TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.449 | Formula: C24H25F3O3
H donors: 0 H acceptors: 1 LogP: 7.45 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCOc1ccc2c(c1)oc(cc2=O)c1ccc(cc1)C(F)(F)F
InChi: 1S/C24H25F3O3/c1-2-3-4-5-6-7-14-29-19-12-13-20-21(28)16-22(30-23(20)15-19)17-8-10-18(11-9-17)24(25,26)27/h8-13,15-16H,2-7,14H2,1H3
InChiKey: BIYYHCBDYXLCHB-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
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0031	0.0438	0.082
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0015	0.0075	0.0124
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0066	0.1218	0.1209
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0075	0.0078
Echinococcus granulosus	transcription factor btf3	0.0014	0.0056	0.0094
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0021	0.0202	0.1184
Loa Loa (eye worm)	glutathione reductase	0.0065	0.1205	0.7386
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0105	0.2094	0.4374
Plasmodium falciparum	thioredoxin reductase	0.0023	0.0247	0.166
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0015	0.0075	0.0039
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0023	0.0247	0.0409
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0023	0.0247	0.0409
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0015	0.0075	0.0065
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0058	0.1035	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0023	0.0247	0.0409
Echinococcus granulosus	transcription factor Dp 1	0.0015	0.0086	0.0143
Giardia lamblia	Kinase, CMGC MAPK	0.0021	0.0202	0.0547
Echinococcus granulosus	mitogen activated protein kinase 3	0.0021	0.0202	0.0336
Leishmania major	trypanothione reductase	0.0065	0.1205	0.2467
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0015	0.0075	0.0078
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0015	0.0075	0.04
Loa Loa (eye worm)	ICD-1 protein	0.0014	0.0056	0.0287
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0027	0.0338	0.2028
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0017	0.0112	0.0632
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0065	0.1205	0.4537
Echinococcus multilocularis	pol protein	0.0455	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0118	0.2393	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0023	0.0247	0.1984
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0084	0.1629	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0066	0.1218	0.1209
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0015	0.0075	0.0078
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0021	0.0202	0.0192
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0021	0.0202	0.0312
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0027	0.0338	0.0605
Trichomonas vaginalis	mercuric reductase, putative	0.0023	0.0247	0.0816
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0023	0.0247	0.166
Plasmodium falciparum	glutathione reductase	0.0065	0.1205	1
Trypanosoma brucei	glucosidase, putative	0.0015	0.0067	0.0023
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0023	0.0247	0.0409
Trichomonas vaginalis	CMGC family protein kinase	0.0021	0.0202	0.0621
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0031	0.0438	0.082
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0023	0.0247	0.0409
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0023	0.0247	0.0409
Echinococcus multilocularis	microtubule associated protein 2	0.0278	0.6005	0.6001
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0023	0.0247	0.0409
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0023	0.0247	0.0744
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0015	0.0075	0.0039
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0118	0.2393	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0118	0.2393	1
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0023	0.0247	0.0409
Loa Loa (eye worm)	thioredoxin reductase	0.0065	0.1205	0.7386
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0027	0.0338	0.1207
Echinococcus multilocularis	transcription factor Dp 1	0.0015	0.0086	0.0076
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0038	0.0592	0.1149
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0118	0.2393	1
Brugia malayi	MAP kinase sur-1	0.0021	0.0202	0.1184
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0027	0.0338	0.2028
Brugia malayi	Pre-SET motif family protein	0.0084	0.1629	1
Trichomonas vaginalis	CMGC family protein kinase	0.0021	0.0202	0.0621
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0027	0.0338	0.0548
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0027	0.0338	0.0605
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0118	0.2393	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0116	0.236	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0017	0.0112	0.0632
Toxoplasma gondii	NADPH-glutathione reductase	0.0023	0.0247	0.1984
Trichomonas vaginalis	alpha-glucosidase, putative	0.0015	0.0067	0.0046
Echinococcus multilocularis	pol protein	0.0455	1	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0066	0.1218	0.7465
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0105	0.2094	0.4374
Echinococcus granulosus	lysosomal alpha glucosidase	0.0066	0.1218	0.2029
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0118	0.2393	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0015	0.0067	0.0046
Echinococcus multilocularis	ubiquitin specific protease 41	0.0015	0.0075	0.0065
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0023	0.0247	0.0409
Onchocerca volvulus		0.0095	0.189	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0023	0.0247	0.1465
Echinococcus granulosus	ubiquitin specific protease 41	0.0015	0.0075	0.0124
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0015	0.0067	0.0046
Trypanosoma cruzi	trypanothione reductase, putative	0.0065	0.1205	0.2467
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0015	0.0075	0.0108
Echinococcus multilocularis	mitogen activated protein kinase	0.0021	0.0202	0.0192
Plasmodium vivax	thioredoxin reductase, putative	0.0065	0.1205	1
Trypanosoma brucei	trypanothione reductase	0.0065	0.1205	0.2467
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0027	0.0338	0.0605
Toxoplasma gondii	thioredoxin reductase	0.0065	0.1205	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0021	0.0202	0.0312
Plasmodium vivax	basic transcription factor 3b, putative	0.0014	0.0056	0.0388
Trichomonas vaginalis	glutathione reductase, putative	0.0023	0.0247	0.0816
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0023	0.0247	0.0409
Plasmodium falciparum	glutathione reductase	0.0023	0.0247	0.166
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0021	0.0202	0.0312
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0015	0.0075	0.0124
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0021	0.0202	0.1603
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0023	0.0247	0.1984
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0021	0.0202	0.0312
Trypanosoma cruzi	trypanothione reductase, putative	0.0023	0.0247	0.0409
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0105	0.2094	0.4374
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0015	0.0067	0.0353
Trichomonas vaginalis	CMGC family protein kinase	0.0021	0.0202	0.0621
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0118	0.2393	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0015	0.0067	0.0023
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0023	0.0247	0.0412
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0065	0.1205	0.1197
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0031	0.0438	0.082
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0015	0.0067	0.0046
Trichomonas vaginalis	alpha-glucosidase, putative	0.0015	0.0067	0.0046
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0027	0.0338	0.0605
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0015	0.0075	0.0065
Mycobacterium ulcerans	hypothetical protein	0.0116	0.236	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0023	0.0247	0.0409
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0023	0.0247	0.0409
Echinococcus granulosus	thioredoxin glutathione reductase	0.0065	0.1205	0.2007
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0015	0.0075	0.0039
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0023	0.0247	0.0409
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0023	0.0247	0.166
Toxoplasma gondii	hypothetical protein	0.0036	0.0541	0.4445
Leishmania major	alpha glucosidase II subunit, putative	0.0015	0.0067	0.0023
Echinococcus multilocularis	transcription factor btf3	0.0014	0.0056	0.0046
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0015	0.0067	0.0046
Onchocerca volvulus		0.0038	0.0595	0.311
Trypanosoma cruzi	hypothetical protein, conserved	0.0015	0.0067	0.0023
Echinococcus granulosus	microtubule associated protein 2	0.0278	0.6005	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0066	0.1218	0.7465
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0015	0.0067	0.0046
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0058	0.1035	0.3731
Toxoplasma gondii	NAC domain-containing protein	0.0014	0.0056	0.0388
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0023	0.0247	0.0409
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0021	0.0202	0.0312
Schistosoma mansoni	alpha-glucosidase	0.0057	0.1012	0.1672
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0021	0.0202	0.0312
Schistosoma mansoni	alpha-glucosidase	0.0057	0.1012	0.1672
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0023	0.0247	0.0409
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0075	0.04
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0023	0.0247	0.0237
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0023	0.0247	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0015	0.0067	0.0046
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0221	0.4714	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0031	0.0438	0.082
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0015	0.0067	0.0057
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0015	0.0075	0.0039
Schistosoma mansoni	alpha glucosidase	0.0015	0.0067	0.0095
Trichomonas vaginalis	CMGC family protein kinase	0.0021	0.0202	0.0621
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0027	0.0338	0.0563
Schistosoma mansoni	serine/threonine protein kinase	0.0021	0.0202	0.032
Plasmodium falciparum	thioredoxin reductase	0.0065	0.1205	1
Brugia malayi	glutathione reductase	0.0065	0.1205	0.7386
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0023	0.0247	0.1984
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0118	0.2393	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0118	0.2393	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0023	0.0247	0.0396
Leishmania major	mitochondrial DNA polymerase beta	0.0221	0.4714	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0015	0.0067	0.0046
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0027	0.0338	0.0329
Giardia lamblia	Fructose-bisphosphate aldolase	0.0118	0.2393	1
Schistosoma mansoni	microtubule-associated protein tau	0.0278	0.6005	1
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0015	0.0075	0.0108
Schistosoma mansoni	hypothetical protein	0.0034	0.0499	0.0815
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0015	0.0075	0.0078
Echinococcus granulosus	mitogen activated protein kinase	0.0021	0.0202	0.0336
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0015	0.0067	0.0353
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0023	0.0247	0.5
Trypanosoma brucei	RNA helicase, putative	0.0034	0.0499	0.095
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0015	0.0067	0.0046
Schistosoma mansoni	hypothetical protein	0.0021	0.0209	0.0331
Trypanosoma brucei	protein kinase, putative	0.0021	0.0202	0.0312
Echinococcus granulosus	histone lysine methyltransferase setb	0.0012	0.001	0.0017
Echinococcus multilocularis	pol protein	0.0455	1	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0015	0.0067	0.0046
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0015	0.0067	0.0479
Trichomonas vaginalis	set domain proteins, putative	0.0095	0.189	0.7847
Brugia malayi	beta-NAC-like protein	0.0014	0.0056	0.0287
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0221	0.4714	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0021	0.0202	0.0312
Treponema pallidum	fructose-bisphosphate aldolase	0.0118	0.2393	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0221	0.4714	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0023	0.0247	0.0409
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0058	0.1035	0.3731
Echinococcus granulosus	neutral alpha glucosidase AB	0.0015	0.0067	0.0112
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0023	0.0247	0.5
Brugia malayi	Thioredoxin reductase	0.0065	0.1205	0.7386
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0118	0.2393	1
Plasmodium vivax	glutathione reductase, putative	0.0065	0.1205	1
Schistosoma mansoni	transcription factor btf3	0.0014	0.0056	0.0077

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4.16 uM	In vitro anti-cancer activity against SGC-7901 cell	ChEMBL.	14505641
IC50 (functional)	= 4.16 uM	In vitro anti-cancer activity against SGC-7901 cell	ChEMBL.	14505641

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	14505641

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.

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

Detailed information for compound 188336