.1498	0.1723
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.1928	0.405
Echinococcus granulosus	biogenic amine 5HT receptor	0.0128	0.6048	0.6955
Loa Loa (eye worm)	beta-lactamase	0.0031	0.0812	0.1343
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1498	0.2477
Loa Loa (eye worm)	MH2 domain-containing protein	0.0104	0.4761	0.7871
Mycobacterium tuberculosis	Conserved protein	0.0031	0.0812	0.0811
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0001	0.0002
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.2692	0.5654
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0001	0.0002
Echinococcus granulosus	Niemann Pick C1 protein	0.0103	0.4678	0.538
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0812	0.1343
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0001	0.0003
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0031	0.0812	0.0811
Echinococcus multilocularis	Niemann Pick C1 protein	0.0103	0.4678	0.538
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.2692	0.3096
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0031	0.0812	0.0934
Onchocerca volvulus		0.0031	0.0812	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1036	0.1713
Loa Loa (eye worm)	transcription factor SMAD2	0.0104	0.4761	0.7871
Brugia malayi	beta-lactamase family protein	0.0031	0.0812	0.1706
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0812	0.1343
Onchocerca volvulus		0.0031	0.0812	0.5
Echinococcus multilocularis	serotonin receptor	0.0128	0.6048	0.6955
Mycobacterium tuberculosis	Probable lipase LipD	0.0031	0.0812	0.0811
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.1928	0.3188
Echinococcus granulosus	expressed conserved protein	0.0097	0.4341	0.4992
Schistosoma mansoni	hypothetical protein	0.0043	0.1412	0.1624
Plasmodium vivax	hypothetical protein, conserved	0.0031	0.0812	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.1928	0.405
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0031	0.0812	0.0811
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0031	0.0812	0.1706
Onchocerca volvulus		0.0031	0.0812	0.5
Schistosoma mansoni	hypothetical protein	0.0043	0.1412	0.1624
Echinococcus multilocularis	Niemann Pick C1 protein	0.0147	0.7069	0.8129
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0812	0.1343
Echinococcus multilocularis	geminin	0.0177	0.8696	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0001	0.0002
Schistosoma mansoni	hypothetical protein	0.0036	0.1036	0.1191
Mycobacterium ulcerans	esterase/lipase LipP	0.0031	0.0812	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0031	0.0812	1
Mycobacterium tuberculosis	Conserved protein	0.0031	0.0812	0.0811
Mycobacterium ulcerans	lipase LipD	0.0031	0.0812	0.5
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0104	0.4765	0.5479
Echinococcus multilocularis	protein patched	0.0044	0.1498	0.1723
Trypanosoma cruzi	hypothetical protein, conserved	0.0031	0.0812	1
Echinococcus multilocularis	protein dispatched 1	0.005	0.1836	0.2111
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0031	0.0812	0.0934
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0002
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.2692	0.4451
Brugia malayi	MH2 domain containing protein	0.0104	0.4761	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.2692	0.3096
Loa Loa (eye worm)	RNA binding protein	0.0066	0.2692	0.4451
Schistosoma mansoni	hypothetical protein	0.0043	0.1412	0.1624
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0812	0.1343
Mycobacterium tuberculosis	Probable hydrolase	0.0031	0.0812	0.0811
Brugia malayi	RNA binding protein	0.0066	0.2692	0.5654
Echinococcus granulosus	Niemann Pick C1 protein	0.0147	0.7069	0.8129
Mycobacterium tuberculosis	Conserved protein	0.0031	0.0812	0.0811
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1928	0.3188
Schistosoma mansoni	hypothetical protein	0.0177	0.8696	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.6048	1
Brugia malayi	beta-lactamase family protein	0.0031	0.0812	0.1706
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.2692	0.4451
Echinococcus granulosus	Protein patched homolog 1	0.0044	0.1498	0.1723
Brugia malayi	TAR-binding protein	0.0066	0.2692	0.5654
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0812	0.1343
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0016	0.0001	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0002
Mycobacterium leprae	Probable lipase LipE	0.0031	0.0812	0.5
Mycobacterium tuberculosis	Probable lipase LipE	0.0031	0.0812	0.0811
Mycobacterium leprae	conserved hypothetical protein	0.0031	0.0812	0.5
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0002
Echinococcus granulosus	sterol regulatory element binding protein	0.0044	0.1498	0.1723
Schistosoma mansoni	hypothetical protein	0.0043	0.1412	0.1624
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0103	0.4678	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.1498	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.2036	0.3366
Echinococcus granulosus	geminin	0.0177	0.8696	1
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0001	0.0003
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0031	0.0812	0.1343
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.2692	0.3096
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.2692	0.3096
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0001	0.0002
Trypanosoma brucei	hypothetical protein, conserved	0.0031	0.0812	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0128	0.6048	0.6955
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0031	0.0812	0.0811
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.1036	0.2176
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.2692	0.3096
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0001	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0103	0.4678	0.7735
Leishmania major	hypothetical protein, conserved	0.0031	0.0812	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0031	0.0812	0.0934
Echinococcus multilocularis	serotonin receptor	0.0128	0.6048	0.6955
Echinococcus granulosus	tar DNA binding protein	0.0066	0.2692	0.3096
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0044	0.1498	0.2477
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0812	0.1343
Brugia malayi	beta-lactamase	0.0031	0.0812	0.1706
Mycobacterium ulcerans	beta-lactamase	0.0031	0.0812	0.5
Mycobacterium ulcerans	hypothetical protein	0.0031	0.0812	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0031	0.0812	0.0934

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4.43	Inhibition constant of compound against binding of Yeast Glyoxalase I	ChEMBL.	3290487
Log Ki (binding)	= 4.43	Inhibition constant of compound against binding of Yeast Glyoxalase I	ChEMBL.	3290487

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 41656