TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 445.459 | Formula: C18H22F3N5O3S
H donors: 2 H acceptors: 5 LogP: -1.21 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(F)(F)F.O=C(C1CC1)NCc1cnc2n1CCN(C2C)Cc1nccs1
InChi: 1S/C16H21N5OS.C2HF3O2/c1-11-15-18-8-13(9-19-16(22)12-2-3-12)21(15)6-5-20(11)10-14-17-4-7-23-14;3-2(4,5)1(6)7/h4,7-8,11-12H,2-3,5-6,9-10H2,1H3,(H,19,22);(H,6,7)
InChiKey: XLPSQGXSPORESW-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
Echinococcus granulosus	lamin dm0	0.0031	0.0075	0.0053
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.014	0.0634	0.0614
Treponema pallidum	fructose-bisphosphate aldolase	0.1365	0.6953	1
Loa Loa (eye worm)	sugar transporter	0.0021	0.0022	0.009
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0136	0.0615	0.178
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0136	0.0615	0.0594
Brugia malayi	major facilitator superfamily protein	0.0021	0.0022	0.009
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0075	0.0311
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0667	0.3353	1
Onchocerca volvulus		0.0031	0.0075	0.0195
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0041	0.0128	0.0017
Brugia malayi	POT family protein	0.0094	0.04	0.1669
Echinococcus multilocularis	transcription factor Dp 1	0.0024	0.0038	0.0016
Loa Loa (eye worm)	major facilitator superfamily transporter	0.0021	0.0022	0.009
Echinococcus granulosus	intermediate filament protein	0.0031	0.0075	0.0053
Brugia malayi	Sugar transporter family protein	0.0021	0.0022	0.009
Loa Loa (eye worm)	sugar transporter	0.0021	0.0022	0.009
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0136	0.0615	0.178
Schistosoma mansoni	microtubule-associated protein tau	0.1956	1	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0041	0.0128	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0022	0.009
Trichomonas vaginalis	glutaminase, putative	0.0248	0.1193	0.169
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0069	0.027	0.0249
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0167	0.0777	0.3245
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0066	0.0257	0.0236
Brugia malayi	intermediate filament protein	0.0031	0.0075	0.0311
Brugia malayi	hypothetical protein	0.0021	0.0022	0.009
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0069	0.027	0.0249
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0041	0.0128	0.0107
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0041	0.0128	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0136	0.0615	0.178
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0167	0.0777	0.2269
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.1365	0.6953	1
Brugia malayi	hypothetical protein	0.0021	0.0022	0.009
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0039	0.0117	0.0285
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.1365	0.6953	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0022	0.009
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0136	0.0615	0.0594
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0039	0.0117	0.1601
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0022	0.009
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.1365	0.6953	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0041	0.0128	0.1407
Brugia malayi	follicle stimulating hormone receptor	0.0143	0.0649	0.271
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0041	0.0128	0.0107
Echinococcus granulosus	geminin	0.0196	0.0923	0.0903
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.1365	0.6953	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0136	0.0615	0.0594
Brugia malayi	Major Facilitator Superfamily protein	0.0021	0.0022	0.009
Echinococcus multilocularis	L aminoadipate semialdehyde	0.014	0.0634	0.0614
Brugia malayi	Pre-SET motif family protein	0.0069	0.027	0.1127
Onchocerca volvulus		0.0069	0.027	0.0914
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0075	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0022	0.009
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0039	0.0117	0.3825
Leishmania major	phosphopantetheinyl transferase-like protein	0.0039	0.0117	0.1257
Echinococcus multilocularis	lamin dm0	0.0031	0.0075	0.0053
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0069	0.027	0.4187
Schistosoma mansoni	hypothetical protein	0.0196	0.0923	0.0903
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0075	0.0053
Onchocerca volvulus		0.0031	0.0075	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0022	0.009
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0039	0.0117	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0041	0.0128	0.0534
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.1365	0.6953	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0022	0.009
Echinococcus multilocularis	geminin	0.0196	0.0923	0.0903
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0039	0.0117	0.1601
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0022	0.009
Loa Loa (eye worm)	POT family protein	0.0094	0.04	0.1669
Giardia lamblia	Fructose-bisphosphate aldolase	0.1365	0.6953	1
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0167	0.0777	0.0757
Echinococcus granulosus	Solute carrier family 22 5	0.1868	0.9546	0.9545
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.014	0.0634	0.2648
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0167	0.0777	0.2269
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0069	0.027	0.0249
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0075	0.0311
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0075	0.0311
Brugia malayi	Pre-SET motif family protein	0.0481	0.2395	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0022	0.009
Echinococcus multilocularis	musashi	0.0031	0.0075	0.0053
Brugia malayi	glutaminase DH11.1	0.0248	0.1193	0.498
Schistosoma mansoni	aldehyde dehydrogenase	0.0136	0.0615	0.0594
Brugia malayi	Sugar transporter family protein	0.0021	0.0022	0.009
Trichomonas vaginalis	set domain proteins, putative	0.0548	0.2738	0.3919
Echinococcus granulosus	lamin	0.0031	0.0075	0.0053
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0167	0.0777	0.0757
Mycobacterium ulcerans	glutaminase	0.0248	0.1193	0.3516
Brugia malayi	Sugar transporter family protein	0.0021	0.0022	0.009
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0143	0.0649	0.271
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.1365	0.6953	1
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0039	0.0117	0.0285
Echinococcus granulosus	L aminoadipate semialdehyde	0.014	0.0634	0.0614
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.1365	0.6953	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.1365	0.6953	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.0634	0.2648
Echinococcus multilocularis	microtubule associated protein 2	0.1956	1	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0041	0.0128	0.0534
Brugia malayi	Major Facilitator Superfamily protein	0.0021	0.0022	0.009
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.1365	0.6953	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0022	0.009
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0022	0.009
Brugia malayi	hypothetical protein	0.0021	0.0022	0.009
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0136	0.0615	0.7847
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0022	0.009
Brugia malayi	major facilitator superfamily protein	0.0021	0.0022	0.009
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0167	0.0777	0.2269
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0072	0.0299
Schistosoma mansoni	lamin	0.0031	0.0075	0.0053
Loa Loa (eye worm)	major facilitator superfamily transporter	0.0021	0.0022	0.009
Schistosoma mansoni	glutaminase	0.0248	0.1193	0.1174
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0041	0.0128	1
Onchocerca volvulus		0.014	0.0634	0.2255
Schistosoma mansoni	lamin	0.0031	0.0075	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0022	0.009
Schistosoma mansoni	hypothetical protein	0.0196	0.0923	0.0903
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0039	0.0117	0.0285
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0136	0.0615	0.178
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0667	0.3353	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.1365	0.6953	1
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0117	0.8929
Toxoplasma gondii	aldehyde dehydrogenase	0.0136	0.0615	1
Onchocerca volvulus		0.0548	0.2738	1
Echinococcus multilocularis	lamin	0.0031	0.0075	0.0053
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0167	0.0777	0.0757
Brugia malayi	Major Facilitator Superfamily protein	0.0021	0.0022	0.009
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0039	0.0117	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.027	0.1127
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0022	0.009
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0167	0.0777	1
Echinococcus granulosus	transcription factor Dp 1	0.0024	0.0038	0.0016
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0667	0.3353	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0041	0.0128	0.0107
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0069	0.027	0.0249
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0039	0.0117	0.5
Plasmodium vivax	SET domain protein, putative	0.0069	0.027	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0481	0.2395	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0022	0.009
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0069	0.027	0.0249
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0156	0.0719	0.3003
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0022	0.009
Loa Loa (eye worm)	glutaminase 2	0.0248	0.1193	0.498
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0069	0.027	0.0249
Loa Loa (eye worm)	glutaminase	0.0248	0.1193	0.498
Echinococcus granulosus	histone lysine methyltransferase setb	0.0069	0.027	0.0249

Activities

No activities found for this compound.

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: CHEMBL3499928

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 2078193