TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 593.393 | Formula: C25H29Cl4N3O3S
H donors: 2 H acceptors: 3 LogP: 6.46 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=C(/C=C/c1ccc(c(c1)Cl)Cl)NCCCCCN1CCC(CC1)NS(=O)(=O)c1cc(Cl)cc(c1)Cl
InChi: 1S/C25H29Cl4N3O3S/c26-19-15-20(27)17-22(16-19)36(34,35)31-21-8-12-32(13-9-21)11-3-1-2-10-30-25(33)7-5-18-4-6-23(28)24(29)14-18/h4-7,14-17,21,31H,1-3,8-13H2,(H,30,33)/b7-5+
InChiKey: MIPHERPUAFQKEK-FNORWQNLSA-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		0.0048	0.0724	0.0872
Echinococcus granulosus	geminin	0.0165	0.4551	0.4496
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.1185	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0345	0.0561
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0345	0.0265
Schistosoma mansoni	hypothetical protein	0.0165	0.4551	0.5105
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0213	0.6137	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.2246	0.2453
Brugia malayi	beta-lactamase family protein	0.0037	0.0345	0.0561
Entamoeba histolytica	glycogen phosphorylase, putative	0.0119	0.3047	0.2728
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0146	0.3938	1
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0119	0.3047	0.2967
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.1185	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.2246	0.2453
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.1185	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0047	0.0672	0.1096
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0345	0.2909
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0138	0.0027
Trypanosoma cruzi	major cysteine proteinase, putative	0.0049	0.0746	0.6293
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0119	0.3047	0.4196
Schistosoma mansoni	jumonji domain containing protein	0.0078	0.1686	0.1808
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.0724	0.0701
Echinococcus granulosus	PHD finger protein rhinoceros	0.003	0.0114	0.0014
Schistosoma mansoni	glycogen phosphorylase	0.0051	0.0825	0.0818
Plasmodium vivax	hypothetical protein, conserved	0.003	0.0114	0.331
Loa Loa (eye worm)	hypothetical protein	0.003	0.0114	0.0186
Toxoplasma gondii	ABC1 family protein	0.0037	0.0345	1
Schistosoma mansoni	P2X receptor subunit	0.0294	0.8806	1
Echinococcus multilocularis	glycogen phosphorylase	0.0119	0.3047	0.2967
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0047	0.0672	0.0578
Schistosoma mansoni	glycogen phosphorylase	0.0119	0.3047	0.3374
Brugia malayi	latrophilin 2 splice variant baaae	0.0101	0.2459	0.4007
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0345	0.0561
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0345	0.2909
Giardia lamblia	Glycogen phosphorylase	0.0119	0.3047	0.3312
Echinococcus multilocularis	p2X purinoceptor 4	0.0294	0.8806	0.8792
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.1185	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.3999	0.6516
Schistosoma mansoni	hypothetical protein	0.0047	0.0672	0.0643
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0095	0.2246	0.3659
Schistosoma mansoni	hypothetical protein	0.0165	0.4551	0.5105
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.2246	0.2167
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.032	0.0238
Echinococcus multilocularis	tumor protein p63	0.033	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.1185	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.1185	1
Trichomonas vaginalis	set domain proteins, putative	0.0242	0.7104	0.7838
Giardia lamblia	Fructose-bisphosphate aldolase	0.0299	0.8969	1
Echinococcus multilocularis	p2X purinoceptor 4	0.0294	0.8806	0.8792
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0345	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0146	0.3938	1
Onchocerca volvulus		0.0037	0.0345	0.033
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0051	0.0825	0.0736
Brugia malayi	jmjC domain containing protein	0.0036	0.032	0.0522
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0235	0.6874	1
Schistosoma mansoni	glycogen phosphorylase	0.0119	0.3047	0.3374
Echinococcus multilocularis	jumonji domain containing protein	0.0042	0.0498	0.0389
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0047	0.0672	0.0565
Echinococcus granulosus	p2X purinoceptor 4	0.0294	0.8806	0.8793
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.032	0.0238
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0114	0.331
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.8969	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0345	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0345	0.0561
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.8969	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.032	0.0222
Loa Loa (eye worm)	jmjC domain-containing protein	0.0062	0.1159	0.1888
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.032	0.0522
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0138	0.0027
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0345	0.2909
Schistosoma mansoni	P2X receptor subunit	0.0294	0.8806	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0057	0.1007	0.8497
Chlamydia trachomatis	glycogen phosphorylase	0.0119	0.3047	0.5
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0098	0.2346	0.2269
Leishmania major	hypothetical protein, conserved	0.0037	0.0345	0.2909
Brugia malayi	Pre-SET motif family protein	0.0213	0.6137	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0138	0.0224
Loa Loa (eye worm)	PHD-finger family protein	0.003	0.0114	0.0186
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0146	0.3938	0.5503
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0114	0.331
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.1185	1
Entamoeba histolytica	glycogen phosphorylase, putative	0.0119	0.3047	0.2728
Brugia malayi	Latrophilin receptor protein 2	0.0047	0.0672	0.1096
Leishmania major	cathepsin L-like protease	0.0062	0.1185	1
Brugia malayi	Bromodomain containing protein	0.003	0.0114	0.0186
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0299	0.8969	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.1185	1
Echinococcus granulosus	p2X purinoceptor 4	0.0294	0.8806	0.8793
Trypanosoma cruzi	cruzipain precursor, putative	0.0062	0.1185	1
Brugia malayi	Pre-SET motif family protein	0.0031	0.0138	0.0224
Echinococcus granulosus	Glycosyl transferase family 35	0.0119	0.3047	0.2976
Echinococcus granulosus	peregrin	0.003	0.0114	0.0014
Onchocerca volvulus		0.0037	0.0345	0.033
Schistosoma mansoni	hypothetical protein	0.0047	0.0672	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0345	0.0561
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0345	0.0246
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0299	0.8969	1
Echinococcus granulosus	jumonji domain containing protein	0.0042	0.0498	0.0402
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.1185	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.1185	1
Onchocerca volvulus		0.0037	0.0345	0.033
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0095	0.2246	0.3659
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0047	0.0672	0.1096
Schistosoma mansoni	P2X receptor subunit	0.0294	0.8806	1
Schistosoma mansoni	P2X receptor subunit	0.0294	0.8806	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0138	0.0024
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0345	0.0233
Brugia malayi	jmjC domain containing protein	0.0098	0.2346	0.3823
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0138	0.0027
Leishmania major	cathepsin L-like protease	0.0062	0.1185	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0299	0.8969	0.5
Echinococcus granulosus	GPCR family 2	0.0047	0.0672	0.0578
Onchocerca volvulus		0.0242	0.7104	1
Brugia malayi	beta-lactamase family protein	0.0037	0.0345	0.0561
Echinococcus granulosus	glycogen phosphorylase	0.0119	0.3047	0.2976
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0047	0.0672	0.0578
Brugia malayi	carbohydrate phosphorylase	0.0119	0.3047	0.4965
Plasmodium vivax	SET domain protein, putative	0.0031	0.0138	0.3991
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.1185	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.1185	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0098	0.2346	0.2258
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0051	0.0825	0.1338
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0119	0.3047	0.3134
Echinococcus multilocularis	GPCR, family 2	0.0047	0.0672	0.0565
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.2246	0.2167
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0148	0.3999	0.6516
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0148	0.3999	0.6516
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0345	0.0561
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.8969	1
Onchocerca volvulus		0.0031	0.0138	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0101	0.2459	0.4007
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0345	0.0561
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0138	0.0024
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.8969	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0345	0.0561
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.032	0.0209
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.2246	0.2156
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0148	0.3999	0.6516
Echinococcus granulosus	p2X purinoceptor 4	0.0294	0.8806	0.8793
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0138	0.3991
Schistosoma mansoni	hypothetical protein	0.0101	0.2459	0.2698
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.8969	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0047	0.0672	0.0565
Brugia malayi	PHD-finger family protein	0.003	0.0114	0.0186
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.8969	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0345	0.0561
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.8969	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0724	0.1179
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0138	0.0037
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.1185	1
Echinococcus granulosus	glycogen phosphorylase	0.0119	0.3047	0.2976
Leishmania major	cathepsin L-like protease	0.0062	0.1185	1
Plasmodium falciparum	phd finger protein, putative	0.003	0.0114	1
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0119	0.3047	0.3134
Schistosoma mansoni	hypothetical protein	0.0047	0.0672	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0345	0.0561
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.2246	0.2453
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.2246	0.2156
Schistosoma mansoni	hypothetical protein	0.0047	0.0672	0.0643
Echinococcus multilocularis	p2X purinoceptor 4	0.0294	0.8806	0.8792
Loa Loa (eye worm)	glycogen phosphorylase	0.0119	0.3047	0.4965
Brugia malayi	beta-lactamase	0.0037	0.0345	0.0561
Echinococcus multilocularis	glycogen phosphorylase	0.0119	0.3047	0.2967
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.8969	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0062	0.1185	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0672	0.1096
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0138	0.0027
Echinococcus multilocularis	geminin	0.0165	0.4551	0.4489
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0815	0.1328

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 3 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 3.03 %	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)	= 3.19 %	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)	= 3.59 %	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)	= 5 %	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)	= 7 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 83 %	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)	= 7.94	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 3 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 5 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 7 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 83 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 5.91	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 1.24161 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: CHEMBL532988
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 591336