TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 473.537 | Formula: C25H32FN3O5
H donors: 1 H acceptors: 3 LogP: 2.34 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC1CCN(CC1)c1c(F)cc2c3c1CC[C@@H](n3cc(c2=O)C(=O)OCCN1CCOCC1)C
InChi: 1S/C25H32FN3O5/c1-16-2-3-18-22-19(14-21(26)23(18)28-6-4-17(30)5-7-28)24(31)20(15-29(16)22)25(32)34-13-10-27-8-11-33-12-9-27/h14-17,30H,2-13H2,1H3/t16-/m0/s1
InChiKey: MCYZPKCEPJWSOX-INIZCTEOSA-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
Trypanosoma cruzi	aldo/keto reductase, putative	0.0102	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0102	1	1
Loa Loa (eye worm)	oxidoreductase	0.0102	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0102	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.003	0.2645	0.2645
Mycobacterium ulcerans	oxidoreductase	0.0102	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0102	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.582	0.5793
Echinococcus multilocularis	cpg binding protein	0.003	0.2723	0.2444
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.2645	0.2645
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0102	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0102	1	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.003	0.2645	0.2363
Plasmodium falciparum	aldehyde reductase, putative	0.003	0.2645	0.5
Echinococcus multilocularis	aldo keto reductase	0.0102	1	1
Entamoeba histolytica	aldose reductase, putative	0.0102	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0306	0.0306
Plasmodium falciparum	aldo-keto reductase, putative	0.003	0.2645	0.5
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.003	0.2645	0.5
Schistosoma mansoni	aldo-keto reductase	0.0102	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0102	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0306	0.0306
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0306	0.0306
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.516	0.342
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0102	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0306	0.0306
Giardia lamblia	Aldose reductase	0.0102	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0102	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0102	1	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.003	0.2645	0.2229
Trichomonas vaginalis	aldo-keto reductase, putative	0.0102	1	1
Brugia malayi	CXXC zinc finger family protein	0.0029	0.2557	0.2136
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0102	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0306	0.0306
Trichomonas vaginalis	helicase, putative	0.0006	0.0306	0.0306
Trichomonas vaginalis	aldo-keto reductase, putative	0.0102	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0306	0.0306
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0306	0.0306
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0102	1	1
Toxoplasma gondii	aldose reductase, putative	0.0102	1	1
Echinococcus granulosus	aldehyde reductase	0.0072	0.7001	0.6886
Trichomonas vaginalis	aldo-keto reductase, putative	0.0102	1	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0102	1	1
Onchocerca volvulus		0.0102	1	1
Echinococcus granulosus	aldo keto reductase	0.0102	1	1
Schistosoma mansoni	cpg binding protein	0.003	0.2723	0.2676
Mycobacterium tuberculosis	Probable oxidoreductase	0.0102	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0102	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0102	1	1
Echinococcus granulosus	aldo keto reductase	0.0102	1	1
Entamoeba histolytica	aldose reductase, putative	0.0102	1	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0306	0.0306
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0102	1	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.2557	0.2126
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0102	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0102	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0306	0.0306
Onchocerca volvulus		0.0102	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0102	1	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0547	0.0184
Plasmodium vivax	aldehyde reductase, putative	0.003	0.2645	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0102	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0102	1	1
Loa Loa (eye worm)	oxidoreductase	0.0102	1	1
Echinococcus multilocularis	aldehyde reductase	0.0072	0.7001	0.6886
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0102	1	1
Schistosoma mansoni	pol-related	0.0102	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0102	1	1
Schistosoma mansoni	potassium channel beta	0.003	0.2645	0.2598
Giardia lamblia	Aldose reductase	0.0102	1	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0306	0.0306
Onchocerca volvulus		0.0102	1	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.003	0.2645	0.2363
Trichomonas vaginalis	aldo-keto reductase, putative	0.0102	1	1
Loa Loa (eye worm)	oxidoreductase	0.0102	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0306	0.0306
Echinococcus granulosus	hypothetical protein	0.0102	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0102	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0102	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0102	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0306	0.0306
Trichomonas vaginalis	aldo-keto reductase, putative	0.003	0.2645	0.2645
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0102	1	1
Loa Loa (eye worm)	hypothetical protein	0.0102	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0102	1	1
Schistosoma mansoni	cpg binding protein	0.003	0.2723	0.2676
Schistosoma mansoni	cpg binding protein	0.0029	0.2557	0.2509
Echinococcus multilocularis	voltage gated potassium channel subunit	0.003	0.2645	0.2363
Echinococcus multilocularis	aldo keto reductase	0.0102	1	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0547	0.0184
Trichomonas vaginalis	aldo-keto reductase, putative	0.003	0.2645	0.2645
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0102	1	1
Echinococcus multilocularis	aldo keto reductase	0.0102	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0306	0.0306
Brugia malayi	NADH-dependent xylose reductase	0.003	0.2645	0.2229
Leishmania major	prostaglandin f synthase, putative	0.0102	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0102	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0306	0.0306
Echinococcus granulosus	cpg binding protein	0.003	0.2723	0.2444
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0102	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0306	0.0306
Loa Loa (eye worm)	oxidoreductase	0.0102	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0102	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0072	0.7001	0.5922
Onchocerca volvulus		0.003	0.2645	0.0119
Schistosoma mansoni	aldo-keto reductase	0.0102	1	1
Trypanosoma brucei	prostaglandin f synthase	0.0102	1	1
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.003	0.2645	0.2645
Trichomonas vaginalis	aldo-keto reductase, putative	0.0102	1	1
Onchocerca volvulus		0.0102	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0369	0.0308
Trichomonas vaginalis	aldo-keto reductase, putative	0.0102	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0102	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0102	1	1
Echinococcus granulosus	aldo keto reductase	0.0102	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0102	1	1
Onchocerca volvulus		0.0102	1	1
Entamoeba histolytica	aldose reductase, putative	0.0102	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0306	0.0306
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0102	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0102	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0102	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0102	1	1
Leishmania major	aldo-keto reductase-like protein	0.0102	1	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.003	0.2645	0.222
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0306	0.0306
Loa Loa (eye worm)	oxidoreductase	0.0102	1	1
Onchocerca volvulus		0.0102	1	1
Trypanosoma cruzi	aldo-keto reductase	0.0102	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0102	1	1
Echinococcus multilocularis	aldo keto reductase	0.0102	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 100 mg kg-1	Protection of mice infected with MRSA-32 cell suspension after oral administration of compound	ChEMBL.	16078842
ED50 (functional)	> 100 mg kg-1	Protection of mice infected with MRSA-32 cell suspension after oral administration of compound	ChEMBL.	16078842
MIC (functional)	= 0.1 mg ml-1	Minimum inhibitory concentration against methicillin susceptible Staphylococcus aureus after estarase action in rat serum	ChEMBL.	16078842
MIC (functional)	= 0.25 mg ml-1	Minimum inhibitory concentration against methicillin susceptible Staphylococcus aureus before estarase action in rat serum	ChEMBL.	16078842

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: CHEMBL191202
PubChem: 11317448

Bibliographic References

1 literature reference was 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 332154