TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 367.398 | Formula: C20H21N3O4
H donors: 1 H acceptors: 3 LogP: 4.21 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: [O-][N+](=O)c1ccc(c2c1oc1ccccc1c2=O)NCCN1CCCCC1
InChi: 1S/C20H21N3O4/c24-19-14-6-2-3-7-17(14)27-20-16(23(25)26)9-8-15(18(19)20)21-10-13-22-11-4-1-5-12-22/h2-3,6-9,21H,1,4-5,10-13H2
InChiKey: OPVMSYFVJPELGE-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)	polyprenyl synthetase	0.0416	0.3269	0.3269
Echinococcus multilocularis	prenyl (decaprenyl) diphosphate synthase	0.0416	0.3269	0.2983
Echinococcus granulosus	geranylgeranyl pyrophosphate synthase	0.1093	1	1
Echinococcus granulosus	prenyl decaprenyl diphosphate synthase	0.0416	0.3269	0.2983
Trypanosoma brucei	solanesyl-diphosphate synthase, putative	0.0416	0.3269	0.3303
Plasmodium vivax	octaprenyl pyrophosphate synthase, putative	0.0416	0.3269	0.3303
Leishmania major	polyprenyl synthase, putative	0.1093	1	1
Giardia lamblia	Farnesyl diphosphate synthase	0.0999	0.907	0.5
Echinococcus granulosus	farnesyl pyrophosphate synthase	0.0999	0.907	0.9031
Leishmania major	solanesyl-diphosphate synthase, putative	0.0416	0.3269	0.2983
Loa Loa (eye worm)	geranylgeranyl pyrophosphate synthetase	0.1093	1	1
Treponema pallidum	octaprenyl-diphosphate synthase	0.1093	1	1
Entamoeba histolytica	geranylgeranyl pyrophosphate synthetase, putative	0.0416	0.3269	1
Loa Loa (eye worm)	hexokinase	0.0129	0.0408	0.0408
Trypanosoma cruzi	farnesyl pyrophosphate synthase	0.0999	0.907	0.9031
Mycobacterium leprae	PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE)	0.0416	0.3269	0.5
Trypanosoma cruzi	polyprenyl synthase, putative	0.1093	1	1
Wolbachia endosymbiont of Brugia malayi	geranylgeranyl pyrophosphate synthase	0.0416	0.3269	0.5
Onchocerca volvulus		0.0129	0.0408	0.5
Plasmodium falciparum	octaprenyl pyrophosphate synthase	0.0416	0.3269	0.3303
Schistosoma mansoni	farnesyl pyrophosphate synthase	0.0999	0.907	0.9031
Entamoeba histolytica	bifunctional short chain isoprenyl diphosphate synthase, putative	0.0416	0.3269	1
Plasmodium vivax	geranylgeranyl pyrophosphate synthase	0.0999	0.907	1
Mycobacterium tuberculosis	Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase)	0.0999	0.907	1
Schistosoma mansoni	geranylgeranyl pyrophosphate synthase	0.1093	1	1
Trypanosoma cruzi	solanesyl-diphosphate synthase, putative	0.0416	0.3269	0.2983
Echinococcus multilocularis	decaprenyl diphosphate synthase subunit 1	0.0416	0.3269	0.2983
Entamoeba histolytica	geranylgeranyl pyrophosphate synthase, putative	0.0416	0.3269	1
Echinococcus granulosus	decaprenyl diphosphate synthase subunit 1	0.0416	0.3269	0.2983
Trypanosoma cruzi	solanesyl-diphosphate synthase	0.0416	0.3269	0.2983
Chlamydia trachomatis	geranylgeranyl pyrophosphate synthase	0.0416	0.3269	0.5
Loa Loa (eye worm)	hexokinase type II	0.0129	0.0408	0.0408
Plasmodium falciparum	geranylgeranyl pyrophosphate synthase, putative	0.0999	0.907	1
Leishmania major	farnesyl pyrophosphate synthase	0.0999	0.907	0.9031
Trichomonas vaginalis	geranylgeranyl pyrophosphate synthase, putative	0.0999	0.907	0.5
Trypanosoma cruzi	farnesyl pyrophosphate synthase, putative	0.0999	0.907	0.9031
Echinococcus multilocularis	farnesyl pyrophosphate synthase	0.0999	0.907	0.9031
Onchocerca volvulus		0.0129	0.0408	0.5
Wolbachia endosymbiont of Brugia malayi	geranylgeranyl pyrophosphate synthase	0.0416	0.3269	0.5
Schistosoma mansoni	glutathione synthetase	0.0416	0.3269	0.2983
Trichomonas vaginalis	geranylgeranyl pyrophosphate synthase, putative	0.0999	0.907	0.5
Echinococcus multilocularis	geranylgeranyl pyrophosphate synthase	0.1093	1	1
Mycobacterium ulcerans	geranylgeranyl pyrophosphate synthase	0.0999	0.907	1
Mycobacterium ulcerans	geranylgeranyl pyrophosphate synthase	0.0999	0.907	1
Schistosoma mansoni	trans-prenyltransferase	0.0416	0.3269	0.2983
Brugia malayi	Polyprenyl synthetase family protein	0.0416	0.3269	0.2983
Trypanosoma cruzi	solanesyl-diphosphate synthase, putative	0.0416	0.3269	0.2983
Loa Loa (eye worm)	polyprenyl synthetase	0.0999	0.907	0.907
Toxoplasma gondii	polyprenyl synthetase superfamily protein	0.0416	0.3269	0.3303
Toxoplasma gondii	polyprenyl synthetase superfamily protein	0.0999	0.907	1
Brugia malayi	Polyprenyl synthetase family protein	0.0999	0.907	0.9031
Loa Loa (eye worm)	hexokinase	0.0129	0.0408	0.0408
Onchocerca volvulus		0.0129	0.0408	0.5
Trypanosoma cruzi	polyprenyl synthase, putative	0.1093	1	1
Trypanosoma brucei	farnesyl pyrophosphate synthase	0.0999	0.907	1
Trichomonas vaginalis	geranylgeranyl diphosphate synthase, putative	0.0999	0.907	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.56 uM	In vitro cytotoxicity variant MES-SA/Dx5 multidrug resistant cells	ChEMBL.	16169719
IC50 (functional)	= 1.56 uM	In vitro cytotoxicity variant MES-SA/Dx5 multidrug resistant cells	ChEMBL.	16169719
IC50 (functional)	= 1.59 uM	In vitro cytotoxicity against uterine sarcoma MES-SA cells	ChEMBL.	16169719
IC50 (functional)	= 1.59 uM	In vitro cytotoxicity against uterine sarcoma MES-SA cells	ChEMBL.	16169719
IC50 (functional)	= 5.88 uM	In vitro cytotoxicity against murineleukemia cell line L1210	ChEMBL.	16169719
IC50 (functional)	= 5.88 uM	In vitro cytotoxicity against murineleukemia cell line L1210	ChEMBL.	16169719
IC50 (functional)	= 6.49 uM	In vitro cytotoxicity against colorectal adenocarcinoma HT-29 cells	ChEMBL.	16169719
IC50 (functional)	= 6.49 uM	In vitro cytotoxicity against colorectal adenocarcinoma HT-29 cells	ChEMBL.	16169719
RF (functional)	= 0.98	Resistant factor as ability to overcome multidrug resistance of MES-SA/Dx5 cells compared to MES-SA cells	ChEMBL.	16169719

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	16169719
Mus musculus	ChEMBL23	16169719

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.

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Detailed information for compound 344627