TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 565.987 | Formula: C28H28ClF4N3O3
H donors: 2 H acceptors: 3 LogP: 3.61 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.Fc1ccc(cc1)CN1CCCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(cc1)Cl
InChi: 1S/C26H27ClFN3O.C2HF3O2/c27-23-8-12-25(13-9-23)29-26(32)22-6-2-20(3-7-22)18-30-14-1-15-31(17-16-30)19-21-4-10-24(28)11-5-21;3-2(4,5)1(6)7/h2-13H,1,14-19H2,(H,29,32);(H,6,7)
InChiKey: VMTZWIJYIKXAGG-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
Echinococcus granulosus	GPCR family 2	0.0063	0.1321	0.1359
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0488	0.078
Brugia malayi	beta-lactamase family protein	0.0035	0.0488	0.0488
Entamoeba histolytica	hypothetical protein	0.0036	0.0512	0.0638
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.8027	1
Echinococcus multilocularis	dna polymerase eta	0.0044	0.0749	0.0771
Entamoeba histolytica	hypothetical protein	0.0036	0.0512	0.0638
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0512	0.0527
Entamoeba histolytica	hypothetical protein	0.0036	0.0512	0.0638
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0488	0.1348
Echinococcus multilocularis	GPCR, family 2	0.0063	0.1321	0.1359
Echinococcus multilocularis	potassium voltage gated channel subfamily KQT	0.005	0.0937	0.0964
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0488	0.0608
Trypanosoma cruzi	DNA polymerase eta, putative	0.0031	0.0353	0.4713
Loa Loa (eye worm)	voltage-gated potassium channel	0.0109	0.2738	0.2738
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0488	0.078
Trichomonas vaginalis	esterase, putative	0.0035	0.0488	0.0608
Echinococcus granulosus	tar DNA binding protein	0.0065	0.1382	0.1422
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0031	0.0353	0.7232
Leishmania major	DNA polymerase eta, putative	0.0044	0.0749	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	0.3165	0.3165
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0488	0.0488
Trypanosoma cruzi	DNA polymerase eta, putative	0.0044	0.0749	1
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.1382	0.1422
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.8027	1
Schistosoma mansoni	hypothetical protein	0.0063	0.1321	0.1359
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0488	0.0488
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0488	0.1348
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0488	0.1348
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.1382	0.1382
Brugia malayi	Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog	0.0111	0.2795	0.2795
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0488	0.6517
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0198	0.5435	0.5435
Brugia malayi	beta-lactamase	0.0035	0.0488	0.0488
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0063	0.1321	0.1359
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0488	0.0502
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	0.3165	0.3165
Mycobacterium ulcerans	lipase LipD	0.0035	0.0488	0.1348
Entamoeba histolytica	hypothetical protein	0.0036	0.0512	0.0638
Brugia malayi	latrophilin 2 splice variant baaae	0.0135	0.3531	0.3531
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0488	0.078
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.8027	1
Brugia malayi	hypothetical protein	0.0036	0.0512	0.0512
Echinococcus multilocularis	potassium voltage gated channel subfamily KQT	0.0111	0.2795	0.2876
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0488	0.0608
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0488	0.078
Onchocerca volvulus		0.0035	0.0488	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0488	0.0488
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0488	0.078
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0488	0.0488
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1382	0.1422
Schistosoma mansoni	hypothetical protein	0.0339	0.9718	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.8027	1
Schistosoma mansoni	hypothetical protein	0.0135	0.3531	0.3633
Schistosoma mansoni	hypothetical protein	0.0036	0.0512	0.0527
Toxoplasma gondii	ABC1 family protein	0.0035	0.0488	1
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0488	0.6517
Brugia malayi	RNA binding protein	0.0065	0.1382	0.1382
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0488	0.0488
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0512	0.0527
Echinococcus granulosus	potassium voltage gated channel subfamily KQT	0.005	0.0937	0.0964
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.1321	0.1321
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0198	0.5435	0.5435
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.1382	0.1382
Schistosoma mansoni	hypothetical protein	0.0063	0.1321	0.1359
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0488	0.0488
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0283	0.8027	1
Loa Loa (eye worm)	hypothetical protein	0.0348	1	1
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0488	0.0488
Echinococcus granulosus	potassium channel KvQLT family member kqt 1	0.0111	0.2795	0.2876
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0063	0.1321	0.1359
Loa Loa (eye worm)	hypothetical protein	0.005	0.0937	0.0937
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0488	0.0502
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0488	0.078
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.8027	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0488	0.0608
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0488	0.0608
Brugia malayi	beta-lactamase family protein	0.0035	0.0488	0.0488
Loa Loa (eye worm)	RNA binding protein	0.0065	0.1382	0.1382
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0488	0.078
Brugia malayi	Latrophilin receptor protein 2	0.0063	0.1321	0.1321
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.8027	1
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.1382	0.1382
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0488	0.0502
Loa Loa (eye worm)	hypothetical protein	0.005	0.0937	0.0937
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0488	0.0502
Brugia malayi	TAR-binding protein	0.0065	0.1382	0.1382
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0488	0.0608
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0213	0.5886	0.6057
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0283	0.8027	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0138	0.3623	0.5784
Echinococcus multilocularis	geminin	0.0339	0.9718	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0138	0.3623	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0283	0.8027	1
Echinococcus granulosus	dna polymerase eta	0.0044	0.0749	0.0771
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0749	0.0749
Treponema pallidum	fructose-bisphosphate aldolase	0.0283	0.8027	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0488	0.078
Brugia malayi	ImpB/MucB/SamB family protein	0.0044	0.0749	0.0749
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0488	0.078
Onchocerca volvulus		0.0035	0.0488	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0213	0.5886	0.6057
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0	0.5
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0488	0.1348
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0138	0.3623	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.8027	1
Leishmania major	hypothetical protein, conserved	0.0035	0.0488	0.6517
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0063	0.1321	0.1321
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.6264	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0488	0.0488
Brugia malayi	MH2 domain containing protein	0.0123	0.3165	0.3165
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0488	0.6517
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0512	0.0527
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.005	0.0937	0.0937
Onchocerca volvulus		0.0035	0.0488	0.5
Trypanosoma brucei	DNA polymerase eta, putative	0.0044	0.0749	1
Schistosoma mansoni	hypothetical protein	0.0063	0.1321	0.1359
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1382	0.1422
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1382	0.1422
Leishmania major	DNA polymerase eta, putative	0.0031	0.0353	0.4713
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0488	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0488	0.078
Schistosoma mansoni	voltage-gated potassium channel KCNQ	0.0111	0.2795	0.2876
Schistosoma mansoni	hypothetical protein	0.0063	0.1321	0.1359
Schistosoma mansoni	hypothetical protein	0.0339	0.9718	1
Echinococcus granulosus	geminin	0.0339	0.9718	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1382	0.1422
Loa Loa (eye worm)	hypothetical protein	0.0135	0.3531	0.3531
Schistosoma mansoni	DNA polymerase eta	0.0044	0.0749	0.0771
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0488	0.0488
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0063	0.1321	0.1321
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0283	0.8027	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1382	0.1422

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0.03 %	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)	= 1.23 %	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)	= 5.91 %	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)	= 6 %	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: 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)	= 48 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 91 %	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)	= 10.85	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 6 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 8 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 48 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 91 %	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)	= 0.96631 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: CHEMBL547824
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 598642