TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 778.437 | Formula: C30H38Br2N2O12
H donors: 4 H acceptors: 6 LogP: -0.87 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1c2OCOc2c(c(c1Br)C(=O)O)c1c(C(=O)O)c(Br)c(c2c1OCO2)OC.OCCN1CCCC1.OCCN1CCCC1
InChi: 1S/C18H12Br2O10.2C6H13NO/c1-25-13-9(19)7(17(21)22)5(11-15(13)29-3-27-11)6-8(18(23)24)10(20)14(26-2)16-12(6)28-4-30-16;2*8-6-5-7-3-1-2-4-7/h3-4H2,1-2H3,(H,21,22)(H,23,24);2*8H,1-6H2
InChiKey: RMBOAIRFGCFIJG-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	NADP dependent isocitrate dehydrogenase	0.005	0.0082	0.0082
Plasmodium falciparum	plasmepsin VI	0.0049	0.0075	0.0231
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0085	0.0315	1
Leishmania major	hypothetical protein, conserved	0.0079	0.028	0.0734
Entamoeba histolytica	P-glycoprotein-5	0.0085	0.0315	0.0559
Entamoeba histolytica	hypothetical protein	0.0048	0.007	0.0124
Schistosoma mansoni	cathepsin D (A01 family)	0.0144	0.0708	0.7655
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 1	0.0048	0.007	0.0309
Schistosoma mansoni	hypothetical protein	0.0066	0.0191	0.2067
Entamoeba histolytica	P-glycoprotein 5, putative	0.0085	0.0315	0.0559
Echinococcus multilocularis	sphingomyelin synthase protein 1	0.0048	0.007	0.007
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0209	0.1143	0.5063
Trypanosoma cruzi	PAB1-binding protein , putative	0.0079	0.028	0.0734
Trichomonas vaginalis	ABC transporter, putative	0.0085	0.0315	1
Entamoeba histolytica	hypothetical protein	0.0048	0.007	0.0124
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0049	0.0075	0.0231
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0085	0.0315	1
Schistosoma mansoni	multidrug resistance protein	0.0085	0.0315	0.341
Echinococcus granulosus	multidrug resistance protein 1	0.0085	0.0315	0.0315
Brugia malayi	MH2 domain containing protein	0.0376	0.2257	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.028	0.0961
Brugia malayi	hypothetical protein	0.0079	0.028	0.124
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0191	0.0555
Schistosoma mansoni	hypothetical protein	0.0143	0.0702	0.7595
Entamoeba histolytica	P-glyco protein 6, putative	0.0085	0.0315	0.0559
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0049	0.0075	0.0815
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0049	0.0075	0.0075
Trypanosoma brucei	PAB1-binding protein , putative	0.0079	0.028	0.0778
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.005	0.0082	0.0082
Schistosoma mansoni	smdr2	0.0085	0.0315	0.341
Plasmodium falciparum	ataxin-2 like protein, putative	0.0079	0.028	0.8559
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0209	0.1143	0.4905
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 3	0.0048	0.007	0.0309
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0085	0.0315	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.005	0.0082	0.0519
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0066	0.0191	0.0191
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0085	0.0315	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0075	0.0026
Schistosoma mansoni	hypothetical protein	0.0176	0.0925	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0085	0.0315	0.0315
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0085	0.0315	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0376	0.2257	1
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0454	0.2773	1
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 1	0.0048	0.007	0.0309
Schistosoma mansoni	multidrug resistance protein	0.0085	0.0315	0.341
Plasmodium vivax	ataxin-2 like protein, putative	0.0079	0.028	0.8559
Trichomonas vaginalis	ABC transporter, putative	0.0085	0.0315	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0085	0.0315	0.0315
Loa Loa (eye worm)	multidrug resistance protein 3	0.0085	0.0315	0.1123
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.005	0.0082	0.0082
Schistosoma mansoni	hypothetical protein	0.0066	0.0191	0.2067
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.005	0.0082	0.0047
Brugia malayi	hypothetical protein	0.0051	0.0092	0.0409
Brugia malayi	multidrug resistance protein 3	0.0085	0.0315	0.1397
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0085	0.0315	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0085	0.0315	1
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0049	0.0075	0.0026
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0085	0.0315	0.1123
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0066	0.0191	0.0847
Plasmodium falciparum	plasmepsin IV	0.0049	0.0075	0.0231
Entamoeba histolytica	hypothetical protein	0.0048	0.007	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0143	0.0702	0.2892
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0085	0.0315	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.005	0.0082	0.0519
Trichomonas vaginalis	ABC transporter, putative	0.0085	0.0315	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.005	0.0082	0.0047
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.1539	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0085	0.0315	0.0315
Brugia malayi	ABC transporter family protein	0.0085	0.0315	0.1397
Onchocerca volvulus		0.0085	0.0315	0.5
Brugia malayi	isocitrate dehydrogenase	0.005	0.0082	0.0365
Trichomonas vaginalis	abcb9, putative	0.0085	0.0315	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0143	0.0702	0.3111
Brugia malayi	Sphingomyelin synthase-related 1	0.0048	0.007	0.0309
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0085	0.0315	1
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0454	0.2773	1
Schistosoma mansoni	hypothetical protein	0.0066	0.0191	0.2067
Brugia malayi	Isocitrate dehydrogenase	0.005	0.0082	0.0365
Entamoeba histolytica	P-glycoprotein-2	0.0085	0.0315	0.0559
Plasmodium falciparum	plasmepsin II	0.0049	0.0075	0.0231
Schistosoma mansoni	hypothetical protein	0.0066	0.0191	0.2067
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0049	0.0075	0.0075
Schistosoma mansoni	cathepsin D (A01 family)	0.0144	0.0708	0.7655
Trichomonas vaginalis	taga, putative	0.0085	0.0315	1
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0048	0.007	0.0309
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0085	0.0315	1
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0049	0.0075	0.0231
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0454	0.2773	1
Leishmania major	phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0454	0.2773	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0085	0.0315	1
Plasmodium falciparum	multidrug resistance protein 1	0.0085	0.0315	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0376	0.2257	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0085	0.0315	1
Echinococcus granulosus	multidrug resistance protein 1	0.0059	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0315	0.1123
Trichomonas vaginalis	abcb9, putative	0.0085	0.0315	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0085	0.0315	0.0315
Leishmania major	p-glycoprotein	0.0085	0.0315	0.0866
Schistosoma mansoni	multidrug resistance protein	0.0085	0.0315	0.341
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0085	0.0315	0.0315
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0085	0.0315	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0085	0.0315	0.0315
Echinococcus multilocularis	ATP binding cassette sub family B	0.0084	0.0309	0.0309
Toxoplasma gondii	aspartyl protease ASP1	0.0049	0.0075	0.0231
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0085	0.0315	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0085	0.0315	1
Echinococcus granulosus	multidrug resistance protein 1	0.0085	0.0315	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0209	0.1143	0.4905
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0454	0.2773	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0085	0.0315	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0085	0.0315	1
Entamoeba histolytica	P-glycoprotein-2, putative	0.0085	0.0315	0.0559
Plasmodium falciparum	plasmepsin I	0.0049	0.0075	0.0231
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0085	0.0315	0.0866
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0085	0.0315	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0085	0.0315	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0059	0.0145	0.306
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0085	0.0315	1
Entamoeba histolytica	hypothetical membrane-spanning protein	0.0048	0.007	0.0124
Entamoeba histolytica	P-glycoprotein-2	0.0085	0.0315	0.0559
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0085	0.0315	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.005	0.0082	0.0892
Loa Loa (eye worm)	isocitrate dehydrogenase	0.005	0.0082	0.0058
Entamoeba histolytica	hypothetical protein	0.0048	0.007	0.0124
Entamoeba histolytica	P-glycoprotein-1	0.0085	0.0315	0.0559
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0085	0.0315	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0079	0.028	0.8559
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0315	0.1123
Plasmodium vivax	plasmepsin IV, putative	0.0049	0.0075	0.0231
Toxoplasma gondii	isocitrate dehydrogenase	0.005	0.0082	0.0519
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0084	0.0309	0.0309
Toxoplasma gondii	isocitrate dehydrogenase	0.005	0.0082	0.0519
Schistosoma mansoni	spingomyelin synthetase-related	0.0048	0.007	0.0754
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0085	0.0315	0.5
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0843	0.5368	0.5368
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0085	0.0315	0.0315
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.005	0.0082	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0309	0.1095
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0085	0.0315	1
Trichomonas vaginalis	abcb9, putative	0.0085	0.0315	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0085	0.0315	0.0315
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0085	0.0315	0.0315
Schistosoma mansoni	hypothetical protein	0.0176	0.0925	1
Echinococcus multilocularis	GPCR, family 2	0.0066	0.0191	0.0191
Echinococcus granulosus	sphingomyelin synthase protein 1	0.0048	0.007	0.007
Entamoeba histolytica	hypothetical protein, conserved	0.0884	0.5639	1
Trichomonas vaginalis	ABC transporter, putative	0.0085	0.0315	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0059	0.0145	0.0145
Echinococcus granulosus	multidrug resistance protein 1	0.0059	0.0145	0.0145
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0066	0.0191	0.0191
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0085	0.0315	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.005	0.0082	0.0082
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0085	0.0315	0.0315
Entamoeba histolytica	hypothetical protein	0.0048	0.007	0.0124
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0085	0.0315	1
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0048	0.007	0.0309
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0085	0.0315	0.0315
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0066	0.0191	0.0555
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0066	0.0191	0.0191
Echinococcus multilocularis	multidrug resistance protein 1	0.0085	0.0315	0.0315
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.005	0.0082	0.0082
Plasmodium vivax	multidrug resistance protein 1, putative	0.0085	0.0315	1
Echinococcus granulosus	GPCR family 2	0.0066	0.0191	0.0191
Echinococcus multilocularis	geminin	0.0176	0.0925	0.0925
Trypanosoma cruzi	PAB1-binding protein , putative	0.0079	0.028	0.0734
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0066	0.0191	0.0191
Toxoplasma gondii	LsmAD domain-containing protein	0.0079	0.028	0.8559
Echinococcus granulosus	geminin	0.0176	0.0925	0.0925
Plasmodium vivax	aspartyl proteinase, putative	0.0049	0.0075	0.0231
Brugia malayi	Latrophilin receptor protein 2	0.0066	0.0191	0.0847
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0209	0.1143	0.5063

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 17 ug ml-1	Anti-HIV activity was evaluated by measuring the growth inhibition of acutely infected H9 lymphocytes as EC50.	ChEMBL.	7543578
IC50 (functional)	> 20 ug ml-1	Anti-HIV activity was evaluated by measuring the growth inhibition of acutely infected H9 lymphocytes as IC50.	ChEMBL.	7543578
TI (ADMET)	< 1.2	Anti-HIV activity evaluated by measuring the growth inhibition of acutely infected H9 lymphocytes as therapeutic index.	ChEMBL.	7543578

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 169309