TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 299.339 | Formula: C18H18FNO2
H donors: 1 H acceptors: 3 LogP: 4.14 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCCC/C=C(/c1ccc(cc1)F)\c1cccnc1
InChi: 1S/C18H18FNO2/c19-16-10-8-14(9-11-16)17(15-5-4-12-20-13-15)6-2-1-3-7-18(21)22/h4-6,8-13H,1-3,7H2,(H,21,22)/b17-6-
InChiKey: LLZFQJVYUKYVCB-FMQZQXMHSA-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
Homo sapiens	thromboxane A synthase 1 (platelet)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	cytochrome P450, putative	thromboxane A synthase 1 (platelet)	534 aa	498 aa	21.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable oxidoreductase	0.0036	0.0285	0.1054
Mycobacterium ulcerans	quinone oxidoreductase	0.0036	0.0285	0.1054
Mycobacterium ulcerans	quinone reductase Qor	0.0036	0.0285	0.1054
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0036	0.0285	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0036	0.0285	0.1054
Brugia malayi	Pre-SET motif family protein	0.0202	0.2382	0.8789
Leishmania major	NADP-dependent alcohol dehydrogenase, putative	0.0036	0.0285	1
Entamoeba histolytica	NADP-dependent alcohol dehydrogenase	0.0036	0.0285	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0137	0.1563	0.1563
Entamoeba histolytica	NADP-dependent alcohol dehydrogenase, putative	0.0036	0.0285	1
Wolbachia endosymbiont of Brugia malayi	NADPH:quinone reductase	0.0036	0.0285	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0036	0.0285	0.1054
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0082	0.087	0.2937
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0101	0.1108	0.4089
Mycobacterium ulcerans	dehydrogenase	0.0036	0.0285	0.1054
Giardia lamblia	NADPH oxidoreductase, putative	0.0082	0.087	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.087	0.2937
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0122	0.0451
Mycobacterium tuberculosis	Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase)	0.0228	0.271	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0202	0.0744
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0036	0.0285	0.0723
Mycobacterium ulcerans	zinc-dependent alcohol dehydrogenase	0.0228	0.271	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0202	0.0744
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0036	0.0285	0.1054
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0036	0.0285	0.1054
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0082	0.087	0.2937
Mycobacterium ulcerans	zinc-containing alcohol dehydrogenase NAD-dependent AdhB	0.0228	0.271	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1108	0.4089
Mycobacterium tuberculosis	Probable alcohol dehydrogenase AdhA	0.0036	0.0285	0.1054
Echinococcus granulosus	GPCR family 2	0.0032	0.0239	0.1175
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0036	0.0285	0.1054
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0285	0.1054
Trypanosoma cruzi	nuclear receptor binding factor, putative	0.0036	0.0285	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0202	0.0744
Leishmania major	quinone oxidoreductase, putative	0.0036	0.0285	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0137	0.1563	0.1563
Mycobacterium ulcerans	NADP-dependent alcohol dehydrogenase AdhC	0.0036	0.0285	0.1054
Echinococcus multilocularis	geminin	0.0175	0.2034	0.2034
Mycobacterium ulcerans	short-chain dehydrogenase	0.0036	0.0285	0.1054
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0036	0.0285	0.1054
Leishmania major	zinc binding dehydrogenase-like protein	0.0036	0.0285	1
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.087	0.2937
Giardia lamblia	NADPH oxidoreductase, putative	0.0082	0.087	0.5
Schistosoma mansoni	hypothetical protein	0.0032	0.0239	0.0882
Mycobacterium leprae	Probable S-nitrosomycothiol reductase MscR	0.0228	0.271	1
Echinococcus granulosus	geminin	0.0175	0.2034	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0137	0.1563	0.5767
Echinococcus multilocularis	mitochondrial trans 2 enoyl coenzyme A reductase	0.0036	0.0285	0.0285
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0036	0.0285	0.0723
Mycobacterium ulcerans	Zn-dependent alcohol dehydrogenase, AdhX	0.0036	0.0285	0.1054
Mycobacterium ulcerans	oxidoreductase	0.0036	0.0285	0.1054
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0285	0.1054
Schistosoma mansoni	hypothetical protein	0.0032	0.0239	0.0882
Trypanosoma cruzi	oxidoreductase, putative	0.0023	0.0122	0.4279
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0239	0.1175
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.1563	0.5767
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0188	0.0926
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0202	0.0202
Mycobacterium tuberculosis	Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB	0.0193	0.2261	0.8344
Loa Loa (eye worm)	alcohol dehydrogenase class III	0.0228	0.271	1
Mycobacterium ulcerans	zinc-containing alcohol dehydrogenase NAD dependent AdhB	0.0228	0.271	1
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.087	0.2937
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0202	0.0744
Plasmodium vivax	SET domain protein, putative	0.0029	0.0202	0.5
Entamoeba histolytica	NADP-dependent alcohol dehydrogenase, putative	0.0036	0.0285	1
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.087	0.2937
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0036	0.0285	1
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0036	0.0285	0.1054
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.087	0.2937
Giardia lamblia	NADPH oxidoreductase, putative	0.0082	0.087	0.5
Brugia malayi	Pre-SET motif family protein	0.0029	0.0202	0.0744
Onchocerca volvulus		0.023	0.2733	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.1563	0.5767
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0101	0.1108	0.4089
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0036	0.0285	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0239	0.0882
Mycobacterium ulcerans	NADPH quinone oxidoreductase FadB4	0.0036	0.0285	0.1054
Onchocerca volvulus		0.0029	0.0202	0.0305
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.087	0.2937
Trypanosoma cruzi	oxidoreductase, putative	0.0036	0.0285	1
Loa Loa (eye worm)	acyl carrier protein	0.0023	0.0122	0.0451
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0239	0.0882
Schistosoma mansoni	zinc binding dehydrogenase	0.0036	0.0285	0.1054
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.087	0.2937
Mycobacterium tuberculosis	Probable quinone reductase Qor (NADPH:quinone reductase) (zeta-crystallin homolog protein)	0.0036	0.0285	0.1054
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0202	0.0992
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0706	0.2605
Schistosoma mansoni	hypothetical protein	0.0032	0.0239	0.0882
Trypanosoma cruzi	NADP-dependent alcohol hydrogenase, putative	0.0036	0.0285	1
Schistosoma mansoni	hypothetical protein	0.0069	0.0706	0.2605
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.087	0.2937
Mycobacterium ulcerans	NADP-dependent alcohol dehydrogenase Adh	0.0036	0.0285	0.1054
Schistosoma mansoni	hypothetical protein	0.0175	0.2034	0.7508
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.2382	0.8789
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0202	0.0744
Mycobacterium ulcerans	oxidoreductase FadB5	0.0036	0.0285	0.1054
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.087	0.2937
Mycobacterium ulcerans	polyketide synthase	0.0036	0.0285	0.1054
Mycobacterium tuberculosis	S-nitrosomycothiol reductase MscR	0.0036	0.0285	0.1054
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.1563	0.5767
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0137	0.1563	0.7681
Trypanosoma brucei	oxidoreductase, putative	0.0036	0.0285	1
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.087	0.2937
Leishmania major	oxidoreductase-like protein	0.0036	0.0285	1
Leishmania major	zinc-binding dehydrogenase-like protein	0.0023	0.0122	0.4279
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0137	0.1563	0.5767
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.0706	0.2605
Trichomonas vaginalis	set domain proteins, putative	0.023	0.2733	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0202	0.0744
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.087	0.2937
Mycobacterium ulcerans	zinc-dependent alcohol dehydrogenase AdhE2	0.0228	0.271	1
Trypanosoma cruzi	oxidoreductase, putative	0.0036	0.0285	1
Mycobacterium ulcerans	zinc-type alcohol dehydrogenase AdhD	0.0228	0.271	1
Toxoplasma gondii	type I fatty acid synthase, putative	0.0036	0.0285	0.1054
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.087	0.2937
Onchocerca volvulus		0.0036	0.0285	0.0625
Trypanosoma brucei	oxidoreductase, putative	0.0036	0.0285	1
Mycobacterium tuberculosis	Possible quinone oxidoreductase (NADPH:quinone oxidoreductase) (zeta-crystallin)	0.0036	0.0285	0.1054
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0285	0.1054
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0239	0.0882
Leishmania major	oxidoreductase, putative	0.0036	0.0285	1
Mycobacterium ulcerans	NADP-dependent oxidoreductase	0.0023	0.0122	0.0451
Toxoplasma gondii	quinone oxidoreductase, putative	0.0036	0.0285	0.1054
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0036	0.0285	0.1054
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0036	0.0285	0.0723
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0239	0.0882
Mycobacterium ulcerans	oxidoreductase	0.0023	0.0122	0.0451
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0202	0.0202
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0239	0.1175
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0023	0.0122	0.0451
Mycobacterium tuberculosis	Probable alcohol dehydrogenase Adh	0.0036	0.0285	0.1054
Mycobacterium tuberculosis	Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1	0.0193	0.2261	0.8344
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0137	0.1563	0.7681
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0239	0.0239
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.087	0.2937
Toxoplasma gondii	Zn-containing alcohol dehydrogenase	0.0228	0.271	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0239	0.0239
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0239	0.0239
Mycobacterium tuberculosis	Probable NADP-dependent alcohol dehydrogenase AdhC	0.0036	0.0285	0.1054
Trypanosoma brucei	Trans-2-enoyl-ACP reductase 2, putative	0.0023	0.0122	0.4279
Leishmania major	d-xylulose reductase, putative	0.0036	0.0285	1
Mycobacterium tuberculosis	Possible dehydrogenase	0.0036	0.0285	0.1054
Mycobacterium tuberculosis	Possible oxidoreductase FadB5	0.0036	0.0285	0.1054
Mycobacterium ulcerans	quinone oxidoreductase	0.0036	0.0285	0.1054
Mycobacterium tuberculosis	Probable NADPH quinone oxidoreductase FadB4 (NADPH:quinone reductase) (zeta-crystallin)	0.0036	0.0285	0.1054
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0239	0.0882
Trichomonas vaginalis	conserved hypothetical protein	0.0062	0.0612	0.1959
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0023	0.0122	0.0451
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0036	0.0285	0.1054
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0082	0.087	0.2937
Mycobacterium tuberculosis	Possible dehydrogenase	0.0036	0.0285	0.1054
Schistosoma mansoni	alcohol dehydrogenase	0.0228	0.271	1
Leishmania major	nuclear receptor binding factor-like protein	0.0023	0.0122	0.4279
Echinococcus granulosus	mitochondrial trans 2 enoyl coenzyme A reductase	0.0036	0.0285	0.1403
Brugia malayi	Alcohol dehydrogenase class III	0.0228	0.271	1
Schistosoma mansoni	hypothetical protein	0.0175	0.2034	0.7508
Trypanosoma cruzi	nuclear receptor binding factor, putative	0.0036	0.0285	1
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0036	0.0285	0.1054
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0101	0.1108	0.4089
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0036	0.0285	0.1054
Onchocerca volvulus	Putative alcohol dehydrogenase	0.0228	0.271	0.991

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.000000083 M	Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes	ChEMBL.	4038746
IC50 (binding)	= 0.000000083 M	Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes	ChEMBL.	4038746

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.

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

Detailed information for compound 164262