TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 314.336 | Formula: C17H18N2O4
H donors: 3 H acceptors: 4 LogP: 2.79 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: [O-][N+](=O)c1ccc(cc1)CCC1NCCc2c1cc(O)c(c2)O
InChi: 1S/C17H18N2O4/c20-16-9-12-7-8-18-15(14(12)10-17(16)21)6-3-11-1-4-13(5-2-11)19(22)23/h1-2,4-5,9-10,15,18,20-21H,3,6-8H2
InChiKey: XITAKLLMOBYBCL-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 granulosus	cpg binding protein	0.0066	0.0648	0.064
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0015	0.0074	0.0066
Toxoplasma gondii	PAN domain-containing protein	0.0288	0.3184	1
Schistosoma mansoni	hypothetical protein	0.018	0.1945	0.1945
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0015	0.0074	0.0074
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0059	0.5
Brugia malayi	PAN domain containing protein	0.0019	0.011	0.169
Echinococcus multilocularis	geminin	0.018	0.1945	0.1938
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0118	0.1242	0.3683
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0019	0.0118	0.0109
Schistosoma mansoni	hypothetical protein	0.0038	0.0333	0.0333
Schistosoma mansoni	par domain protein	0.001	0.0009	0.0009
Entamoeba histolytica	hypothetical protein	0.0038	0.0333	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.011	0.169
Echinococcus granulosus	X box binding protein 1	0.0305	0.3378	0.3372
Entamoeba histolytica	hypothetical protein	0.0038	0.0333	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0014	0.0053	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0014	0.0053	0.0751
Onchocerca volvulus		0.0019	0.011	0.169
Loa Loa (eye worm)	histone methyltransferase	0.0019	0.0118	0.1823
Trypanosoma cruzi	cytochrome P450, putative	0.0014	0.0053	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0059	0.5
Onchocerca volvulus		0.0062	0.0608	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0019	0.011	0.169
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0059	0.5
Schistosoma mansoni	cpg binding protein	0.0062	0.0608	0.0608
Onchocerca volvulus		0.0019	0.011	0.169
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0059	0.5
Onchocerca volvulus		0.0019	0.011	0.169
Loa Loa (eye worm)	hypothetical protein	0.0019	0.011	0.169
Loa Loa (eye worm)	hypothetical protein	0.0019	0.011	0.169
Onchocerca volvulus		0.0019	0.011	0.169
Loa Loa (eye worm)	PAN domain-containing protein	0.0019	0.011	0.169
Onchocerca volvulus		0.0019	0.011	0.169
Brugia malayi	PAN domain containing protein	0.0019	0.011	0.169
Schistosoma mansoni	cpg binding protein	0.0066	0.0648	0.0648
Brugia malayi	PAN domain containing protein	0.0019	0.011	0.169
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0333	0.0325
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0059	0.5
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0015	0.0074	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0019	0.011	0.169
Schistosoma mansoni	transcriptional factor nfil3/e4bp4	0.001	0.0009	0.0009
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0059	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.0053	0.0751
Toxoplasma gondii	PAN domain-containing protein	0.0288	0.3184	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0005
Brugia malayi	PAN domain containing protein	0.0019	0.011	0.169
Trypanosoma brucei	cytochrome P450, putative	0.0014	0.0053	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0059	0.5
Brugia malayi	CXXC zinc finger family protein	0.0062	0.0608	1
Echinococcus granulosus	geminin	0.018	0.1945	0.1938
Onchocerca volvulus		0.0019	0.011	0.169
Schistosoma mansoni	hypothetical protein	0.0305	0.3378	0.3378
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.0053	0.0751
Brugia malayi	PAN domain containing protein	0.0019	0.011	0.169
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0015	0.0074	0.0066
Schistosoma mansoni	hypothetical protein	0.0886	1	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0015	0.0074	0.0066
Onchocerca volvulus		0.0019	0.011	0.169
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0059	0.5
Echinococcus multilocularis	dnaJ subfamily B	0.0886	1	1
Echinococcus multilocularis	cpg binding protein	0.0066	0.0648	0.064
Brugia malayi	PAN domain containing protein	0.0019	0.011	0.169
Brugia malayi	PAN domain containing protein	0.0019	0.011	0.169
Loa Loa (eye worm)	PAN domain-containing protein	0.0019	0.011	0.169
Brugia malayi	PAN domain containing protein	0.0019	0.011	0.169
Brugia malayi	PAN domain containing protein	0.0019	0.011	0.169
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0132	0.1403	0.1403
Onchocerca volvulus		0.0019	0.011	0.169
Trichomonas vaginalis	helicase, putative	0.0014	0.0059	0.5
Onchocerca volvulus		0.0019	0.011	0.169
Echinococcus multilocularis	X box binding protein 1	0.0305	0.3378	0.3372
Leishmania major	cytochrome p450-like protein	0.0014	0.0053	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0059	0.5
Entamoeba histolytica	hypothetical protein	0.0038	0.0333	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0059	0.5
Brugia malayi	F/Y-rich N-terminus family protein	0.0019	0.0115	0.1776
Brugia malayi	PAN domain containing protein	0.0019	0.011	0.169
Trypanosoma cruzi	cytochrome P450, putative	0.0014	0.0053	0.5
Giardia lamblia	Hypothetical protein	0.001	0.0009	0.5
Brugia malayi	hypothetical protein	0.0038	0.0333	0.5414
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0014	0.0059	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0059	0.5
Schistosoma mansoni	hypothetical protein	0.001	0.0009	0.0009
Schistosoma mansoni	cpg binding protein	0.0066	0.0648	0.0648
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0333	0.0325
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0053	0.0751
Entamoeba histolytica	hypothetical protein	0.0038	0.0333	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.011	0.169
Schistosoma mansoni	hypothetical protein	0.001	0.0009	0.0009
Loa Loa (eye worm)	PAN domain-containing protein	0.0019	0.011	0.169
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0059	0.5
Onchocerca volvulus		0.0019	0.011	0.169
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0053	0.0751
Schistosoma mansoni	thyrotroph embryonic factor related	0.001	0.0009	0.0009
Onchocerca volvulus		0.0019	0.011	0.169
Loa Loa (eye worm)	hypothetical protein	0.0019	0.011	0.169
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0014	0.0059	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0062	0.0608	1
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0333	0.0333
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0019	0.0118	0.0109
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0059	0.5
Loa Loa (eye worm)	PAN domain-containing protein	0.0019	0.011	0.169
Loa Loa (eye worm)	hypothetical protein	0.0019	0.011	0.169
Schistosoma mansoni	hypothetical protein	0.018	0.1945	0.1945
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0059	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	> 751.9 uM	Cytotoxicity against human C8166 cells after 72 hrs by MTT method	ChEMBL.	18316190
CC50 (ADMET)	> 751.9 uM	Cytotoxicity against human C8166 cells after 72 hrs by MTT method	ChEMBL.	18316190
EC50 (functional)	= 53.7 uM	Antiviral activity against HIV1 3B in C8166 cells by syncytium reduction assay	ChEMBL.	18316190
Ratio CC50/EC50 (functional)	> 14	Selectivity index, ratio of CC50 for C8166 cells to EC50 for HIV1 3B	ChEMBL.	18316190

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

ChEMBL: CHEMBL255818

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 517468