TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 235.322 | Formula: C14H21NO2
H donors: 1 H acceptors: 2 LogP: 2.71 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(Cc1ccc(cc1)CCC(=O)N(O)C)C
InChi: 1S/C14H21NO2/c1-11(2)10-13-6-4-12(5-7-13)8-9-14(16)15(3)17/h4-7,11,17H,8-10H2,1-3H3
InChiKey: QVLFOJMZUOQDDH-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

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Arachidonate 5-lipoxygenase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus granulosus	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus multilocularis	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing	Get druggable targets OG5_127482	All targets in OG5_127482

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
Plasmodium falciparum	LCCL domain-containing protein	0.0045	0.074	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0023	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0086	0.0131
Echinococcus multilocularis	acetylcholinesterase	0.0136	0.3451	0.3451
Brugia malayi	hypothetical protein	0.0045	0.074	0.1128
Brugia malayi	Carboxylesterase family protein	0.0023	0.0086	0.0131
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0201	0.5408	0.5408
Schistosoma mansoni	lipoxygenase	0.0121	0.3001	0.3001
Echinococcus granulosus	BC026374 protein S09 family	0.0023	0.0086	0.0086
Echinococcus multilocularis	para nitrobenzyl esterase	0.0023	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0136	0.3451	0.5262
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0023	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0086	0.0131
Echinococcus granulosus	carboxylesterase 5A	0.0136	0.3451	0.3451
Brugia malayi	follicle stimulating hormone receptor	0.024	0.6557	1
Brugia malayi	hypothetical protein	0.0045	0.074	0.1128
Echinococcus multilocularis	carboxylesterase 5A	0.0136	0.3451	0.3451
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0086	0.0131
Schistosoma mansoni	polycystin 1-related	0.0045	0.074	0.074
Schistosoma mansoni	acetylcholinesterase	0.0023	0.0086	0.0086
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0023	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0045	0.074	0.1128
Echinococcus multilocularis	neuroligin	0.0023	0.0086	0.0086
Schistosoma mansoni	cell polarity protein	0.0024	0.012	0.012
Schistosoma mansoni	loxhd1	0.0045	0.074	0.074
Brugia malayi	Doublecortin family protein	0.0045	0.074	0.1128
Echinococcus multilocularis	tumor protein p63	0.035	0.9841	0.9841
Loa Loa (eye worm)	abnormal epIthelia family member	0.0024	0.012	0.0183
Echinococcus multilocularis	pikachurin	0.0024	0.012	0.012
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0201	0.5408	0.5408
Schistosoma mansoni	hypothetical protein	0.0355	1	1
Schistosoma mansoni	chondroitin sulfate proteoglycan-related	0.0024	0.012	0.012
Plasmodium vivax	multidomain scavenger receptor, putative	0.0045	0.074	1
Schistosoma mansoni	lipoxygenase	0.0201	0.5408	0.5408
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0086	0.0086
Loa Loa (eye worm)	acetylcholinesterase 1	0.0136	0.3451	0.5262
Loa Loa (eye worm)	hypothetical protein	0.0051	0.093	0.1418
Loa Loa (eye worm)	carboxylesterase	0.0136	0.3451	0.5262
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0086	0.0131
Echinococcus granulosus	tumor protein p63	0.035	0.9841	0.9841
Schistosoma mansoni	BC026374 protein (S09 family)	0.0023	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0045	0.074	0.1128
Echinococcus granulosus	Polycystic kidney disease protein	0.0045	0.074	0.074
Loa Loa (eye worm)	carboxylesterase	0.0023	0.0086	0.0131
Schistosoma mansoni	hypothetical protein	0.0045	0.074	0.074
Echinococcus multilocularis	slit 2 protein	0.0024	0.012	0.012
Onchocerca volvulus		0.0051	0.093	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0023	0.0086	0.0086
Echinococcus granulosus	slit 2 protein	0.0024	0.012	0.012
Brugia malayi	EGF-like domain containing protein	0.0024	0.012	0.0183
Echinococcus multilocularis	Polycystic kidney disease protein	0.0045	0.074	0.074
Mycobacterium ulcerans	carboxylesterase, LipT	0.0023	0.0086	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0086	0.0131
Echinococcus multilocularis	geminin	0.0355	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0023	0.0086	1
Loa Loa (eye worm)	doublecortin family protein	0.0045	0.074	0.1128
Echinococcus granulosus	acetylcholinesterase	0.0136	0.3451	0.3451
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0	0.5
Brugia malayi	hypothetical protein	0.0023	0.0086	0.0131
Schistosoma mansoni	cellular tumor antigen P53	0.0051	0.093	0.093
Echinococcus granulosus	lipoxygenase domain containing protein	0.0045	0.074	0.074
Brugia malayi	Carboxylesterase family protein	0.0023	0.0086	0.0131
Echinococcus granulosus	pikachurin	0.0024	0.012	0.012
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.0086	1
Loa Loa (eye worm)	carboxylesterase	0.0023	0.0086	0.0131
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.0086	1
Schistosoma mansoni	laminin gamma-3 chain	0.0024	0.012	0.012
Toxoplasma gondii	exonuclease III APE	0.002	0	0.5
Onchocerca volvulus		0.0045	0.074	0.7745
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0086	0.0131
Trypanosoma cruzi	squalene monooxygenase, putative	0.017	0.4462	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0086	0.0086
Brugia malayi	Carboxylesterase family protein	0.0136	0.3451	0.5262
Trichomonas vaginalis	spcc417.12 protein, putative	0.0023	0.0086	1
Trypanosoma brucei	squalene monooxygenase, putative	0.017	0.4462	1
Echinococcus granulosus	neuroligin	0.0023	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0086	0.0131
Brugia malayi	Carboxylesterase family protein	0.0023	0.0086	0.0131
Echinococcus granulosus	lipoxygenase domain containing protein	0.0045	0.074	0.074
Loa Loa (eye worm)	hypothetical protein	0.0024	0.012	0.0183
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.024	0.6557	1
Brugia malayi	Carboxylesterase family protein	0.0023	0.0086	0.0131
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0	0.5
Leishmania major	squalene monooxygenase-like protein	0.017	0.4462	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0024	0.012	0.012
Brugia malayi	laminin alpha chain	0.0024	0.012	0.0183
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0045	0.074	0.074
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0024	0.012	0.0183
Loa Loa (eye worm)	hypothetical protein	0.0024	0.012	0.0183
Echinococcus granulosus	neurogenic locus notch protein	0.0024	0.012	0.012
Echinococcus granulosus	RUN	0.0045	0.074	0.074
Loa Loa (eye worm)	hypothetical protein	0.0136	0.3451	0.5262
Trypanosoma cruzi	squalene monooxygenase, putative	0.017	0.4462	1
Echinococcus multilocularis	acetylcholinesterase	0.0136	0.3451	0.3451
Brugia malayi	laminin-like protein K08C7.3 precursor	0.0024	0.012	0.0183
Schistosoma mansoni	rab6-interacting	0.0045	0.074	0.074
Schistosoma mansoni	gliotactin	0.0023	0.0086	0.0086
Schistosoma mansoni	hypothetical protein	0.0355	1	1
Onchocerca volvulus		0.0045	0.074	0.7745
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0	0.5
Brugia malayi	Thrombospondin N-terminal -like domain containing protein	0.0024	0.012	0.0183
Brugia malayi	Carboxylesterase family protein	0.0136	0.3451	0.5262
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0045	0.074	0.074
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0136	0.3451	0.3451
Echinococcus granulosus	acetylcholinesterase	0.0136	0.3451	0.3451
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0023	0.0086	1
Echinococcus multilocularis	RUN	0.0045	0.074	0.074
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0023	0.0086	0.0086
Schistosoma mansoni	slit	0.0024	0.012	0.012
Schistosoma mansoni	rab6-interacting	0.0045	0.074	0.074

Activities

Activity type	Activity value	Assay description	Source	Reference
Concentration (functional)	< 10 uM	Plasma concentration was evaluated for corresponding hydroxamic acid metabolite at 100 mg/kg dose peroral administration in rats after 20 min	ChEMBL.	3669019
Concentration (functional)	< 10 uM	Plasma concentration was evaluated for corresponding hydroxamic acid metabolite at 100 mg/kg dose peroral administration in rats after 60 min	ChEMBL.	3669019
Concentration (functional)	= 80 uM	Plasma concentration was evaluated for corresponding carboxylic acid metabolite at 100 mg/kg dose peroral administration in rats after 60 min	ChEMBL.	3669019
Concentration (functional)	= 349 uM	Plasma concentration was evaluated for corresponding carboxylic acid metabolite at 100 mg/kg dose peroral administration in rats after 20 min	ChEMBL.	3669019
IC50 (binding)	= 6.35	Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)	ChEMBL.	2308149
IC50 (binding)	= 0.45 uM	In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)	ChEMBL.	2308149
IC50 (binding)	= 0.45 uM	In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)	ChEMBL.	2308149
Log 1/IC50 (binding)	= 6.35	Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)	ChEMBL.	2308149

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: CHEMBL67940

Bibliographic References

2 literature references were 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 108877