TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 416.196 | Formula: C19H11Cl2F4NO
H donors: 1 H acceptors: 2 LogP: 5.39 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(c(c1)F)C(c1cncc(c1)Cl)(c1ccc(cc1)C(F)(F)F)O
InChi: 1S/C19H11Cl2F4NO/c20-14-5-6-16(17(22)8-14)18(27,13-7-15(21)10-26-9-13)11-1-3-12(4-2-11)19(23,24)25/h1-10,27H
InChiKey: FBTAEUCQSCHWAL-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
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.3323	0.3323
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0064	1	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.2133	0.2311
Echinococcus granulosus	intermediate filament protein	0.003	0.3969	0.3969
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.3323	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.3323	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.3323	0.3598
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.7694	0.8332
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.3323	0.3323
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.3323	0.3323
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0008	0	0.5
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0	0.5
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0008	0	0.5
Echinococcus multilocularis	lamin dm0	0.003	0.3969	0.3969
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0064	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.3323	0.3323
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.002	0.2133	0.2133
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0064	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.7694	0.7694
Brugia malayi	cytoplasmic intermediate filament protein	0.0016	0.1485	0.1485
Echinococcus granulosus	lamin	0.003	0.3969	0.3969
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.2133	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.2133	0.2311
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0	0.5
Echinococcus granulosus	lamin dm0	0.003	0.3969	0.3969
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0064	1	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.3323	0.3598
Loa Loa (eye worm)	hypothetical protein	0.002	0.2133	0.2311
Loa Loa (eye worm)	hypothetical protein	0.0015	0.1201	0.1301
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.7694	0.7694
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0	0.5
Brugia malayi	intermediate filament protein	0.003	0.3969	0.3969
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.3323	1
Schistosoma mansoni	intermediate filament proteins	0.003	0.3969	0.3969
Loa Loa (eye worm)	hypothetical protein	0.0014	0.1103	0.1195
Onchocerca volvulus		0.003	0.3969	1
Onchocerca volvulus		0.0012	0.0766	0.193
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.7694	0.7694
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.3323	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.2133	0.2311
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.006	0.9234	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.1942	0.1942
Onchocerca volvulus		0.0027	0.3323	0.8371
Onchocerca volvulus		0.003	0.3969	1
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.1485	0.1608
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.3969	0.4298
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0	0.5
Schistosoma mansoni	lamin	0.003	0.3969	0.3969
Schistosoma mansoni	lamin	0.003	0.3969	0.3969
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.3323	0.3323
Loa Loa (eye worm)	hypothetical protein	0.0027	0.3323	0.3598
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.1942	0.1942
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.3323	0.3323
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.3323	0.3323
Toxoplasma gondii	propionate-CoA ligase	0.0008	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.7694	0.7694
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.3323	0.3323
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.7694	0.7694
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.3323	0.3323
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.2133	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.7694	0.7694
Loa Loa (eye worm)	intermediate filament protein	0.003	0.3969	0.4298
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0064	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.3969	0.4298
Echinococcus multilocularis	lamin	0.003	0.3969	0.3969
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.3323	0.3323
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.3969	0.3969
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.3323	0.3323
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.2133	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.3323	0.3323
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.1942	0.1942
Echinococcus multilocularis	musashi	0.003	0.3969	0.3969
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.7694	0.7694
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.3323	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.2133	0.2311
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0015	0.1201	0.1201
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0008	0	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.1942	0.1942
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.7694	0.7694
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.3323	0.3323
Loa Loa (eye worm)	hypothetical protein	0.0014	0.1103	0.1195
Loa Loa (eye worm)	hypothetical protein	0.003	0.3871	0.4192
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.3323	0.3323
Mycobacterium ulcerans	hypothetical protein	0.0027	0.3323	0.3323
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0015	0.1201	0.1201
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0008	0	0.5
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.2133	0.2133
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.3323	0.3323
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	1	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 1 uM	DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro.	ChEMBL.	No reference
IC90 (functional)	> 1 uM	DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro.	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma cruzi	ChEMBL23

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: CHEMBL1862971

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1053199