TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 486.607 | Formula: C23H26N4O4S2
H donors: 1 H acceptors: 4 LogP: 2.78 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)Cc1c[nH]nc1c1ccccc1
InChi: 1S/C23H26N4O4S2/c1-31-22(28)20-18-9-12-26(14-17-13-24-25-21(17)16-7-3-2-4-8-16)15-19(18)32-23(20)33(29,30)27-10-5-6-11-27/h2-4,7-8,13H,5-6,9-12,14-15H2,1H3,(H,24,25)
InChiKey: SXOQOITVISVDFH-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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)	hypothetical protein	0.0478	0.1638	0.1638
Loa Loa (eye worm)	hypothetical protein	0.0478	0.1638	0.1638
Schistosoma mansoni	acetylcholinesterase	0.0478	0.1638	0.1638
Brugia malayi	Carboxylesterase family protein	0.0273265	0.5	0.5
Brugia malayi	hypothetical protein	0.0478	0.1638	0.1638
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0133	0.0133
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.089	0.3107	0.3107
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0478	0.1638	1
Loa Loa (eye worm)	carboxylesterase	0.0273265	0.5	0.5
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.0012	0.0072
Echinococcus multilocularis	acetylcholinesterase	0.0273265	0.5	0.5
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.0012	0.5
Loa Loa (eye worm)	hypothetical protein	0.0478	0.1638	0.1638
Echinococcus multilocularis	geminin	0.0186	0.06	0.06
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.0012	0.0012
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0478	0.1638	0.1638
Loa Loa (eye worm)	hypothetical protein	0.0478	0.1638	0.1638
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0072	0.0072
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.0012	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0478	0.1638	0.1638
Echinococcus multilocularis	carboxylesterase 5A	0.0273265	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.2826	1	1
Echinococcus granulosus	carboxylesterase 5A	0.0273265	0.5	0.5
Brugia malayi	Carboxylesterase family protein	0.0273265	0.5	0.5
Loa Loa (eye worm)	carboxylesterase	0.2826	1	1
Loa Loa (eye worm)	hypothetical protein	0.0273265	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0478	0.1638	0.1638
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0012	0.0012
Schistosoma mansoni	hypothetical protein	0.0186	0.06	0.06
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0012	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0133	0.0133
Schistosoma mansoni	gliotactin	0.0478	0.1638	0.1638
Echinococcus multilocularis	carboxylesterase 5A	0.2826	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0478	0.1638	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.0012	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0478	0.1638	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0133	0.0133
Trichomonas vaginalis	spcc417.12 protein, putative	0.0478	0.1638	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.0012	1
Toxoplasma gondii	exonuclease III APE	0.0021	0.0012	1
Echinococcus granulosus	acetylcholinesterase	0.0273265	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0478	0.1638	0.1638
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0133	0.0133
Brugia malayi	Carboxylesterase family protein	0.0478	0.1638	0.1638
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0478	0.1638	0.1638
Echinococcus multilocularis	acetylcholinesterase	0.2826	1	1
Schistosoma mansoni	ap endonuclease	0.0021	0.0012	0.0012
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0478	0.1638	1
Echinococcus granulosus	neuroligin	0.0478	0.1638	0.1638
Brugia malayi	Carboxylesterase family protein	0.0478	0.1638	0.1638
Echinococcus granulosus	acetylcholinesterase	0.0273265	0.5	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0478	0.1638	1
Echinococcus granulosus	acetylcholinesterase	0.2826	1	1
Echinococcus granulosus	BC026374 protein S09 family	0.0478	0.1638	0.1638
Onchocerca volvulus		0.0478	0.1638	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.2826	1	1
Onchocerca volvulus		0.0478	0.1638	0.5
Loa Loa (eye worm)	hypothetical protein	0.0273265	0.5	0.5
Schistosoma mansoni	hypothetical protein	0.0186	0.06	0.06
Echinococcus multilocularis	acetylcholinesterase	0.2826	1	1
Onchocerca volvulus		0.0478	0.1638	0.5
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.0012	0.0012
Loa Loa (eye worm)	acetylcholinesterase 1	0.0273265	0.5	0.5
Brugia malayi	Carboxylesterase family protein	0.0478	0.1638	0.1638
Schistosoma mansoni	hypothetical protein	0.0037	0.0072	0.0072
Echinococcus granulosus	carboxylesterase 5A	0.2826	1	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0478	0.1638	0.1638
Echinococcus multilocularis	acetylcholinesterase	0.0273265	0.5	0.5
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.0012	0.0012
Loa Loa (eye worm)	carboxylesterase	0.0478	0.1638	0.1638
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.0012	1
Echinococcus multilocularis	neuroligin	0.0478	0.1638	0.1638
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0012	1
Loa Loa (eye worm)	carboxylesterase	0.0478	0.1638	0.1638
Brugia malayi	Carboxylesterase family protein	0.2826	1	1
Onchocerca volvulus		0.0478	0.1638	0.5
Echinococcus granulosus	geminin	0.0186	0.06	0.06
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0478	0.1638	0.1638
Brugia malayi	Carboxylesterase family protein	0.0478	0.1638	0.1638
Echinococcus granulosus	para nitrobenzyl esterase	0.0478	0.1638	0.1638
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0478	0.1638	0.1638
Loa Loa (eye worm)	hypothetical protein	0.0478	0.1638	0.1638
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0478	0.1638	0.1638
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0012	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0012	1
Schistosoma mansoni	ap endonuclease	0.0021	0.0012	0.0012
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.0012	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0478	0.1638	0.1638
Schistosoma mansoni	BC026374 protein (S09 family)	0.0478	0.1638	0.1638
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0273265	0.5	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.2826	1	1
Loa Loa (eye worm)	hypothetical protein	0.2826	1	1
Echinococcus granulosus	acetylcholinesterase	0.2826	1	1
Onchocerca volvulus		0.0478	0.1638	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0072	0.0072

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 15 uM	Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye	Saint Jude.	20485428
EC50 (functional)	= 15 uM	Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye	Saint Jude.	20485428
EC50 (functional)	> 15 uM	ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye	ChEMBL.	20485428
EC50 (functional)	> 15 uM	ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye	ChEMBL.	20485428
Percent growth inhibition (functional)	= -2.3 %	Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by SYBR green dye	Saint Jude.	20485428
Percent growth inhibition (functional)	= 36.3 %	Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by YOYO-3 red dye	Saint Jude.	20485428

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	20485428

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: CHEMBL591186
Search by Saint Jude

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 818112