TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 483.843 | Formula: C22H18ClF4N3O3
H donors: 2 H acceptors: 4 LogP: 5.12 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(F)(F)F.Clc1ccc2c(c1)nccc2N1CCC(C1)NC(=O)c1ccccc1F
InChi: 1S/C20H17ClFN3O.C2HF3O2/c21-13-5-6-16-18(11-13)23-9-7-19(16)25-10-8-14(12-25)24-20(26)15-3-1-2-4-17(15)22;3-2(4,5)1(6)7/h1-7,9,11,14H,8,10,12H2,(H,24,26);(H,6,7)
InChiKey: URMQIRUIBNABKI-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
Onchocerca volvulus		0.0034	0.0494	0.0289
Entamoeba histolytica	hypothetical protein	0.0038	0.0593	0.5
Loa Loa (eye worm)	beta-lactamase	0.007	0.1322	0.2561
Plasmodium vivax	SET domain protein, putative	0.0034	0.0494	0.3671
Mycobacterium tuberculosis	Probable oxidoreductase	0.0096	0.1918	0.1908
Echinococcus multilocularis	lamin	0.0027	0.0332	0.1135
Schistosoma mansoni	thyroid hormone receptor	0.0137	0.2841	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.005	0.0847	0.2955
Brugia malayi	latrophilin 2 splice variant baaae	0.0107	0.2165	0.4177
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0034	0.0494	0.1699
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.005	0.0847	0.1619
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0494	0.1699
Echinococcus granulosus	tar DNA binding protein	0.0134	0.279	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0013	0.0014	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0494	0.0957
Loa Loa (eye worm)	hypothetical protein	0.007	0.1322	0.2561
Trypanosoma brucei	trypanothione reductase	0.0038	0.0582	0.4345
Onchocerca volvulus		0.007	0.1322	0.1773
Mycobacterium tuberculosis	Conserved protein	0.007	0.1322	0.1311
Plasmodium vivax	hypothetical protein, conserved	0.007	0.1322	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0097	0.1942	0.6948
Trichomonas vaginalis	D-aminoacylase, putative	0.007	0.1322	0.2217
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.007	0.1322	0.1311
Leishmania major	hypothetical protein, conserved	0.007	0.1322	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.1322	0.2561
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0593	0.2051
Brugia malayi	hypothetical protein	0.0038	0.0593	0.1126
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.007	0.1322	1
Echinococcus multilocularis	GPCR, family 2	0.005	0.0847	0.2955
Trichomonas vaginalis	penicillin-binding protein, putative	0.007	0.1322	0.2217
Brugia malayi	Latrophilin receptor protein 2	0.005	0.0847	0.1619
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.007	0.1322	0.2561
Loa Loa (eye worm)	hypothetical protein	0.007	0.1322	0.2561
Loa Loa (eye worm)	RNA binding protein	0.0134	0.279	0.5403
Trichomonas vaginalis	penicillin-binding protein, putative	0.007	0.1322	0.2217
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0321	0.0622
Plasmodium vivax	glutathione reductase, putative	0.0038	0.0582	0.4345
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0097	0.1942	0.3761
Loa Loa (eye worm)	hypothetical protein	0.007	0.1322	0.2561
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.2458	0.4761
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0013	0.0014	0.0008
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.1942	0.6822
Schistosoma mansoni	hypothetical protein	0.005	0.0847	0.2949
Echinococcus granulosus	lamin	0.0027	0.0332	0.1155
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0593	0.2094
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0097	0.1942	0.6948
Brugia malayi	RNA recognition motif domain containing protein	0.0134	0.279	0.5391
Onchocerca volvulus		0.0271	0.5917	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.007	0.1322	0.4634
Brugia malayi	MH2 domain containing protein	0.012	0.2458	0.4747
Entamoeba histolytica	hypothetical protein	0.0038	0.0593	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0097	0.1942	0.3745
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.005	0.0847	0.2955
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.007	0.1322	0.1311
Loa Loa (eye worm)	thioredoxin reductase	0.0038	0.0582	0.1127
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.005	0.0847	0.3009
Echinococcus granulosus	lamin dm0	0.0027	0.0332	0.1155
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.007	0.1322	0.4629
Trypanosoma cruzi	hypothetical protein, conserved	0.007	0.1322	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0087	0.1697	0.1686
Plasmodium falciparum	thioredoxin reductase	0.0038	0.0582	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0847	0.1641
Echinococcus granulosus	thioredoxin glutathione reductase	0.0039	0.0594	0.2096
Schistosoma mansoni	lamin	0.0027	0.0332	0.1128
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0013	0.0014	0.5
Echinococcus multilocularis	lamin dm0	0.0027	0.0332	0.1135
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0013	0.0014	0.0008
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0494	0.1699
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0593	0.2057
Trypanosoma cruzi	hypothetical protein, conserved	0.007	0.1322	1
Loa Loa (eye worm)	hypothetical protein	0.0107	0.2165	0.4193
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0034	0.0494	0.1706
Trichomonas vaginalis	D-aminoacylase, putative	0.007	0.1322	0.2217
Brugia malayi	beta-lactamase family protein	0.007	0.1322	0.2541
Loa Loa (eye worm)	hypothetical protein	0.0157	0.33	0.6391
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0126	0.2608	0.9345
Trichomonas vaginalis	esterase, putative	0.007	0.1322	0.2217
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0038	0.0582	0.0569
Mycobacterium tuberculosis	Probable reductase	0.0087	0.1697	0.1686
Echinococcus granulosus	beta LACTamase domain containing family member	0.007	0.1322	0.4718
Toxoplasma gondii	thioredoxin reductase	0.0038	0.0582	0.4345
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.279	0.9821
Schistosoma mansoni	thyroid hormone receptor	0.0137	0.2841	1
Leishmania major	trypanothione reductase	0.0038	0.0582	0.4345
Brugia malayi	TAR-binding protein	0.0134	0.279	0.5391
Brugia malayi	Pre-SET motif family protein	0.0238	0.5164	1
Brugia malayi	intermediate filament protein	0.0027	0.0332	0.0619
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0126	0.2608	0.9178
Plasmodium falciparum	glutathione reductase	0.0038	0.0582	1
Brugia malayi	Thioredoxin reductase	0.0038	0.0582	0.1104
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0013	0.0014	0.5
Schistosoma mansoni	hypothetical protein	0.005	0.0847	0.2949
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0087	0.1697	0.1686
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0097	0.1942	0.6824
Brugia malayi	beta-lactamase	0.007	0.1322	0.2541
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0087	0.1697	0.1686
Loa Loa (eye worm)	TAR-binding protein	0.0134	0.279	0.5403
Brugia malayi	beta-lactamase family protein	0.007	0.1322	0.2541
Mycobacterium tuberculosis	Conserved protein	0.007	0.1322	0.1311
Echinococcus granulosus	GPCR family 2	0.005	0.0847	0.3009
Entamoeba histolytica	hypothetical protein	0.0038	0.0593	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.007	0.1322	0.2541
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.279	0.9821
Echinococcus multilocularis	tar DNA binding protein	0.0134	0.279	0.9821
Trypanosoma brucei	hypothetical protein, conserved	0.007	0.1322	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0034	0.0494	0.1706
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0332	0.0619
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0134	0.279	0.5403
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0332	0.0644
Loa Loa (eye worm)	hypothetical protein	0.007	0.1322	0.2561
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0157	0.33	0.6391
Echinococcus multilocularis	musashi	0.0027	0.0332	0.1135
Loa Loa (eye worm)	hypothetical protein	0.007	0.1322	0.2561
Brugia malayi	RNA binding protein	0.0134	0.279	0.5391
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0494	0.1699
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0332	0.0644
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.1942	0.6822
Mycobacterium tuberculosis	Probable lipase LipE	0.007	0.1322	0.1311
Mycobacterium tuberculosis	Probable esterase LipL	0.007	0.1322	0.1311
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0157	0.33	0.6382
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0034	0.0494	0.3671
Brugia malayi	glutathione reductase	0.0038	0.0582	0.1104
Trichomonas vaginalis	set domain proteins, putative	0.0271	0.5917	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0044	0.006
Mycobacterium ulcerans	lipase LipD	0.007	0.1322	1
Mycobacterium tuberculosis	Conserved protein	0.007	0.1322	0.1311
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0494	0.1737
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0087	0.1697	0.6285
Schistosoma mansoni	hypothetical protein	0.0038	0.0593	0.2051
Loa Loa (eye worm)	latrophilin receptor protein 2	0.005	0.0847	0.1641
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.279	0.9821
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0097	0.1942	0.6824
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0044	0.0086
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0087	0.1697	0.1686
Loa Loa (eye worm)	glutathione reductase	0.0038	0.0582	0.1127
Mycobacterium ulcerans	beta-lactamase	0.007	0.1322	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.007	0.1322	0.4629
Schistosoma mansoni	hypothetical protein	0.0107	0.2165	0.761
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0157	0.33	0.6382
Trichomonas vaginalis	D-aminoacylase, putative	0.007	0.1322	0.2217
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0033	0.0465	0.1633
Brugia malayi	Pre-SET motif family protein	0.0034	0.0494	0.0933
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0096	0.1918	1
Plasmodium vivax	thioredoxin reductase, putative	0.0038	0.0582	0.4345
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0332	0.0644
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0039	0.0594	0.2059
Toxoplasma gondii	ABC1 family protein	0.007	0.1322	1
Schistosoma mansoni	hypothetical protein	0.005	0.0847	0.2949
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0011	0.0022
Mycobacterium tuberculosis	Probable dehydrogenase	0.0087	0.1697	0.1686
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0096	0.1918	0.1908
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.279	0.9821
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.1942	0.6822
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0238	0.5164	1
Mycobacterium tuberculosis	Probable hydrolase	0.007	0.1322	0.1311
Schistosoma mansoni	hypothetical protein	0.0126	0.2608	0.9178
Trypanosoma cruzi	trypanothione reductase, putative	0.0038	0.0582	0.4345
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0013	0.0014	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.2458	0.4761
Echinococcus granulosus	intermediate filament protein	0.0027	0.0332	0.1155
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.005	0.0847	0.3009
Mycobacterium tuberculosis	Probable lipase LipD	0.007	0.1322	0.1311
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0332	0.1128
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0137	0.2841	1
Schistosoma mansoni	hypothetical protein	0.005	0.0847	0.2949
Onchocerca volvulus		0.007	0.1322	0.1773
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.279	0.9821
Treponema pallidum	NADH oxidase	0.0013	0.0014	0.5
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0096	0.1918	0.1908
Onchocerca volvulus		0.007	0.1322	0.1773
Mycobacterium ulcerans	hypothetical protein	0.007	0.1322	1
Mycobacterium ulcerans	esterase/lipase LipP	0.007	0.1322	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.007	0.1322	0.1311
Entamoeba histolytica	hypothetical protein	0.0038	0.0593	0.5
Schistosoma mansoni	lamin	0.0027	0.0332	0.1128

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 1.93 %	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)	= 2.22 %	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)	= 2.72 %	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)	= 4 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 8 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 71 %	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)	= 0	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 4 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 8 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 71 %	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)	= 6.01	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.971 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: CHEMBL548015
Search by GSK

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 603558