TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 731.675 | Formula: C38H43BrN4O6
H donors: 2 H acceptors: 4 LogP: 7.61 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)nc(cc2O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1Br)c1ccccc1
InChi: 1S/C38H43BrN4O6/c1-37(2,3)33(42-36(46)49-38(4,5)6)35(45)43-22-25(20-31(43)34(44)41-28-16-12-11-15-27(28)39)48-32-21-29(23-13-9-8-10-14-23)40-30-19-24(47-7)17-18-26(30)32/h8-19,21,25,31,33H,20,22H2,1-7H3,(H,41,44)(H,42,46)/t25-,31+,33-/m1/s1
InChiKey: ZZZWYMKGBRIFGZ-UTEPBPJZSA-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
Trypanosoma brucei	heat shock protein, putative	0.0048	0.0073	0.3234
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Plasmodium falciparum	heat shock protein 90, putative	0.0183	0.0557	1
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Brugia malayi	Endoplasmin precursor	0.0048	0.0073	0.0416
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0034	0.0021	0.0021
Plasmodium vivax	heat shock protein, putative	0.0183	0.0557	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0187	0.0572	0.0572
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0041	0.0048	0.0048
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Toxoplasma gondii	heat shock protein 75, putative	0.0032	0.0015	0.0207
Trypanosoma brucei	heat shock protein, putative	0.0048	0.0073	0.3234
Schistosoma mansoni	hypothetical protein	0.0518	0.1756	1
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0004	0.0004
Echinococcus multilocularis	heat shock protein 90	0.0041	0.0048	0.0045
Plasmodium vivax	ataxin-2 like protein, putative	0.0079	0.0183	0.3242
Echinococcus granulosus	tar DNA binding protein	0.0202	0.0626	0.0626
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.0626	0.3548
Brugia malayi	heat shock protein 90	0.0048	0.0073	0.0416
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0082	0.0195	0.1091
Trichomonas vaginalis	heat shock protein, putative	0.0041	0.0048	0.0658
Trypanosoma cruzi	PAB1-binding protein , putative	0.0079	0.0183	0.9333
Echinococcus granulosus	geminin	0.0518	0.1756	0.1756
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Schistosoma mansoni	transcription factor LCR-F1	0.0187	0.0572	0.324
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0325	0.1922
Loa Loa (eye worm)	TAR-binding protein	0.0202	0.0626	0.3717
Echinococcus granulosus	heat shock protein 90	0.0048	0.0073	0.0073
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0082	0.0195	0.0191
Echinococcus multilocularis	heat shock protein	0.0048	0.0073	0.007
Brugia malayi	TAR-binding protein	0.0202	0.0626	0.3717
Schistosoma mansoni	endoplasmin	0.0048	0.0073	0.0397
Schistosoma mansoni	hypothetical protein	0.0039	0.0042	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0183	0.1071
Toxoplasma gondii	isocitrate dehydrogenase	0.0082	0.0195	0.3459
Schistosoma mansoni	hypothetical protein	0.0035	0.0027	0.0133
Echinococcus granulosus	Niemann Pick C1 protein	0.0095	0.0242	0.0242
Brugia malayi	Smad1	0.0034	0.0021	0.0104
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Onchocerca volvulus		0.0229	0.0722	1
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Brugia malayi	CHE-14 protein	0.0041	0.0047	0.0257
Brugia malayi	hypothetical protein	0.0187	0.0572	0.3394
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0047	0.0047
Schistosoma mansoni	heat shock protein	0.0048	0.0073	0.0397
Entamoeba histolytica	heat shock protein 90, putative	0.0048	0.0073	0.1045
Trichomonas vaginalis	heat shock protein, putative	0.0045	0.0063	0.0858
Loa Loa (eye worm)	MH2 domain-containing protein	0.0496	0.1677	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0034	0.0021	0.0104
Entamoeba histolytica	hypothetical protein	0.0187	0.0572	1
Echinococcus granulosus	endoplasmin	0.0045	0.0063	0.0063
Echinococcus multilocularis	isocitrate dehydrogenase	0.0082	0.0195	0.0191
Echinococcus multilocularis	Niemann Pick C1 protein	0.0095	0.0242	0.0238
Onchocerca volvulus	Huntingtin homolog	0.0119	0.0325	0.4476
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0082	0.0195	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0047	0.0047
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0034	0.0021	0.01
Echinococcus granulosus	Niemann Pick C1 protein	0.0136	0.0389	0.0389
Mycobacterium leprae	probable proteasome (alpha subunit) PrcA	0.0791	0.2734	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0041	0.0048	0.1842
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0082	0.0195	1
Brugia malayi	Isocitrate dehydrogenase	0.0082	0.0195	0.1143
Echinococcus granulosus	Smad4	0.0034	0.0021	0.0021
Echinococcus multilocularis	geminin	0.0518	0.1756	0.1753
Schistosoma mansoni	smad	0.0034	0.0021	0.01
Echinococcus multilocularis	protein patched	0.0041	0.0047	0.0043
Echinococcus granulosus	mothers against decapentaplegic 5	0.0034	0.0021	0.0021
Trichomonas vaginalis	heat shock protein, putative	0.0045	0.0063	0.0858
Schistosoma mansoni	hypothetical protein	0.0187	0.0572	0.324
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0021	0.01
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0082	0.0195	0.3493
Brugia malayi	Pre-SET motif family protein	0.0202	0.0623	0.3698
Schistosoma mansoni	hypothetical protein	0.0039	0.0042	0.0215
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0082	0.0195	0.3459
Trypanosoma cruzi	heat shock protein 85, putative	0.0048	0.0073	0.3234
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.0626	0.3548
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0325	0.1922
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0068	0.0064
Brugia malayi	MH1 domain containing protein	0.0034	0.0021	0.0104
Trypanosoma brucei	heat shock protein, putative	0.0048	0.0073	0.3234
Schistosoma mansoni	hypothetical protein	0.0279	0.09	0.5115
Brugia malayi	hypothetical protein	0.0119	0.0325	0.1922
Brugia malayi	hypothetical protein	0.0079	0.0183	0.1071
Trypanosoma cruzi	heat shock protein 90, putative	0.0048	0.0073	0.3234
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0187	0.0572	0.0568
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Brugia malayi	hypothetical protein	0.0051	0.0083	0.0472
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0082	0.0195	0.0191
Plasmodium falciparum	ataxin-2 like protein, putative	0.0079	0.0183	0.3277
Treponema pallidum	heat shock protein 90	0.0045	0.0063	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0202	0.0626	0.0622
Trypanosoma cruzi	Heat shock protein 83, putative	0.0048	0.0073	0.3234
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0048	0.0073	1
Echinococcus multilocularis	heat shock protein 90	0.0048	0.0073	0.007
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0021	0.01
Loa Loa (eye worm)	RNA binding protein	0.0202	0.0626	0.3717
Entamoeba histolytica	heat shock protein 90, putative	0.0048	0.0073	0.1045
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0035	0.0027	0.0023
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0095	0.0242	0.4074
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0082	0.0195	0.0195
Echinococcus multilocularis	X box binding protein 1	0.0279	0.09	0.0897
Schistosoma mansoni	hypothetical protein	0.0518	0.1756	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0079	0.0183	0.3277
Entamoeba histolytica	hypothetical protein	0.0187	0.0572	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0079	0.0183	0.9333
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0047	0.0637
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0082	0.0195	0.0191
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Brugia malayi	MH2 domain containing protein	0.0034	0.0021	0.0104
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Echinococcus multilocularis	expressed conserved protein	0.009	0.0221	0.0217
Brugia malayi	Hsp90 protein	0.0032	0.0015	0.0068
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Brugia malayi	MH1 domain containing protein	0.0034	0.0021	0.0104
Brugia malayi	RNA binding protein	0.0202	0.0626	0.3717
Trypanosoma brucei	heat shock protein, putative	0.0048	0.0073	0.3234
Plasmodium vivax	endoplasmin, putative	0.0048	0.0073	0.1259
Trichomonas vaginalis	heat shock protein, putative	0.0048	0.0073	0.1005
Schistosoma mansoni	hypothetical protein	0.0039	0.0042	0.0215
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.2819	1	1
Plasmodium falciparum	heat shock protein 90	0.0048	0.0073	0.1305
Trypanosoma cruzi	heat shock protein 85, putative	0.0048	0.0073	0.3234
Echinococcus granulosus	smad	0.0034	0.0021	0.0021
Trypanosoma brucei	heat shock protein, putative	0.0048	0.0073	0.3234
Brugia malayi	Niemann-Pick C1 protein precursor	0.0095	0.0242	0.1423
Mycobacterium ulcerans	proteasome PrcA	0.0791	0.2734	1
Toxoplasma gondii	heat shock protein 90, putative	0.0048	0.0073	0.1259
Loa Loa (eye worm)	hypothetical protein	0.005	0.008	0.0454
Brugia malayi	MH2 domain containing protein	0.0034	0.0021	0.0104
Loa Loa (eye worm)	heat shock protein 90	0.0048	0.0073	0.0416
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0082	0.0195	0.0191
Mycobacterium tuberculosis	Proteasome alpha subunit PrcA; assembles with beta subunit PrcB.	0.0791	0.2734	1
Trichomonas vaginalis	heat shock protein, putative	0.0035	0.0026	0.0347
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.0623	0.3698
Schistosoma mansoni	heat shock protein	0.0048	0.0073	0.0397
Trypanosoma cruzi	PAB1-binding protein , putative	0.0079	0.0183	0.9333
Loa Loa (eye worm)	endoplasmin	0.0048	0.0073	0.0416
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Schistosoma mansoni	heat shock protein	0.0032	0.0015	0.0065
Trypanosoma brucei	Heat shock protein 83, putative	0.0048	0.0073	0.3234
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0202	0.0626	0.3717
Schistosoma mansoni	patched 1	0.0041	0.0047	0.0246
Trichomonas vaginalis	endoplasmin, putative	0.0035	0.0026	0.0347
Trypanosoma brucei	heat shock protein, putative	0.0048	0.0073	0.3234
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0242	0.1423
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0047	0.0257
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0045	0.0063	0.5
Plasmodium vivax	heat shock protein 90, putative	0.0032	0.0015	0.0207
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0032	0.0015	0.0159
Echinococcus multilocularis	Smad4	0.0034	0.0021	0.0017
Brugia malayi	MH2 domain containing protein	0.0496	0.1677	1
Echinococcus granulosus	heat shock protein	0.0048	0.0073	0.0073
Loa Loa (eye worm)	heat shock protein 75	0.0032	0.0015	0.0068
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0021	0.01
Giardia lamblia	Grp94/Hsp90	0.0045	0.0063	0.5748
Toxoplasma gondii	Hsp90 domain-containing protein	0.0183	0.0557	1
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.0626	0.3548
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.0626	0.3548
Entamoeba histolytica	hypothetical protein	0.0187	0.0572	1
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0082	0.0195	1
Trypanosoma brucei	heat shock protein, putative	0.0048	0.0073	0.3234
Onchocerca volvulus	Huntingtin homolog	0.0119	0.0325	0.4476
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0082	0.0195	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0047	0.0257
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0034	0.0021	0.0017
Trypanosoma cruzi	heat shock protein 85, putative	0.0048	0.0073	0.3234
Loa Loa (eye worm)	transcription factor SMAD2	0.0496	0.1677	1
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0032	0.0015	0.0015
Loa Loa (eye worm)	MH1 domain-containing protein	0.0034	0.0021	0.0104
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0082	0.0195	0.0495
Trichomonas vaginalis	set domain proteins, putative	0.0229	0.0722	1
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.0626	0.3548
Trypanosoma cruzi	heat shock protein 85, putative	0.0041	0.0048	0.1842
Echinococcus multilocularis	smad	0.0034	0.0021	0.0017
Brugia malayi	isocitrate dehydrogenase	0.0082	0.0195	0.1143
Echinococcus granulosus	expressed conserved protein	0.009	0.0221	0.0221
Schistosoma mansoni	endoplasmin	0.0048	0.0073	0.0397
Echinococcus multilocularis	endoplasmin	0.0045	0.0063	0.0059
Loa Loa (eye worm)	Smad1	0.0034	0.0021	0.0104
Toxoplasma gondii	isocitrate dehydrogenase	0.0082	0.0195	0.3459
Trypanosoma brucei	heat shock protein 90, putative	0.0048	0.0073	0.3234
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Leishmania major	hypothetical protein, conserved	0.0079	0.0183	0.9333
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0045	0.0063	0.2642
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0034	0.0021	0.0017
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0082	0.0195	0.1143
Entamoeba histolytica	hypothetical protein	0.0187	0.0572	1
Echinococcus granulosus	heat shock protein 90	0.0041	0.0048	0.0048
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0082	0.0195	1
Trypanosoma brucei	heat shock protein 90, putative	0.0048	0.0073	0.3234
Brugia malayi	RNA recognition motif domain containing protein	0.0202	0.0626	0.3717
Trypanosoma brucei	heat shock protein, putative	0.0048	0.0073	0.3234
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0047	0.0043
Plasmodium falciparum	endoplasmin, putative	0.0035	0.0026	0.045
Schistosoma mansoni	Smad4	0.0034	0.0021	0.01
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0035	0.0027	0.0027
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0786	0.2715	0.2712
Schistosoma mansoni	hypothetical protein	0.0039	0.0042	0.0215
Leishmania major	heat shock protein 83-1	0.0048	0.0073	0.3234
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0032	0.0015	0.0011
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.0247	0.1389
Toxoplasma gondii	LsmAD domain-containing protein	0.0079	0.0183	0.3242
Echinococcus granulosus	X box binding protein 1	0.0279	0.09	0.09
Plasmodium vivax	heat shock protein 86, putative	0.0048	0.0073	0.1259
Toxoplasma gondii	heat shock protein HSP90	0.0048	0.0073	0.1259
Echinococcus multilocularis	Niemann Pick C1 protein	0.0136	0.0389	0.0385

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3.9 uM	Inhibition of HCV NS3 protease by FRET assay	ChEMBL.	18194867

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 514184