TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 426.453 | Formula: C20H21F3N2O3S
H donors: 0 H acceptors: 2 LogP: 4.45 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(C)ccc1S(=O)(=O)N1CCCCC(=N1)c1ccc(cc1)C(F)(F)F
InChi: 1S/C20H21F3N2O3S/c1-14-6-11-19(18(13-14)28-2)29(26,27)25-12-4-3-5-17(24-25)15-7-9-16(10-8-15)20(21,22)23/h6-11,13H,3-5,12H2,1-2H3
InChiKey: DYSOBMMBHXSQBN-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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.019	0.2295	0.7246
Toxoplasma gondii	PHD-finger domain-containing protein	0.0031	0.0044	0.0243
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.019	0.2295	0.2261
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1117	0.3528
Schistosoma mansoni	hypothetical protein	0.0049	0.0305	0.0262
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0157	0.1828	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0102	0.1044	0.1004
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0157	0.1828	0.1792
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.019	0.2295	0.2261
Loa Loa (eye worm)	hypothetical protein	0.0251	0.3167	1
Loa Loa (eye worm)	PHD-finger family protein	0.0031	0.0044	0.014
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0053	0.0352	0.0888
Schistosoma mansoni	hypothetical protein	0.0107	0.1117	0.1078
Schistosoma mansoni	survival motor neuron protein	0.0051	0.0332	0.0289
Plasmodium falciparum	phd finger protein, putative	0.0031	0.0044	0.0243
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0156	0.1817	0.5738
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0043	0.0218	0.055
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0157	0.1828	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0358	0.1131
Brugia malayi	jmjC domain containing protein	0.0102	0.1044	0.3295
Echinococcus multilocularis	survival motor neuron protein 1	0.0251	0.3167	0.3137
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0156	0.1817	0.5738
Toxoplasma gondii	hypothetical protein	0.0054	0.0371	0.203
Mycobacterium ulcerans	hypothetical protein	0.0162	0.19	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.0332	0.1047
Brugia malayi	Latrophilin receptor protein 2	0.0049	0.0305	0.0963
Entamoeba histolytica	hypothetical protein	0.0224	0.2772	0.5
Giardia lamblia	PHD finger protein 15	0.0031	0.0044	0.5
Schistosoma mansoni	microtubule-associated protein tau	0.0734	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.1244	0.3928
Echinococcus multilocularis	geminin	0.0688	0.9358	0.9356
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0156	0.1817	0.5738
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0043	0.0218	0.055
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0049	0.0305	0.0963
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0146	0.1667	0.4208
Brugia malayi	hypothetical protein	0.0249	0.3132	0.989
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0308	0.3963	1
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0157	0.1828	0.5
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0102	0.1044	0.1004
Schistosoma mansoni	hypothetical protein	0.0049	0.0305	0.0262
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0103	0.1062	0.4744
Echinococcus granulosus	jumonji domain containing protein	0.0043	0.0216	0.0173
Loa Loa (eye worm)	jmjC domain-containing protein	0.0038	0.0137	0.0432
Loa Loa (eye worm)	jmjC domain-containing protein	0.0064	0.0512	0.1616
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0224	0.2772	0.274
Echinococcus multilocularis	jumonji domain containing protein	0.0043	0.0216	0.0173
Toxoplasma gondii	hypothetical protein	0.005	0.0308	0.1685
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.019	0.2295	0.2261
Entamoeba histolytica	hypothetical protein	0.0224	0.2772	0.5
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0146	0.1667	0.4208
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0049	0.0305	0.0262
Schistosoma mansoni	hypothetical protein	0.0049	0.0305	0.0262
Entamoeba histolytica	hypothetical protein	0.0224	0.2772	0.5
Loa Loa (eye worm)	hypothetical protein	0.0157	0.1828	0.5772
Schistosoma mansoni	jumonji domain containing protein	0.0081	0.0748	0.0707
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0043	0.0218	0.055
Plasmodium vivax	hypothetical protein, conserved	0.0031	0.0044	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0044	0.014
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0157	0.1828	0.5
Loa Loa (eye worm)	hypothetical protein	0.0249	0.3132	0.989
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0157	0.1828	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0049	0.0305	0.0262
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0308	0.3963	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0157	0.1828	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0157	0.1828	0.1792
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.1244	0.3928
Echinococcus granulosus	geminin	0.0688	0.9358	0.9356
Schistosoma mansoni	hypothetical protein	0.0224	0.2772	0.274
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0224	0.2772	0.274
Onchocerca volvulus	Huntingtin homolog	0.0249	0.3132	1
Echinococcus granulosus	survival motor neuron protein 1	0.0251	0.3167	0.3137
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0103	0.1062	0.1022
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0049	0.0305	0.0963
Brugia malayi	latrophilin 2 splice variant baaae	0.0107	0.1117	0.3528
Entamoeba histolytica	hypothetical protein	0.0224	0.2772	0.5
Echinococcus multilocularis	GPCR, family 2	0.0049	0.0305	0.0262
Leishmania major	mitochondrial DNA polymerase beta	0.0308	0.3963	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0054	0.0371	0.203
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0157	0.1828	0.1792
Brugia malayi	MH2 domain containing protein	0.0116	0.1244	0.3928
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0305	0.0963
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.019	0.2295	0.2261
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1817	0.5738
Echinococcus multilocularis	lysine specific demethylase 5A	0.0038	0.0137	0.0093
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0308	0.3963	1
Schistosoma mansoni	hypothetical protein	0.0051	0.0332	0.0289
Onchocerca volvulus	Huntingtin homolog	0.0249	0.3132	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.019	0.2295	0.2261
Onchocerca volvulus		0.0051	0.0332	0.0931
Brugia malayi	jmjC domain containing protein	0.0038	0.0137	0.0432
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.0137	0.0093
Brugia malayi	PHD-finger family protein	0.0031	0.0044	0.014
Schistosoma mansoni	hypothetical protein	0.0688	0.9358	0.9356
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.019	0.2295	0.7246
Echinococcus granulosus	peptidase Clp S14 family	0.0103	0.1062	0.1022
Schistosoma mansoni	transcription factor LCR-F1	0.0224	0.2772	0.274
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0157	0.1828	0.5
Brugia malayi	Probable ClpP-like protease	0.0157	0.1828	0.5772
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0043	0.0218	0.055
Loa Loa (eye worm)	hypothetical protein	0.0249	0.3132	0.989
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0157	0.1828	1
Echinococcus granulosus	GPCR family 2	0.0049	0.0305	0.0262
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.0137	0.0093
Echinococcus granulosus	lysine specific demethylase 5A	0.0038	0.0137	0.0093
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0049	0.0305	0.0262
Brugia malayi	Bromodomain containing protein	0.0031	0.0044	0.014
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0157	0.1828	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.019	0.2295	0.2261
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0049	0.0305	0.0262
Schistosoma mansoni	hypothetical protein	0.0049	0.0305	0.0262
Toxoplasma gondii	PHD-finger domain-containing protein	0.0031	0.0044	0.0243
Schistosoma mansoni	hypothetical protein	0.0688	0.9358	0.9356
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0146	0.1667	0.4208
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0162	0.19	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.019	0.2295	0.2261
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0054	0.0371	0.203
Brugia malayi	hypothetical protein	0.0224	0.2772	0.8751
Brugia malayi	hypothetical protein	0.0251	0.3167	1
Echinococcus multilocularis	microtubule associated protein 2	0.0734	1	1

Activities

Activity type	Activity value	Assay description	Source	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)	= 10.27 %	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)	= 10.82 %	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)	= 11.18 %	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)	= 16 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 89 %	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)	= 92 %	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)	= 0.73	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)	= 16 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 89 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 92 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.11	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.77471 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: CHEMBL529938
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 599410