TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.499 | Formula: C19H18F2N4OS2
H donors: 2 H acceptors: 3 LogP: 3.16 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: S=C(NCc1ccccc1)SCC(c1ccc(cc1F)F)(Cn1cncn1)O
InChi: 1S/C19H18F2N4OS2/c20-15-6-7-16(17(21)8-15)19(26,10-25-13-22-12-24-25)11-28-18(27)23-9-14-4-2-1-3-5-14/h1-8,12-13,26H,9-11H2,(H,23,27)
InChiKey: JEVYWOYFXKLDES-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
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.2886	0.9584
Echinococcus multilocularis	musashi	0.0032	0.5369	0.5369
Loa Loa (eye worm)	hypothetical protein	0.0028	0.4495	0.4495
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.3011	0.5
Brugia malayi	hypothetical protein	0.0041	0.7466	0.7466
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.2626	0.5844
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.4495	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0028	0.4495	0.602
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.4495	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.2886	0.2886
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.3011	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.2009	0.2009
Loa Loa (eye worm)	hypothetical protein	0.0021	0.2886	0.2886
Echinococcus multilocularis	lamin dm0	0.0032	0.5369	0.5369
Mycobacterium ulcerans	hypothetical protein	0.0028	0.4495	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.4495	0.4495
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.3011	0.3011
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.3011	1
Schistosoma mansoni	ap endonuclease	0.0021	0.3011	0.3011
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.4495	1
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0015	0.1625	0.1625
Entamoeba histolytica	hypothetical protein	0.0041	0.7466	1
Onchocerca volvulus		0.0028	0.4495	0.8371
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.5369	0.5369
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.4495	1
Schistosoma mansoni	hypothetical protein	0.0041	0.7466	0.7466
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.4495	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0015	0.1625	0.1625
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.4495	0.4495
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.3011	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.4495	0.602
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.2626	0.5844
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.2886	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.4495	0.4495
Schistosoma mansoni	ap endonuclease	0.0021	0.3011	0.3011
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.3011	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.2009	0.2009
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.3011	0.5
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.3011	0.4033
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.3011	1
Entamoeba histolytica	hypothetical protein	0.0041	0.7466	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.7466	0.7466
Loa Loa (eye worm)	hypothetical protein	0.0028	0.4495	0.4495
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0021	0.2886	0.6421
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.2886	0.9584
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.3011	0.3011
Loa Loa (eye worm)	hypothetical protein	0.0032	0.5369	0.5369
Echinococcus multilocularis	lamin	0.0032	0.5369	0.5369
Schistosoma mansoni	lamin	0.0032	0.5369	0.5369
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.2626	0.5844
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.4495	1
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.4495	0.4495
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.4495	0.602
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.3011	0.67
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.3011	0.67
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.2886	0.6421
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.3011	0.3011
Toxoplasma gondii	exonuclease III APE	0.0021	0.3011	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.5237	0.5237
Loa Loa (eye worm)	hypothetical protein	0.0021	0.2886	0.2886
Echinococcus granulosus	lamin dm0	0.0032	0.5369	0.5369
Entamoeba histolytica	hypothetical protein	0.0041	0.7466	1
Onchocerca volvulus		0.0032	0.5369	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.4495	1
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.5369	0.5369
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.4495	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.4495	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.1625	0.1625
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.4495	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.2886	0.2886
Onchocerca volvulus		0.0032	0.5369	1
Brugia malayi	intermediate filament protein	0.0032	0.5369	0.5369
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.4495	1
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.3011	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.1492	0.1492
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.3011	0.3011
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.2626	0.5844
Loa Loa (eye worm)	hypothetical protein	0.0015	0.1492	0.1492
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.4495	1
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.7466	0.7466
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.4495	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0021	0.3011	0.67
Schistosoma mansoni	intermediate filament proteins	0.0032	0.5369	0.5369
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.3011	1
Entamoeba histolytica	hypothetical protein	0.0041	0.7466	1
Schistosoma mansoni	lamin	0.0032	0.5369	0.5369
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.7466	0.7466
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.3011	0.5
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.4495	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.5369	0.5369
Echinococcus granulosus	intermediate filament protein	0.0032	0.5369	0.5369
Echinococcus granulosus	lamin	0.0032	0.5369	0.5369
Loa Loa (eye worm)	hypothetical protein	0.0021	0.2886	0.2886

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC80 (functional)	= 0.5 ug ml-1	Antifungal activity against Candida albicans SC5314 after 24 hrs by micro-broth dilution method	ChEMBL.	24487187
MIC80 (functional)	= 16 ug ml-1	Antifungal activity against Cryptococcus neoformans after 72 hrs by micro-broth dilution method	ChEMBL.	24487187

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: CHEMBL3113044

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1833444