TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.095 | Formula: C13H7Cl2F3O2
H donors: 1 H acceptors: 1 LogP: 5.24 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)C(F)(F)F
InChi: 1S/C13H7Cl2F3O2/c14-8-2-4-12(10(19)6-8)20-11-3-1-7(5-9(11)15)13(16,17)18/h1-6,19H
InChiKey: JNLMLXHVKQIVSC-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

Species	Target name	Source	Bibliographic reference
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	Get druggable targets OG5_130466	All targets in OG5_130466
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium berghei	enoyl-acyl carrier reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Trichomonas vaginalis	hypothetical protein	Get druggable targets OG5_130466	All targets in OG5_130466
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	Get druggable targets OG5_130466	All targets in OG5_130466
Neospora caninum	enoyl-acyl carrier reductase, putative	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium falciparum	enoyl-acyl carrier reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium knowlesi	enoyl-acyl carrier reductase, putative	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium vivax	enoyl-acyl carrier protein reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium yoelii	enoyl-acyl carrier reductase	Get druggable targets OG5_130466	All targets in OG5_130466

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 multilocularis	cysteine protease	0.0073	0.1523	1
Entamoeba histolytica	cysteine protease, putative	0.0038	0.0013	0.0086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.1523	0.1924
Brugia malayi	Cathepsin L-like precursor	0.0049	0.0493	0.324
Entamoeba histolytica	cysteine protease, putative	0.0038	0.0013	0.0086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0038	0.0013	0.0086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.1523	1
Brugia malayi	cathepsin L-like precursor	0.0049	0.0493	0.324
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.1523	1
Onchocerca volvulus		0.0073	0.1523	1
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0223	0.7912	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0073	0.1523	0.1924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.1523	0.1924
Brugia malayi	Cathepsin L-like precursor	0.0073	0.1523	1
Echinococcus granulosus	cathepsin l1	0.0049	0.0493	0.324
Brugia malayi	Cathepsin L-like precursor	0.0049	0.0493	0.324
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0073	0.1523	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0038	0.0013	0.0086
Plasmodium vivax	vivapain-3	0.0038	0.0013	0.0017
Brugia malayi	Papain family cysteine protease containing protein	0.0038	0.0013	0.0086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.1523	0.1924
Plasmodium vivax	vivapain-2	0.0073	0.1523	0.1924
Trypanosoma cruzi	cysteine protease, putative	0.0038	0.0013	0.0086
Brugia malayi	Papain family cysteine protease containing protein	0.0073	0.1523	1
Entamoeba histolytica	cysteine protease, putative	0.0038	0.0013	0.0086
Entamoeba histolytica	cysteine proteinase, putative	0.0073	0.1523	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.1523	1
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0223	0.7912	0.7912
Brugia malayi	Cathepsin L-like precursor	0.0073	0.1523	1
Plasmodium vivax	unspecified product	0.0038	0.0013	0.0017
Trypanosoma cruzi	cysteine proteinase, putative	0.0038	0.0013	0.0086
Toxoplasma gondii	cathepsin CPL	0.0073	0.1523	0.1924
Onchocerca volvulus		0.0073	0.1523	1
Entamoeba histolytica	cysteine protease, putative	0.0038	0.0013	0.0086
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0223	0.7912	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0013	0.0017
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0073	0.1523	1
Entamoeba histolytica	cysteine proteinase, putative	0.0038	0.0013	0.0086
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0073	0.1523	0.1523
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.1523	1
Onchocerca volvulus		0.0073	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0073	0.1523	0.1924
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0049	0.0493	0.324
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0038	0.0013	0.0086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.1523	0.1924
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0493	0.324
Trypanosoma cruzi	cysteine peptidase, putative	0.0038	0.0013	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1523	1
Entamoeba histolytica	cysteine proteinase, putative	0.0038	0.0013	0.0086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.1523	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0049	0.0493	0.324
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0073	0.1523	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0073	0.1523	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0073	0.1523	1
Leishmania major	cathepsin L-like protease	0.0073	0.1523	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0073	0.1523	1
Brugia malayi	Cathepsin L-like precursor	0.0073	0.1523	1
Leishmania major	cysteine peptidase A (CPA)	0.0073	0.1523	1
Leishmania major	cathepsin L-like protease	0.0073	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.1523	0.1924
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0038	0.0013	0.0086
Echinococcus granulosus	cathepsin L	0.0038	0.0013	0.0086
Onchocerca volvulus		0.0073	0.1523	1
Entamoeba histolytica	cysteine proteinase, putative	0.0049	0.0493	0.324
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0073	0.1523	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0038	0.0013	0.0013
Entamoeba histolytica	cysteine proteinase 1, putative	0.0038	0.0013	0.0086
Onchocerca volvulus	Cathepsin L homolog	0.0073	0.1523	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0038	0.0013	0.0086
Leishmania major	cathepsin L-like protease	0.0073	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.1523	0.1924
Onchocerca volvulus	Cathepsin F homolog	0.0073	0.1523	1
Echinococcus granulosus	cysteine protease	0.0038	0.0013	0.0086
Schistosoma mansoni	cathepsin F (C01 family)	0.0049	0.0493	0.324
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.1523	0.1924
Loa Loa (eye worm)	fibroinase	0.0073	0.1523	1
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0223	0.7912	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0038	0.0013	0.0086
Entamoeba histolytica	cysteine protease, putative	0.0038	0.0013	0.0086
Echinococcus multilocularis	cathepsin L cysteine protease	0.0073	0.1523	1
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0223	0.7912	1
Entamoeba histolytica	cysteine protease, putative	0.0073	0.1523	1
Leishmania major	cathepsin L-like protease	0.0073	0.1523	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.1523	0.1924
Onchocerca volvulus	Cathepsin L homolog	0.0073	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.1523	0.1924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.1523	0.1924
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0493	0.324
Loa Loa (eye worm)	cysteine protease	0.0073	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.1523	0.1924
Entamoeba histolytica	cysteine proteinase 2	0.0038	0.0013	0.0086
Brugia malayi	Papain family cysteine protease containing protein	0.0038	0.0013	0.0086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.1523	0.1924
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0493	0.324
Brugia malayi	Cathepsin L-like precursor	0.0073	0.1523	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0073	0.1523	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0073	0.1523	0.1523
Leishmania major	cathepsin L-like protease	0.0073	0.1523	1
Entamoeba histolytica	cysteine protease, putative	0.0038	0.0013	0.0086
Loa Loa (eye worm)	ctsf protein	0.0073	0.1523	1
Onchocerca volvulus		0.0073	0.1523	1
Plasmodium vivax	vivapain-1	0.0038	0.0013	0.0017
Echinococcus multilocularis	cathepsin L	0.0038	0.0013	0.0086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.1523	1
Onchocerca volvulus		0.0073	0.1523	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.1523	0.1924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.1523	0.1924
Echinococcus multilocularis	cysteine protease	0.0073	0.1523	1
Entamoeba histolytica	cysteine protease, putative	0.0038	0.0013	0.0086
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0038	0.0013	0.0086
Schistosoma mansoni	cathepsin F (C01 family)	0.0073	0.1523	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0073	0.1523	1
Entamoeba histolytica	cysteine protease, putative	0.0038	0.0013	0.0086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.1523	0.1924
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.1523	0.1924
Entamoeba histolytica	cysteine proteinase, putative	0.0073	0.1523	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0073	0.1523	1
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0223	0.7912	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.1523	0.1924
Plasmodium vivax	vivapain-2	0.0073	0.1523	0.1924
Leishmania major	cathepsin L-like protease	0.0073	0.1523	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0038	0.0013	0.0086
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0223	0.7912	0.5
Leishmania major	cathepsin L-like protease	0.0073	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0493	0.0624
Trypanosoma cruzi	cruzipain precursor, putative	0.0073	0.1523	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.1523	0.1924
Entamoeba histolytica	cysteine protease, putative	0.0038	0.0013	0.0086
Entamoeba histolytica	cysteine protease, putative	0.0038	0.0013	0.0086
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0073	0.1523	0.1523
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0073	0.1523	1
Brugia malayi	Cathepsin L-like precursor	0.0073	0.1523	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0073	0.1523	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0038	0.0013	0.0086
Entamoeba histolytica	cysteine protease, putative	0.0038	0.0013	0.0086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.1523	0.1924
Echinococcus granulosus	cathepsin l1	0.0073	0.1523	1
Entamoeba histolytica	cysteine protease, putative	0.0038	0.0013	0.0086
Onchocerca volvulus		0.0073	0.1523	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.1523	0.1924
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0223	0.7912	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0073	0.1523	1
Trichomonas vaginalis	hypothetical protein	0.0223	0.7912	1
Entamoeba histolytica	cysteine proteinase, putative	0.0038	0.0013	0.0086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0013	0.0017
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0073	0.1523	0.1924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.1523	0.1924
Leishmania major	cathepsin L-like protease	0.0073	0.1523	1
Brugia malayi	Cathepsin L-like precursor	0.0073	0.1523	1
Entamoeba histolytica	cysteine protease, putative	0.0038	0.0013	0.0086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0049	0.0493	0.0624
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.1523	0.1924

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 30 nM	Inhibition of Toxoplasma gondii enoyl reductase assessed as conversion of trans-2-acyl-ACP to acyl-ACP	ChEMBL.	23453069
INH (ADMET)	> 10 uM	Cytotoxicity against HFF assessed as inhibition of [3H]-thymidine incorporation after 24 hrs by WST-1 assay	ChEMBL.	23453069
Inhibition (binding)	= 95 %	Inhibition of Toxoplasma gondii enoyl reductase assessed as conversion of trans-2-acyl-ACP to acyl-ACP at 1 uM	ChEMBL.	23453069
MIC50 (functional)	= 4 uM	Antiparasitic activity against Toxoplasma gondii type 1 RH expressing YFP infected in HFF assessed as inhibition of [3H]-uracil incorporation after 72 hrs by liquid scintillation counting	ChEMBL.	23453069

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: CHEMBL2347846

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 1755810