TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 436.296 | Formula: C20H22BrNO5
H donors: 1 H acceptors: 2 LogP: 2.54 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COC(=C1C(=NC2=C(C1c1cc(OC)c(cc1Br)OC)C(=O)CCC2)C)O
InChi: 1S/C20H22BrNO5/c1-10-17(20(24)27-4)18(19-13(22-10)6-5-7-14(19)23)11-8-15(25-2)16(26-3)9-12(11)21/h8-9,18,24H,5-7H2,1-4H3
InChiKey: GSJNVZRIJXEJIU-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
Loa Loa (eye worm)	heterochromatin protein 1	0.0068	0.3687	0.5396
Brugia malayi	hypothetical protein	0.0077	0.4251	0.6222
Entamoeba histolytica	hypothetical protein	0.0077	0.4251	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0016	0.0318	0.102
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0105	0.6123	0.8837
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.312	1
Schistosoma mansoni	neuropeptide receptor	0.0106	0.6158	0.6158
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0016	0.0318	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.2698	0.3949
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.175	0.4746
Loa Loa (eye worm)	hypothetical protein	0.003	0.1216	0.1779
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.1028	0.2789
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0105	0.6123	0.8837
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.2698	0.2698
Echinococcus granulosus	chaperonin containing TCP1 subunit 2 beta	0.0028	0.1088	0.1088
Plasmodium vivax	glutathione reductase, putative	0.0046	0.2279	1
Treponema pallidum	NADH oxidase	0.0016	0.0318	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0077	0.4251	0.4251
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.1028	0.2789
Schistosoma mansoni	hypothetical protein	0.0077	0.4251	0.4251
Plasmodium falciparum	T-complex protein 1 subunit beta	0.0028	0.1088	0.4775
Entamoeba histolytica	hypothetical protein	0.0077	0.4251	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.2698	0.2698
Echinococcus multilocularis	chaperonin containing TCP1, subunit 2 (beta)	0.0028	0.1088	0.1088
Mycobacterium tuberculosis	Probable oxidoreductase	0.0117	0.6886	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.312	0.312
Plasmodium falciparum	glutathione reductase	0.0046	0.2279	1
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0012	0.0042	0.0062
Echinococcus multilocularis	geminin	0.0165	1	1
Loa Loa (eye worm)	glutathione reductase	0.0046	0.2279	0.3335
Schistosoma mansoni	transcription factor LCR-F1	0.0077	0.4251	0.4251
Leishmania major	T-complex protein 1, beta subunit, putative	0.0028	0.1088	0.2748
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0016	0.0318	0.1396
Trichomonas vaginalis	chromobox protein, putative	0.0068	0.3687	1
Brugia malayi	T-complex protein 1, beta subunit	0.0028	0.1088	0.1593
Plasmodium falciparum	thioredoxin reductase	0.0016	0.0318	0.1396
Schistosoma mansoni	hypothetical protein	0.0165	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.2698	0.3949
Giardia lamblia	TCP-1 chaperonin subunit beta	0.0028	0.1088	1
Schistosoma mansoni	hypothetical protein	0.0165	1	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0117	0.6886	1
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0028	0.1088	0.1088
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0016	0.0318	0.0318
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0016	0.0318	0.0318
Trichomonas vaginalis	chaperonin-60kD, ch60, putative	0.0028	0.1088	0.2952
Mycobacterium tuberculosis	Probable reductase	0.0105	0.6123	0.8837
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0318	0.5
Echinococcus multilocularis	chromobox protein 1	0.0068	0.3687	0.3687
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.312	0.312
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.2698	0.2698
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0016	0.0318	0.0318
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.2279	0.2279
Trypanosoma cruzi	T-complex protein 1, beta subunit, putative	0.0028	0.1088	0.3927
Plasmodium falciparum	glutathione reductase	0.0016	0.0318	0.1396
Trypanosoma brucei	T-complex protein 1, beta subunit, putative	0.0028	0.1088	0.3927
Trichomonas vaginalis	chromobox protein, putative	0.0068	0.3687	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.312	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0105	0.6123	0.8837
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.6832	1
Trichomonas vaginalis	chaperonin, putative	0.0028	0.1088	0.2952
Leishmania major	trypanothione reductase	0.0046	0.2279	0.6997
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0318	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.2698	0.2698
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.312	1
Entamoeba histolytica	T-complex protein 1 beta subunit, putative	0.0028	0.1088	0.256
Trichomonas vaginalis	glutathione reductase, putative	0.0016	0.0318	0.0863
Entamoeba histolytica	hypothetical protein	0.0077	0.4251	1
Echinococcus granulosus	neuropeptide receptor	0.0106	0.6158	0.6158
Loa Loa (eye worm)	T-complex protein 1	0.0028	0.1088	0.1593
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.2698	0.2698
Toxoplasma gondii	t-complex protein beta subunit	0.0028	0.1088	0.3487
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0016	0.0318	0.1396
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0077	0.4251	0.4251
Brugia malayi	glutathione reductase	0.0046	0.2279	0.3335
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.175	0.4746
Brugia malayi	T-complex protein 1, beta subunit	0.0028	0.1088	0.1593
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0016	0.0318	0.1396
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0117	0.6886	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.312	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0012	0.0042	0.0062
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.312	0.4266
Onchocerca volvulus		0.003	0.1216	0.6276
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0028	0.1088	0.1088
Echinococcus granulosus	chromobox protein 1	0.0068	0.3687	0.3687
Echinococcus multilocularis	G protein coupled receptor 139	0.0106	0.6158	0.6158
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0038	0.175	0.9031
Schistosoma mansoni	chromobox protein	0.0068	0.3687	0.3687
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.2279	0.3335
Toxoplasma gondii	NADPH-glutathione reductase	0.0016	0.0318	0.102
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.2698	0.2698
Loa Loa (eye worm)	hypothetical protein	0.0038	0.175	0.2561
Entamoeba histolytica	hypothetical protein	0.0077	0.4251	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0016	0.0318	0.0466
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.2279	1
Schistosoma mansoni	chromobox protein	0.0068	0.3687	0.3687
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0016	0.0318	0.1396
Brugia malayi	Thioredoxin reductase	0.0046	0.2279	0.3335
Brugia malayi	chromobox protein homolog 3	0.0038	0.175	0.2561
Brugia malayi	Heterochromatin protein 1	0.0068	0.3687	0.5396
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.6832	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.1937	1
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.1937	0.5254
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.2279	0.2279
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.1937	0.5254
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0117	0.6886	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0105	0.6123	0.8837
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.312	0.312
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0105	0.6123	0.8837
Toxoplasma gondii	thioredoxin reductase	0.0046	0.2279	0.7303
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0046	0.2279	0.2985
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.312	0.312
Brugia malayi	MH2 domain containing protein	0.0116	0.6832	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.2698	0.2698
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.2279	1
Trypanosoma brucei	trypanothione reductase	0.0046	0.2279	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.312	1
Plasmodium vivax	T-complex protein 1 subunit beta, putative	0.0028	0.1088	0.4775
Echinococcus multilocularis	chromobox protein 1	0.0068	0.3687	0.3687
Trichomonas vaginalis	mercuric reductase, putative	0.0016	0.0318	0.0863
Echinococcus multilocularis	neuropeptide receptor	0.0106	0.6158	0.6158
Plasmodium falciparum	thioredoxin reductase	0.0046	0.2279	1
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0028	0.1088	0.1088
Echinococcus granulosus	chromobox protein 1	0.0068	0.3687	0.3687

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 905986