TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 479.28 | Formula: C19H19Cl2F3N4O3
H donors: 4 H acceptors: 3 LogP: 1.83 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(F)(F)F.O=C(Nc1ccccc1N1CCNCC1)Nc1ccc(c(c1)Cl)Cl
InChi: 1S/C17H18Cl2N4O.C2HF3O2/c18-13-6-5-12(11-14(13)19)21-17(24)22-15-3-1-2-4-16(15)23-9-7-20-8-10-23;3-2(4,5)1(6)7/h1-6,11,20H,7-10H2,(H2,21,22,24);(H,6,7)
InChiKey: LOIRETFXEJNJAY-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
Leishmania major	trypanothione reductase	0.0046	0.2225	0.6402
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1876	0.1897
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0062	0.3444	0.3445
Toxoplasma gondii	thioredoxin reductase	0.0046	0.2225	0.6402
Plasmodium vivax	glutathione reductase, putative	0.0046	0.2225	1
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0366	0.0313
Echinococcus multilocularis	muscleblind protein	0.0145	0.9894	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2109	0.2065
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.2225	0.2205
Trichomonas vaginalis	aldo-keto reductase, putative	0.0062	0.3444	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.3985	0.4028
Giardia lamblia	Aldose reductase	0.0062	0.3444	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0044	0.2062	0.2633
Trichomonas vaginalis	aldo/keto reductase, putative	0.0062	0.3444	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.2225	0.2205
Plasmodium falciparum	glutathione reductase	0.0046	0.2225	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0062	0.3444	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0046	0.2225	0.2846
Loa Loa (eye worm)	glutathione reductase	0.0046	0.2225	0.2249
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0018	0.0055	0.0056
Brugia malayi	Bromodomain containing protein	0.0037	0.155	0.1519
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.1372	0.1339
Loa Loa (eye worm)	hypothetical protein	0.004	0.1733	0.1752
Loa Loa (eye worm)	oxidoreductase	0.0062	0.3444	0.3481
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0062	0.3444	0.3445
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0062	0.3444	0.3445
Trypanosoma brucei	prostaglandin f synthase	0.0062	0.3444	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0062	0.3444	0.3445
Trichomonas vaginalis	aldo-keto reductase, putative	0.0062	0.3444	1
Echinococcus granulosus	aldo keto reductase	0.0062	0.3444	0.3445
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.2225	0.6402
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0062	0.3444	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0062	0.3444	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0105	0.6775	0.8814
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0058	0.3157	0.3153
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0062	0.3444	0.3445
Echinococcus multilocularis	aldo keto reductase	0.0062	0.3444	0.3445
Onchocerca volvulus		0.0062	0.3444	1
Echinococcus granulosus	aldehyde reductase	0.0044	0.2062	0.204
Loa Loa (eye worm)	hypothetical protein	0.0145	0.9894	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0062	0.3444	0.3445
Brugia malayi	Thioredoxin reductase	0.0046	0.2225	0.2205
Echinococcus granulosus	muscleblind protein	0.0145	0.9894	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0062	0.3444	1
Brugia malayi	Bromodomain containing protein	0.0073	0.4307	0.4321
Trichomonas vaginalis	aldo-keto reductase, putative	0.0062	0.3444	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0105	0.6775	0.8814
Trichomonas vaginalis	aldo-keto reductase, putative	0.0062	0.3444	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.2109	0.2088
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0062	0.3444	0.3445
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0062	0.3444	0.3445
Mycobacterium ulcerans	oxidoreductase	0.0062	0.3444	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0062	0.3444	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3444	0.3481
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2109	0.2065
Echinococcus multilocularis	aldehyde reductase	0.0044	0.2062	0.204
Echinococcus granulosus	zinc finger protein	0.0019	0.0143	0.009
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.2109	0.2088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.2109	0.2088
Entamoeba histolytica	aldose reductase, putative	0.0062	0.3444	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0062	0.3444	0.3445
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0062	0.3444	0.3445
Trypanosoma brucei	trypanothione reductase	0.0046	0.2225	0.6402
Trichomonas vaginalis	aldo/keto reductase, putative	0.0062	0.3444	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0062	0.3444	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0062	0.3444	1
Entamoeba histolytica	aldose reductase, putative	0.0062	0.3444	1
Mycobacterium tuberculosis	Probable reductase	0.0105	0.6775	0.8814
Plasmodium falciparum	thioredoxin reductase	0.0046	0.2225	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0062	0.3444	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0105	0.6775	0.8814
Mycobacterium tuberculosis	Probable oxidoreductase	0.0062	0.3444	0.4445
Onchocerca volvulus		0.0062	0.3444	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0062	0.3444	0.4445
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.9894	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0062	0.3444	0.3445
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0366	0.0316
Schistosoma mansoni	aldo-keto reductase	0.0062	0.3444	0.3408
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.2109	0.2088
Trichomonas vaginalis	aldo-keto reductase, putative	0.0062	0.3444	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0366	0.0316
Trichomonas vaginalis	aldo-keto reductase, putative	0.0062	0.3444	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0062	0.3444	0.3445
Trypanosoma cruzi	aldo-keto reductase	0.0062	0.3444	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0062	0.3444	0.3445
Echinococcus multilocularis	aldo keto reductase	0.0062	0.3444	0.3445
Onchocerca volvulus		0.0062	0.3444	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0058	0.3157	0.3153
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.2109	0.2088
Schistosoma mansoni	pol-related	0.0062	0.3444	0.3408
Echinococcus granulosus	aldo keto reductase	0.0062	0.3444	0.3445
Schistosoma mansoni	zinc finger protein	0.0019	0.0143	0.0089
Brugia malayi	PHD-finger family protein	0.0024	0.0544	0.0497
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.2225	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0062	0.3444	1
Echinococcus multilocularis	aldo keto reductase	0.0062	0.3444	0.3445
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.2109	0.2132
Loa Loa (eye worm)	oxidoreductase	0.0062	0.3444	0.3481
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0062	0.3444	0.3445
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0117	0.7679	1
Onchocerca volvulus		0.0062	0.3444	1
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0223	0.0225
Echinococcus multilocularis	aldo keto reductase	0.0062	0.3444	0.3445
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0062	0.3444	0.3445
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0062	0.3444	0.3445
Leishmania major	prostaglandin f synthase, putative	0.0062	0.3444	1
Schistosoma mansoni	aldo-keto reductase	0.0062	0.3444	0.3408
Loa Loa (eye worm)	oxidoreductase	0.0062	0.3444	0.3481
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0062	0.3444	0.3445
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0062	0.3444	0.3445
Trypanosoma cruzi	aldo/keto reductase, putative	0.0062	0.3444	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0117	0.7679	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0062	0.3444	0.3445
Brugia malayi	Muscleblind-like protein	0.0145	0.9894	1
Brugia malayi	glutathione reductase	0.0046	0.2225	0.2205
Trichomonas vaginalis	aldo-keto reductase, putative	0.0062	0.3444	1
Leishmania major	aldo-keto reductase-like protein	0.0062	0.3444	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.2109	0.2065
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0105	0.6775	0.8814
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1555	0.1572
Entamoeba histolytica	aldose reductase, putative	0.0062	0.3444	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0062	0.3444	1
Loa Loa (eye worm)	oxidoreductase	0.0062	0.3444	0.3481
Toxoplasma gondii	aldose reductase, putative	0.0062	0.3444	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0117	0.7679	1
Giardia lamblia	Aldose reductase	0.0062	0.3444	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0062	0.3444	1
Onchocerca volvulus		0.0062	0.3444	1
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.2225	0.2249
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0062	0.3444	0.3445
Schistosoma mansoni	hypothetical protein	0.002	0.0223	0.0169
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0062	0.3444	0.3445
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0062	0.3444	0.3445
Echinococcus multilocularis	zinc finger protein	0.0019	0.0143	0.009
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.1372	0.1339
Echinococcus granulosus	aldo keto reductase	0.0062	0.3444	0.3445
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0105	0.6775	0.8814
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0105	0.6775	0.8814
Schistosoma mansoni	bromodomain containing protein	0.0062	0.3426	0.339
Echinococcus granulosus	hypothetical protein	0.0062	0.3444	0.3445
Onchocerca volvulus		0.0062	0.3444	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0062	0.3444	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0117	0.7679	1
Loa Loa (eye worm)	hypothetical protein	0.0145	0.9894	1
Loa Loa (eye worm)	oxidoreductase	0.0062	0.3444	0.3481
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0062	0.3444	0.3445
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0062	0.3444	0.3445

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0.02 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 0.2 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 1 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 1.04 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 17 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 22 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 100 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 15	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 1 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 17 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 22 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 101 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.15	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.70873 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL588412
Search by GSK

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 597319