TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 421.368 | Formula: C17H22F3N3O6
H donors: 4 H acceptors: 5 LogP: -0.72 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(F)(F)F.NCC(=O)N[C@H](C(=O)Oc1ccc(cc1)NC(=O)C)C(C)C
InChi: 1S/C15H21N3O4.C2HF3O2/c1-9(2)14(18-13(20)8-16)15(21)22-12-6-4-11(5-7-12)17-10(3)19;3-2(4,5)1(6)7/h4-7,9,14H,8,16H2,1-3H3,(H,17,19)(H,18,20);(H,6,7)/t14-;/m0./s1
InChiKey: HFNIQEQJTUZSLU-UQKRIMTDSA-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
Schistosoma mansoni	hypothetical protein	0.0066	0.0226	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0226	1
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0066	0.0226	1
Trypanosoma brucei	beta tubulin	0.0022	0	0.5
Brugia malayi	Trypsin family protein	0.0066	0.0226	1
Brugia malayi	Trypsin family protein	0.0066	0.0226	1
Echinococcus multilocularis	transmembrane protease serine 3	0.0066	0.0226	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0066	0.0226	1
Leishmania major	beta tubulin	0.0022	0	0.5
Toxoplasma gondii	beta-tubulin, putative	0.0022	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0226	1
Brugia malayi	Trypsin family protein	0.0066	0.0226	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0022	0	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0022	0	0.5
Leishmania major	beta tubulin	0.0022	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0226	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0066	0.0226	1
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0066	0.0226	1
Onchocerca volvulus		0.0066	0.0226	0.5
Leishmania major	beta tubulin	0.0022	0	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0066	0.0226	1
Mycobacterium tuberculosis	3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase)	0.1971	1	0.5
Trypanosoma brucei	beta tubulin	0.0022	0	0.5
Leishmania major	beta tubulin	0.0022	0	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0022	0	0.5
Echinococcus multilocularis	glycoprotein Antigen 5	0.0066	0.0226	1
Echinococcus granulosus	transmembrane protease serine 3	0.0066	0.0226	1
Entamoeba histolytica	tubulin family protein	0.0022	0	0.5
Plasmodium falciparum	tubulin beta chain	0.0022	0	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0066	0.0226	1
Onchocerca volvulus		0.0066	0.0226	0.5
Leishmania major	beta tubulin	0.0022	0	0.5
Giardia lamblia	Beta tubulin	0.0022	0	0.5
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0066	0.0226	1
Leishmania major	beta tubulin	0.0022	0	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0066	0.0226	1
Onchocerca volvulus		0.0066	0.0226	0.5
Trypanosoma cruzi	beta tubulin, putative	0.0022	0	0.5
Giardia lamblia	Beta tubulin	0.0022	0	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0066	0.0226	1
Leishmania major	beta tubulin	0.0022	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0226	1
Leishmania major	beta tubulin	0.0022	0	0.5
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0066	0.0226	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0022	0	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0022	0	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0066	0.0226	1
Leishmania major	beta tubulin	0.0022	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0226	1
Toxoplasma gondii	beta tubulin	0.0022	0	0.5
Leishmania major	beta tubulin	0.0022	0	0.5
Giardia lamblia	Beta tubulin	0.0022	0	0.5
Echinococcus multilocularis	Mastin	0.0066	0.0226	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0066	0.0226	1
Entamoeba histolytica	tubulin family protein	0.0022	0	0.5
Leishmania major	beta tubulin	0.0022	0	0.5
Brugia malayi	Trypsin family protein	0.0066	0.0226	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0066	0.0226	1
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0066	0.0226	1
Loa Loa (eye worm)	trypsin family protein	0.0066	0.0226	1
Echinococcus granulosus	Mastin	0.0066	0.0226	1
Trichomonas vaginalis	tubulin, putative	0.0022	0	0.5
Brugia malayi	hypothetical protein	0.0066	0.0226	1
Leishmania major	beta tubulin	0.0022	0	0.5
Brugia malayi	Trypsin-like protease protein 5	0.0066	0.0226	1
Echinococcus multilocularis	enteropeptidase	0.0066	0.0226	1
Echinococcus granulosus	enteropeptidase	0.0066	0.0226	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0066	0.0226	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0066	0.0226	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0066	0.0226	1
Onchocerca volvulus		0.0066	0.0226	0.5
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0226	1
Leishmania major	beta tubulin	0.0022	0	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0066	0.0226	1
Trypanosoma brucei	beta tubulin	0.0022	0	0.5
Onchocerca volvulus		0.0066	0.0226	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0066	0.0226	1
Onchocerca volvulus		0.0066	0.0226	0.5
Plasmodium vivax	tubulin beta chain, putative	0.0022	0	0.5
Leishmania major	beta tubulin	0.0022	0	0.5
Leishmania major	beta tubulin	0.0022	0	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0066	0.0226	1
Leishmania major	beta tubulin	0.0022	0	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0066	0.0226	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0066	0.0226	1
Trypanosoma brucei	beta tubulin	0.0022	0	0.5
Leishmania major	beta tubulin	0.0022	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0226	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0022	0	0.5
Schistosoma mansoni	hypothetical protein	0.0066	0.0226	1
Echinococcus granulosus	glycoprotein Antigen 5	0.0066	0.0226	1
Mycobacterium ulcerans	3-dehydroquinate dehydratase	0.1971	1	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0066	0.0226	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0066	0.0226	1
Leishmania major	beta tubulin	0.0022	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
K obs (ADMET)	= 0.00057 s-1	Rate constant for release of paracetamol was determined	ChEMBL.	15745804
Krelative (ADMET)	= 0.04	Relative rate constant for release of paracetamol was determined	ChEMBL.	15745804
T1/2 (ADMET)	= 20 min	Half life required for the release of paracetamol	ChEMBL.	15745804

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

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 318936