TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 493.578 | Formula: C25H27N5O4S
H donors: 3 H acceptors: 4 LogP: 2.93 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)c(ccn2)NC(=O)OC1CCC(CC1)NCc1ccc2c(n1)NC(=O)CS2
InChi: 1S/C25H27N5O4S/c1-33-18-7-8-20-19(12-18)21(10-11-26-20)29-25(32)34-17-5-2-15(3-6-17)27-13-16-4-9-22-24(28-16)30-23(31)14-35-22/h4,7-12,15,17,27H,2-3,5-6,13-14H2,1H3,(H,26,29,32)(H,28,30,31)
InChiKey: RXQMRVZXNNTYDD-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
Leishmania major	trypanothione reductase	0.0075	0.2529	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0811	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0391	0.0051
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0811	0.3233
Brugia malayi	Thioredoxin reductase	0.0075	0.2529	0.5196
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0811	0.0524
Echinococcus granulosus	tar DNA binding protein	0.0128	0.4867	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0391	0.0803
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0811	0.2252
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0191	0.7738	1
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.4867	0.4702
Onchocerca volvulus		0.0037	0.0811	1
Trichomonas vaginalis	esterase, putative	0.0037	0.0811	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0811	0.0985
Onchocerca volvulus		0.0037	0.0811	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0172	0.6874	0.6891
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0172	0.6874	0.6891
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.1856	0.6963
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0811	0.3233
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0811	0.3233
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.4867	0.4702
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.1856	0.3389
Loa Loa (eye worm)	glutathione reductase	0.0075	0.2529	0.4803
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0811	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0172	0.6874	0.6891
Schistosoma mansoni	lamin	0.0028	0.0391	0.0081
Mycobacterium ulcerans	lipase LipD	0.0037	0.0811	0.3233
Trypanosoma cruzi	trypanothione reductase, putative	0.0075	0.2529	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0811	0.0524
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.1856	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0811	0.0524
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0811	0.3233
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0811	0.0985
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0634	0.1303
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0811	0.2252
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1328	0.2133
Loa Loa (eye worm)	RNA binding protein	0.0128	0.4867	1
Brugia malayi	TAR-binding protein	0.0128	0.4867	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0811	0.1096
Brugia malayi	intermediate filament protein	0.0028	0.0391	0.0803
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.1856	0.1593
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0026	0.0312	0.0641
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1328	0.2133
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0811	0.0985
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.1856	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0811	0.0524
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0026	0.0312	0.5
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.1856	0.3389
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0191	0.7738	0.7798
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0391	0.0081
Brugia malayi	beta-lactamase family protein	0.0037	0.0811	0.1667
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0811	0.0524
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0811	0.1096
Toxoplasma gondii	thioredoxin reductase	0.0075	0.2529	1
Echinococcus multilocularis	musashi	0.0028	0.0391	0.0173
Brugia malayi	RNA binding protein	0.0128	0.4867	1
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0811	0.0524
Loa Loa (eye worm)	thioredoxin reductase	0.0075	0.2529	0.4803
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.1856	0.1621
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0391	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0811	0.0985
Plasmodium falciparum	thioredoxin reductase	0.0075	0.2529	1
Leishmania major	hypothetical protein, conserved	0.0037	0.0811	0.2252
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0811	0.0524
Onchocerca volvulus		0.0037	0.0811	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0811	0.1667
Mycobacterium tuberculosis	Probable oxidoreductase	0.0191	0.7738	0.7798
Treponema pallidum	NADH oxidase	0.0026	0.0312	0.5
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0026	0.0312	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0811	1
Mycobacterium tuberculosis	Probable reductase	0.0172	0.6874	0.6891
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0238	0.9835	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0811	0.0985
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.1856	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0026	0.0312	0.5
Brugia malayi	glutathione reductase	0.0075	0.2529	0.5196
Loa Loa (eye worm)	TAR-binding protein	0.0128	0.4867	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0811	0.0524
Echinococcus granulosus	intermediate filament protein	0.0028	0.0391	0.0173
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0811	1
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.4867	0.4702
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0172	0.6874	0.6891
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.1856	0.1593
Brugia malayi	beta-lactamase	0.0037	0.0811	0.1667
Schistosoma mansoni	lamin	0.0028	0.0391	0.0081
Trypanosoma brucei	trypanothione reductase	0.0075	0.2529	1
Brugia malayi	beta-lactamase family protein	0.0037	0.0811	0.1667
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0811	0.0985
Echinococcus granulosus	lamin	0.0028	0.0391	0.0173
Echinococcus multilocularis	lamin dm0	0.0028	0.0391	0.0173
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0172	0.6874	0.8753
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.1856	0.6963
Echinococcus multilocularis	tar DNA binding protein	0.0128	0.4867	1
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0391	0.0051
Plasmodium vivax	glutathione reductase, putative	0.0075	0.2529	1
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.4867	0.4702
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0075	0.2529	0.2328
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0634	0.0592
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0811	0.0524
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.4867	0.4702
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0811	0.2252
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0811	0.0515
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1328	0.2728
Schistosoma mansoni	hypothetical protein	0.0033	0.0634	0.0333
Echinococcus granulosus	thioredoxin glutathione reductase	0.0076	0.2574	0.4966
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0128	0.4867	1
Echinococcus multilocularis	lamin	0.0028	0.0391	0.0173
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0811	0.2252
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0811	0.0524
Plasmodium vivax	thioredoxin reductase, putative	0.0075	0.2529	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0076	0.2574	0.4966
Echinococcus granulosus	lamin dm0	0.0028	0.0391	0.0173
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0811	1
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0811	0.0985
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0026	0.0312	0.5
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0191	0.7738	0.7798
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0811	0.0985
Plasmodium falciparum	glutathione reductase	0.0075	0.2529	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0172	0.6874	0.6891
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0811	0.0515
Brugia malayi	RNA recognition motif domain containing protein	0.0128	0.4867	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1328	0.2728
Toxoplasma gondii	ABC1 family protein	0.0037	0.0811	0.2252

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)	= 3.92 %	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)	= 4.53 %	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)	= 4.67 %	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)	= 9 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 39 %	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)	= 98 %	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)	= -6 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 9 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 39 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 98 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.03	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.92395 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: CHEMBL579937
Search by GSK

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 595193