TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 741.536 | Formula: C34H33BrN2O12
H donors: 1 H acceptors: 7 LogP: 2.6 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCCC(=O)c1ccc2c(c1)/C(=C\1/c3cc(Br)ccc3N(C1=O)[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)/C(=O)N2
InChi: 1S/C34H33BrN2O12/c1-6-7-25(42)19-8-10-23-21(12-19)27(32(43)36-23)28-22-13-20(35)9-11-24(22)37(33(28)44)34-31(48-18(5)41)30(47-17(4)40)29(46-16(3)39)26(49-34)14-45-15(2)38/h8-13,26,29-31,34H,6-7,14H2,1-5H3,(H,36,43)/b28-27+/t26-,29-,30+,31-,34-/m1/s1
InChiKey: WLCPXWNRZRWOMH-JSCDXAERSA-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 granulosus	rab protein 3	0.00034837	0.038218	0.038218
Leishmania major	hypothetical protein, conserved	0.000825475	0.100847	1
Brugia malayi	brahma associated protein 60 kDa	0.00236497	0.302936	0.303995
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.00236497	0.302936	1
Loa Loa (eye worm)	hypothetical protein	0.00034837	0.038218	0.0383517
Plasmodium vivax	hypothetical protein, conserved	0.00236497	0.302936	1
Onchocerca volvulus	Mitochondrial Rho GTPase homolog	0.00034837	0.038218	0.126159
Loa Loa (eye worm)	TKL/LRRK protein kinase	0.0076486	0.996516	1
Chlamydia trachomatis	DNA topoisomerase I	0.00236497	0.302936	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.000825475	0.100847	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.00236497	0.302936	0.303995
Leishmania major	hypothetical protein, conserved	0.00034837	0.038218	0.378969
Brugia malayi	Protein kinase domain containing protein	0.0076486	0.996516	1
Echinococcus multilocularis	ring and YY1 binding protein	0.000825475	0.100847	0.1012
Echinococcus multilocularis	ras-related protein rab-5	0.00034837	0.038218	0.0383517
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.000825475	0.100847	0.1012
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.000825475	0.100847	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.000825475	0.100847	1
Loa Loa (eye worm)	hypothetical protein	0.000825475	0.100847	0.1012
Echinococcus granulosus	SWI:SNF matrix associated	0.00236497	0.302936	0.302936
Plasmodium falciparum	ras-related protein Rab-5A	0.00034837	0.038218	0.126159
Onchocerca volvulus		0.000825475	0.100847	0.3329
Echinococcus granulosus	GTP binding protein Parf	0.00034837	0.038218	0.038218
Echinococcus multilocularis	SWI:SNF matrix associated	0.00236497	0.302936	0.303995
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.000825475	0.100847	1
Brugia malayi	brahma associated protein 60 kDa	0.00236497	0.302936	0.303995
Schistosoma mansoni	RNA binding protein	0.000825475	0.100847	0.3329
Echinococcus multilocularis	SWI:SNF matrix associated	0.00236497	0.302936	0.303995
Brugia malayi	Ras-related protein ypt4	0.00034837	0.038218	0.0383517
Leishmania major	hypothetical protein, conserved	0.000825475	0.100847	1
Brugia malayi	hypothetical protein	0.00034837	0.038218	0.0383517
Loa Loa (eye worm)	hypothetical protein	0.000825475	0.100847	0.1012
Loa Loa (eye worm)	hypothetical protein	0.00034837	0.038218	0.0383517
Schistosoma mansoni	fusion	0.000825475	0.100847	0.3329
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.000825475	0.100847	1
Chlamydia trachomatis	SWIB complex protein	0.00236497	0.302936	0.5
Echinococcus multilocularis	leucine rich repeat serine:threonine protein	0.0076486	0.996516	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.00236497	0.302936	1
Echinococcus granulosus	zinc finger protein Ran binding	0.000825475	0.100847	0.100847
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.000825475	0.100847	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.000825475	0.100847	0.1012
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.000825475	0.100847	1
Schistosoma mansoni	hypothetical protein	0.000825475	0.100847	0.3329
Giardia lamblia	Kinase, NEK	0.0000723302	0.00198244	1
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.000825475	0.100847	1
Toxoplasma gondii	ran binding protein	0.000825475	0.100847	0.3329
Schistosoma mansoni	hypothetical protein	0.00236497	0.302936	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.00236497	0.302936	1
Leishmania major	hypothetical protein, conserved	0.000825475	0.100847	1
Trichomonas vaginalis	conserved hypothetical protein	0.00236497	0.302936	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.000825475	0.100847	1
Brugia malayi	YY1-associated factor 2	0.000825475	0.100847	0.1012
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.000825475	0.100847	0.100847
Onchocerca volvulus		0.00236497	0.302936	1
Loa Loa (eye worm)	hypothetical protein	0.000825475	0.100847	0.1012
Loa Loa (eye worm)	brahma associated protein	0.00236497	0.302936	0.303995
Plasmodium vivax	ras-related protein Rab-5A, putative	0.00034837	0.038218	0.126159
Leishmania major	hypothetical protein, conserved	0.00034837	0.038218	0.378969
Echinococcus multilocularis	GTP binding protein Parf	0.00034837	0.038218	0.0383517
Giardia lamblia	Kinase	0.0000723302	0.00198244	1
Schistosoma mansoni	brg-1 associated factor	0.00236497	0.302936	1
Echinococcus granulosus	leucine rich repeat serine:threonine protein	0.00767514	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.000825475	0.100847	1
Trichomonas vaginalis	conserved hypothetical protein	0.00034837	0.038218	0.126159
Schistosoma mansoni	zinc finger protein	0.000825475	0.100847	0.3329
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.00236497	0.302936	0.303995
Trypanosoma cruzi	hypothetical protein, conserved	0.00034837	0.038218	0.378969
Leishmania major	hypothetical protein, conserved	0.000825475	0.100847	1
Onchocerca volvulus		0.000825475	0.100847	0.3329
Giardia lamblia	Kinase, NEK	0.0000723302	0.00198244	1
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.000825475	0.100847	0.3329
Trypanosoma cruzi	Rab-like 5, small G protein	0.00034837	0.038218	0.378969
Brugia malayi	SWIB/MDM2 domain containing protein	0.00236497	0.302936	0.303995
Schistosoma mansoni	hypothetical protein	0.00236497	0.302936	1
Trypanosoma cruzi	hypothetical protein, conserved	0.000825475	0.100847	1
Entamoeba histolytica	hypothetical protein	0.00034837	0.038218	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.00236497	0.302936	1
Trypanosoma brucei	Rab-like 5, small G protein	0.00034837	0.038218	0.378969
Loa Loa (eye worm)	hypothetical protein	0.00034837	0.038218	0.0383517
Trypanosoma cruzi	WLM domain containing protein, putative	0.000825475	0.100847	1
Schistosoma mansoni	hypothetical protein	0.00236497	0.302936	1
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.00236497	0.302936	0.303995
Loa Loa (eye worm)	hypothetical protein	0.000825475	0.100847	0.1012
Schistosoma mansoni	TRABID protein (C64 family)	0.000825475	0.100847	0.3329
Onchocerca volvulus		0.000825475	0.100847	0.3329
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.000825475	0.100847	0.3329
Schistosoma mansoni	hypothetical protein	0.00034837	0.038218	0.126159
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.000825475	0.100847	0.1012
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.000825475	0.100847	0.3329
Onchocerca volvulus		0.000825475	0.100847	0.3329
Trypanosoma brucei	hypothetical protein, conserved	0.000825475	0.100847	1
Echinococcus multilocularis	zinc finger protein Ran binding	0.000825475	0.100847	0.1012
Trichomonas vaginalis	GTP binding protein rare7l, putative	0.00034837	0.038218	0.126159
Trypanosoma cruzi	hypothetical protein, conserved	0.00034837	0.038218	0.378969
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.00236497	0.302936	1
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.00236497	0.302936	0.302936
Brugia malayi	RAB, member of RAS oncogene family-like 5	0.00034837	0.038218	0.0383517
Trichomonas vaginalis	hypothetical protein	0.00034837	0.038218	0.126159
Trypanosoma cruzi	hypothetical protein, conserved	0.00034837	0.038218	0.378969
Entamoeba histolytica	hypothetical protein	0.00034837	0.038218	1
Echinococcus multilocularis	rab protein 3	0.00034837	0.038218	0.0383517
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.000825475	0.100847	0.1012
Trypanosoma brucei	hypothetical protein, conserved	0.000825475	0.100847	1
Echinococcus granulosus	Zinc finger RanBP2 type	0.000825475	0.100847	0.100847
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.000825475	0.100847	0.1012
Loa Loa (eye worm)	hypothetical protein	0.000825475	0.100847	0.1012
Schistosoma mansoni	serine/threonine protein kinase	0.0000723302	0.00198244	0.00654409
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.000825475	0.100847	0.1012
Leishmania major	hypothetical protein, conserved	0.000825475	0.100847	1
Onchocerca volvulus		0.00034837	0.038218	0.126159
Echinococcus granulosus	ring and YY1 binding protein	0.000825475	0.100847	0.100847

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.51 uM	Antiparasitic activity against bloodstream form of Trypanosoma brucei rhodesiense STIB 900 infected in rat L6 cells after 72 hrs by Alamar blue assay	ChEMBL.	21937228
IC50 (functional)	= 2.48 uM	Antiparasitic activity against Plasmodium falciparum K1 infected in rat L6 cells assessed as inhibition of parasite growth preincubated for 48 hrs before [3H]hypoxanthine addition measured after 24 hrs by [3H]hypoxanthine incorporation assay	ChEMBL.	21937228
IC50 (functional)	= 3.6 uM	Antiparasitic activity against amastigotes of Leishmania donovani MHOM/ET/67/L82 infected in rat L6 cells after 72 hrs by by Alamar blue assay	ChEMBL.	21937228
IC50 (functional)	> 120 uM	Antiparasitic activity against trypomastigotes of Trypanosoma cruzi Tulahuen C2C4 expressing LacZ gene infected in rat L6 cells after 96 hrs	ChEMBL.	21937228

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference
Trypanosoma brucei gambiense		21937228
Leishmania donovani	ChEMBL23	21937228
Plasmodium falciparum		21937228

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: CHEMBL1910156

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1574871