TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 578.646 | Formula: C28H33F3N4O4S
H donors: 3 H acceptors: 5 LogP: 2.02 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.CN1CCC(CC1)NCc1ccc(cc1)c1cccc(c1)S(=O)(=O)NCCc1ccccn1
InChi: 1S/C26H32N4O2S.C2HF3O2/c1-30-17-13-25(14-18-30)28-20-21-8-10-22(11-9-21)23-5-4-7-26(19-23)33(31,32)29-16-12-24-6-2-3-15-27-24;3-2(4,5)1(6)7/h2-11,15,19,25,28-29H,12-14,16-18,20H2,1H3;(H,6,7)
InChiKey: HGZDIVSLWAHRIH-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
Trypanosoma cruzi	cruzipain precursor, putative	0.0072	0.0804	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0019	0.0118	0.0192
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0099	0.1146	0.5
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0019	0.0118	0.0192
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0804	1
Onchocerca volvulus		0.0019	0.0118	0.0275
Echinococcus granulosus	sodium and chloride dependent glycine	0.0099	0.1146	0.1855
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0118	0.0398
Plasmodium vivax	vivapain-2	0.0019	0.0118	0.1033
Schistosoma mansoni	cathepsin F (C01 family)	0.0013	0.0038	0.0061
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0804	1
Leishmania major	cathepsin L-like protease	0.0072	0.0804	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0099	0.1146	0.1855
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0118	1
Loa Loa (eye worm)	ctsf protein	0.0019	0.0118	0.0081
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0118	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0013	0.0038	0.3182
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0491	0.6175	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0118	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0118	0.0398
Onchocerca volvulus		0.0099	0.1146	0.3773
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0099	0.1146	0.3852
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0099	0.1146	0.104
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0099	0.1146	0.104
Plasmodium vivax	vivapain-2	0.0019	0.0118	0.1033
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0099	0.1146	0.1855
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0118	1
Loa Loa (eye worm)	hypothetical protein	0.0242	0.2975	0.2948
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0804	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0242	0.2975	0.4817
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0099	0.1146	0.1855
Toxoplasma gondii	hypothetical protein	0.0099	0.1146	0.104
Echinococcus granulosus	sodium and chloride dependent glycine	0.0099	0.1146	0.1855
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0118	1
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0242	0.2975	0.2948
Loa Loa (eye worm)	serotonin transporter b	0.0242	0.2975	0.2948
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1146	0.1112
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0804	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0013	0.0038	0.3182
Loa Loa (eye worm)	hypothetical protein	0.0789	1	1
Plasmodium falciparum	amino acid transporter, putative	0.0099	0.1146	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0804	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0099	0.1146	0.104
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0118	0.0398
Brugia malayi	cathepsin L-like precursor	0.0013	0.0038	0.0127
Onchocerca volvulus	Cathepsin L homolog	0.0019	0.0118	0.0275
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0242	0.2975	1
Loa Loa (eye worm)	hypothetical protein	0.0242	0.2975	0.2948
Loa Loa (eye worm)	hypothetical protein	0.0491	0.6175	0.6161
Schistosoma mansoni	sodium/chloride dependent transporter	0.0099	0.1146	0.1855
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0118	1
Onchocerca volvulus		0.0019	0.0118	0.0275
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0099	0.1146	0.1855
Plasmodium falciparum	transporter, putative	0.0099	0.1146	1
Entamoeba histolytica	cysteine proteinase, putative	0.0013	0.0038	0.3182
Brugia malayi	Cathepsin L-like precursor	0.0013	0.0038	0.0127
Entamoeba histolytica	cysteine protease, putative	0.0019	0.0118	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0118	0.0398
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0118	1
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.0118	1
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0789	1	1
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0099	0.1146	0.1855
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0491	0.6175	1
Toxoplasma gondii	hypothetical protein	0.0789	1	1
Treponema pallidum	sodium- and chloride- dependent transporter	0.0242	0.2975	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0019	0.0118	0.1033
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0491	0.6175	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0118	1
Echinococcus granulosus	cathepsin l1	0.0019	0.0118	0.0192
Echinococcus multilocularis	cathepsin L cysteine protease	0.0019	0.0118	0.0192
Toxoplasma gondii	hypothetical protein	0.0099	0.1146	0.104
Onchocerca volvulus	Cathepsin L homolog	0.0019	0.0118	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1146	0.1112
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0491	0.6175	1
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0099	0.1146	0.1855
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0099	0.1146	0.1855
Loa Loa (eye worm)	hypothetical protein	0.0789	1	1
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0099	0.1146	0.1112
Onchocerca volvulus		0.0242	0.2975	1
Onchocerca volvulus		0.0019	0.0118	0.0275
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0099	0.1146	0.1855
Trypanosoma cruzi	major cysteine proteinase, putative	0.0057	0.0605	0.7525
Onchocerca volvulus		0.0099	0.1146	0.3773
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0013	0.0038	0.0127
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0118	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0118	1
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0099	0.1146	0.1112
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0019	0.0118	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0804	1
Onchocerca volvulus		0.0019	0.0118	0.0275
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0118	0.0398
Onchocerca volvulus		0.0019	0.0118	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0242	0.2975	0.2948
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0099	0.1146	0.1855
Plasmodium vivax	amine transporter, putative	0.0099	0.1146	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0118	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0099	0.1146	0.3852
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0019	0.0118	0.0081
Echinococcus granulosus	serotonin transporter	0.0242	0.2975	0.4817
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0019	0.0118	0.0192
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	0.0804	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	0.0804	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0019	0.0118	0.1033
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0099	0.1146	0.1855
Onchocerca volvulus		0.0019	0.0118	0.0275
Loa Loa (eye worm)	norepinephrine transporter	0.0242	0.2975	0.2948
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0019	0.0118	0.1033
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0118	1
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.0118	1
Loa Loa (eye worm)	hypothetical protein	0.0491	0.6175	0.6161
Brugia malayi	Papain family cysteine protease containing protein	0.0019	0.0118	0.0398
Loa Loa (eye worm)	fibroinase	0.0019	0.0118	0.0081
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.0118	0.0192
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0099	0.1146	0.1855
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0804	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0118	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0066	0.0723	0.8997
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0099	0.1146	0.1855
Trypanosoma cruzi	cysteine peptidase, putative	0.0019	0.0118	0.1472
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0118	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1146	0.1112
Onchocerca volvulus	Cathepsin F homolog	0.0019	0.0118	0.0275
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0118	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0118	1
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0099	0.1146	0.1855
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0804	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0019	0.0118	0.0192
Brugia malayi	Cathepsin L-like precursor	0.0013	0.0038	0.0127
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0118	1
Leishmania major	cathepsin L-like protease	0.0072	0.0804	1
Echinococcus multilocularis	cysteine protease	0.0019	0.0118	0.0192
Brugia malayi	hypothetical protein	0.0099	0.1146	0.3852
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0118	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0019	0.0118	0.0192
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0491	0.6175	1
Echinococcus multilocularis	serotonin transporter	0.0242	0.2975	0.4817
Onchocerca volvulus		0.0019	0.0118	0.0275
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0099	0.1146	0.3852
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0804	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1146	0.1112
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0118	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0019	0.0118	0.0081
Plasmodium vivax	hypothetical protein, conserved	0.0099	0.1146	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0118	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	0.0804	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0804	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0118	1
Onchocerca volvulus		0.0099	0.1146	0.3773
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0099	0.1146	0.1855
Loa Loa (eye worm)	cysteine protease	0.0019	0.0118	0.0081
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.0118	0.0192
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0099	0.1146	0.3852
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0242	0.2975	0.4817
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0118	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1146	0.1112
Echinococcus granulosus	cathepsin l1	0.0013	0.0038	0.0061
Echinococcus multilocularis	cysteine protease	0.0019	0.0118	0.0192
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	0.0804	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0019	0.0118	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0118	0.0081
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0118	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0118	0.0398
Leishmania major	cathepsin L-like protease	0.0072	0.0804	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= -0.63 %	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)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 0 %	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)	= 0.27 %	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)	= 1.83 %	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)	= 42 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 84 %	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)	= 1.96	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -8 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= -1 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 42 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 84 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.99304 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: CHEMBL529355
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 593679