TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 352.425 | Formula: C18H28N2O5
H donors: 3 H acceptors: 3 LogP: 2.84 Rotable bonds: 15
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCOc1ccc(cc1)C(=O)NOCCCCCC(=O)NO
InChi: 1S/C18H28N2O5/c1-2-3-6-13-24-16-11-9-15(10-12-16)18(22)20-25-14-7-4-5-8-17(21)19-23/h9-12,23H,2-8,13-14H2,1H3,(H,19,21)(H,20,22)
InChiKey: WRYQIVCSOKGAMH-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	beta tubulin	0.00267279	1	1
Schistosoma mansoni	tubulin subunit beta	0.00267279	1	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.00267279	1	1
Echinococcus granulosus	beta tubulin	0.00267279	1	1
Onchocerca volvulus		0.00112312	0	0.5
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.00112312	0	0.5
Onchocerca volvulus		0.00112312	0	0.5
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.00267279	1	1
Loa Loa (eye worm)	BEN-1 protein	0.00267279	1	1
Onchocerca volvulus		0.00112312	0	0.5
Leishmania major	beta tubulin	0.00267279	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.00267279	1	1
Trypanosoma brucei	beta tubulin	0.00267279	1	1
Leishmania major	beta tubulin	0.00267279	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.00267279	1	0.5
Schistosoma mansoni	tubulin subunit beta	0.00267279	1	1
Trypanosoma cruzi	beta tubulin, putative	0.00267279	1	1
Onchocerca volvulus		0.00112312	0	0.5
Onchocerca volvulus	Neuropeptide F receptor homolog	0.00112312	0	0.5
Entamoeba histolytica	tubulin family protein	0.00267279	1	0.5
Loa Loa (eye worm)	CYP4Cod1	0.00121494	0.0592477	0.0592477
Loa Loa (eye worm)	tubulin beta-2A chain	0.00267279	1	1
Leishmania major	beta tubulin	0.00267279	1	1
Echinococcus multilocularis	beta tubulin	0.00267279	1	1
Brugia malayi	Cytochrome P450 family protein	0.00121494	0.0592477	0.0592477
Echinococcus multilocularis	Tubulin beta 2C chain	0.00267279	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.00267279	1	1
Loa Loa (eye worm)	tubulin beta chain	0.00267279	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.00267279	1	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.00267279	1	1
Leishmania major	beta tubulin	0.00267279	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.00267279	1	1
Leishmania major	beta tubulin	0.00267279	1	1
Schistosoma mansoni	tubulin subunit beta	0.00267279	1	1
Onchocerca volvulus		0.00112312	0	0.5
Loa Loa (eye worm)	BEN-1 protein	0.00267279	1	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.00121494	0.0592477	0.5
Leishmania major	beta tubulin	0.00267279	1	1
Leishmania major	beta tubulin	0.00267279	1	1
Plasmodium falciparum	tubulin beta chain	0.00267279	1	0.5
Leishmania major	beta tubulin	0.00267279	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.00267279	1	0.5
Schistosoma mansoni	tubulin subunit beta	0.00267279	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.00267279	1	1
Toxoplasma gondii	beta-tubulin, putative	0.00267279	1	0.5
Leishmania major	beta tubulin	0.00267279	1	1
Leishmania major	beta tubulin	0.00267279	1	1
Onchocerca volvulus		0.00112312	0	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.00267279	1	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.00267279	1	1
Echinococcus multilocularis	tubulin subunit beta	0.00267279	1	1
Onchocerca volvulus		0.00112312	0	0.5
Onchocerca volvulus		0.00112312	0	0.5
Trypanosoma brucei	beta tubulin	0.00267279	1	1
Leishmania major	beta tubulin	0.00267279	1	1
Leishmania major	beta tubulin	0.00267279	1	1
Leishmania major	beta tubulin	0.00267279	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.00267279	1	1
Giardia lamblia	Beta tubulin	0.00267279	1	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.00121494	0.0592477	0.0592477
Schistosoma mansoni	tubulin subunit beta	0.00267279	1	1
Schistosoma mansoni	tubulin subunit beta	0.00267279	1	1
Onchocerca volvulus		0.00112312	0	0.5
Onchocerca volvulus		0.00112312	0	0.5
Loa Loa (eye worm)	beta-tubulin	0.00267279	1	1
Leishmania major	beta tubulin	0.00267279	1	1
Brugia malayi	Tubulin beta-1 chain	0.00267279	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.00267279	1	1
Trypanosoma brucei	beta tubulin	0.00267279	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.00267279	1	1
Onchocerca volvulus		0.00112312	0	0.5
Onchocerca volvulus		0.00112312	0	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.00121494	0.0592477	0.0592477
Leishmania major	beta tubulin	0.00267279	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.00267279	1	1
Onchocerca volvulus		0.00112312	0	0.5
Trichomonas vaginalis	tubulin, putative	0.00267279	1	0.5
Toxoplasma gondii	beta-1 tubulin, putative	0.00267279	1	0.5
Trypanosoma brucei	beta tubulin	0.00267279	1	1
Onchocerca volvulus		0.00112312	0	0.5
Brugia malayi	beta-tubulin, identical	0.00267279	1	1
Leishmania major	beta tubulin	0.00267279	1	1
Toxoplasma gondii	beta tubulin	0.00267279	1	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.00267279	1	0.5
Onchocerca volvulus		0.00112312	0	0.5
Echinococcus multilocularis	beta tubulin	0.00267279	1	1
Plasmodium vivax	tubulin beta chain, putative	0.00267279	1	0.5
Entamoeba histolytica	tubulin family protein	0.00267279	1	0.5
Brugia malayi	Cytochrome P450 family protein	0.00121494	0.0592477	0.0592477
Echinococcus multilocularis	Tubulin beta 2C chain	0.00267279	1	1
Leishmania major	beta tubulin	0.00267279	1	1
Leishmania major	beta tubulin	0.00267279	1	1
Giardia lamblia	Beta tubulin	0.00267279	1	0.5
Echinococcus granulosus	tubulin beta 4A class IVa	0.00267279	1	1
Echinococcus granulosus	tubulin beta 1 chain	0.00267279	1	1
Onchocerca volvulus		0.00112312	0	0.5
Echinococcus granulosus	tubulin subunit beta	0.00267279	1	1
Giardia lamblia	Beta tubulin	0.00267279	1	0.5
Onchocerca volvulus		0.00112312	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.21 uM	Antimalarial activity against asexual blood stage of Plasmodium falciparum 3D7 infected in human serum assessed as [3H]hypoxanthine incorporation incubated for 48 hrs prior to 3H]hypoxanthine addition measured after 24 hrs by liquid scintillation counting analysis	ChEMBL.	24904967
IC50 (functional)	= 5.14 uM	Antimalarial activity against exo-erythrocytic form of Plasmodium berghei infected in human HepG2 cells after 48 hrs	ChEMBL.	24904967
IC50 (ADMET)	> 50 uM	Cytotoxicity against human HepG2 cells after 48 hrs	ChEMBL.	24904967

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium berghei	ChEMBL23	24904967
Plasmodium falciparum		24904967

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: CHEMBL3289164

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1921622