TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 489.631 | Formula: C24H35N5O4S
H donors: 0 H acceptors: 4 LogP: 3.4 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1S(=O)(=O)N1CCN(CC1)c1nc(C)cc(n1)N1CCOCC1)C(C)(C)C
InChi: 1S/C24H35N5O4S/c1-18-16-22(27-12-14-33-15-13-27)26-23(25-18)28-8-10-29(11-9-28)34(30,31)21-17-19(24(2,3)4)6-7-20(21)32-5/h6-7,16-17H,8-15H2,1-5H3
InChiKey: AYIRCIWFTFXQJX-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
Treponema pallidum	hexokinase (hxk)	0.1963	1	0.5
Brugia malayi	Carboxylesterase family protein	0.0049	0.0062	0.0033
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0049	0.0062	0.0033
Onchocerca volvulus		0.1963	1	1
Echinococcus granulosus	hexokinase type 2	0.1963	1	1
Toxoplasma gondii	hexokinase	0.1963	1	0.5
Loa Loa (eye worm)	hexokinase	0.0607	0.2962	0.2962
Loa Loa (eye worm)	carboxylesterase	0.0288	0.1305	0.1305
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0049	0.0062	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0049	0.0062	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0049	0.0062	0.0033
Brugia malayi	Hexokinase family protein	0.0607	0.2962	0.2942
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0042	0.0029	0.0029
Loa Loa (eye worm)	acetylcholinesterase 1	0.0288	0.1305	0.1305
Echinococcus multilocularis	hexokinase	0.1963	1	1
Plasmodium vivax	hexokinase, putative	0.1963	1	0.5
Onchocerca volvulus		0.1231	0.6202	0.6179
Trypanosoma cruzi	hexokinase, putative	0.1963	1	0.5
Plasmodium falciparum	hexokinase	0.1963	1	0.5
Echinococcus multilocularis	hexokinase type 2	0.1963	1	1
Loa Loa (eye worm)	hypothetical protein	0.0288	0.1305	0.1305
Onchocerca volvulus		0.1963	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0049	0.0062	0.0033
Trichomonas vaginalis	spcc417.12 protein, putative	0.0049	0.0062	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0062	0.0062
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0049	0.0062	0.5
Loa Loa (eye worm)	hexokinase	0.1963	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0062	0.0062
Onchocerca volvulus		0.1963	1	1
Trypanosoma brucei	hexokinase	0.1963	1	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0049	0.0062	1
Brugia malayi	Hexokinase family protein	0.1963	1	1
Echinococcus granulosus	acetylcholinesterase	0.0288	0.1305	0.1279
Echinococcus multilocularis	acetylcholinesterase	0.0288	0.1305	0.1279
Echinococcus granulosus	hexokinase	0.1963	1	1
Entamoeba histolytica	hexokinase 2	0.1963	1	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0049	0.0062	0.0033
Schistosoma mansoni	BC026374 protein (S09 family)	0.0049	0.0062	0.0012
Trypanosoma brucei	hexokinase	0.1963	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.1339	0.676	0.676
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0062	0.0062
Leishmania major	hexokinase, putative	0.1963	1	0.5
Schistosoma mansoni	gliotactin	0.0049	0.0062	0.0012
Onchocerca volvulus	Hexokinase homolog	0.1231	0.6202	0.6179
Brugia malayi	hypothetical protein	0.0049	0.0062	0.0033
Brugia malayi	Carboxylesterase family protein	0.0049	0.0062	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0624	0.3049	0.3049
Schistosoma mansoni	hexokinase	0.1963	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0049	0.0062	0.0012
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0049	0.0062	0.0012
Echinococcus multilocularis	neuroligin	0.0049	0.0062	0.0033
Echinococcus granulosus	BC026374 protein S09 family	0.0049	0.0062	0.0033
Echinococcus granulosus	hexokinase	0.1963	1	1
Loa Loa (eye worm)	hexokinase type II	0.1963	1	1
Loa Loa (eye worm)	hypothetical protein	0.0288	0.1305	0.1305
Loa Loa (eye worm)	hexokinase	0.1963	1	1
Schistosoma mansoni	acetylcholinesterase	0.0049	0.0062	0.0012
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0049	0.0062	0.0012
Brugia malayi	Carboxylesterase family protein	0.0288	0.1305	0.1279
Entamoeba histolytica	hexokinase 1	0.1963	1	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0049	0.0062	0.5
Loa Loa (eye worm)	carboxylesterase	0.0049	0.0062	0.0062
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0049	0.0062	0.0033
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0288	0.1305	0.1262
Brugia malayi	hexokinase type II	0.0624	0.3049	0.3029
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0049	0.0062	0.0012
Trypanosoma brucei	hexokinase, putative	0.1963	1	0.5
Brugia malayi	Hexokinase family protein	0.1231	0.6202	0.6191
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0062	0.0062
Brugia malayi	Carboxylesterase family protein	0.0288	0.1305	0.1279
Brugia malayi	Carboxylesterase family protein	0.0049	0.0062	0.0033
Echinococcus multilocularis	hexokinase	0.1963	1	1
Trypanosoma cruzi	hexokinase, putative	0.1963	1	0.5
Brugia malayi	Carboxylesterase family protein	0.0049	0.0062	0.0033
Echinococcus multilocularis	acetylcholinesterase	0.0288	0.1305	0.1279
Leishmania major	hexokinase, putative	0.1963	1	0.5
Echinococcus granulosus	neuroligin	0.0049	0.0062	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0062	0.0062
Echinococcus granulosus	hexokinase	0.1963	1	1
Echinococcus multilocularis	carboxylesterase 5A	0.0288	0.1305	0.1279
Loa Loa (eye worm)	carboxylesterase	0.0049	0.0062	0.0062
Echinococcus granulosus	acetylcholinesterase	0.0288	0.1305	0.1279
Loa Loa (eye worm)	hexokinase	0.1231	0.6202	0.6202
Echinococcus multilocularis	hexokinase	0.1963	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0624	0.3049	0.3049
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0062	0.0062
Echinococcus granulosus	carboxylesterase 5A	0.0288	0.1305	0.1279

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 901895