TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 369.562 | Formula: C20H35NO3S
H donors: 2 H acceptors: 3 LogP: 5.76 Rotable bonds: 15
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCCCCS(=O)(=O)NCC(c1ccccc1)O
InChi: 1S/C20H35NO3S/c1-2-3-4-5-6-7-8-9-10-14-17-25(23,24)21-18-20(22)19-15-12-11-13-16-19/h11-13,15-16,20-22H,2-10,14,17-18H2,1H3
InChiKey: STBRHNLGHWBZFV-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
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.006	0.0729	0.1605
Loa Loa (eye worm)	jmjC domain-containing protein	0.0034	0.0064	0.0032
Plasmodium vivax	ataxin-2 like protein, putative	0.0049	0.0452	1
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0053	0.054	0.0862
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.0452	0.5
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0158	0.3253	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0034	0.0064	0.014
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0082	0.005
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0064	0.0044
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0324	0.7517	1
Echinococcus multilocularis	serotonin receptor	0.0141	0.2817	0.6176
Trichomonas vaginalis	glutaminase, putative	0.0303	0.6978	0.9275
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0139	0.2771	0.6074
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0324	0.7517	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0151	0.3059	0.6713
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0082	0.0116
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0082	0.0111
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0452	0.0422
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0037	0.0123	0.0085
Trichomonas vaginalis	inositol monophosphatase, putative	0.0041	0.0233	0.0204
Loa Loa (eye worm)	hypothetical protein	0.006	0.0729	0.07
Schistosoma mansoni	sex comb on midleg homolog	0.0053	0.054	0.0686
Echinococcus granulosus	polycomb protein SCMH1	0.0053	0.054	0.119
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0324	0.7517	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0064	0.0044
Schistosoma mansoni	hypothetical protein	0.0139	0.2771	0.3692
Mycobacterium ulcerans	glutaminase	0.0303	0.6978	1
Schistosoma mansoni	hypothetical protein	0.0321	0.7451	1
Echinococcus granulosus	SAM and MBT domain containing protein	0.0053	0.054	0.119
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0041	0.0233	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0324	0.7517	1
Onchocerca volvulus		0.0092	0.1551	0.2574
Schistosoma mansoni	myelin transcription factor 1 myt1	0.006	0.0729	0.094
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.023	0.5117	0.5101
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0224	0.4941	1
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0037	0.0123	0.0131
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0432	0.0402
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0158	0.3253	0.4598
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0324	0.7517	1
Schistosoma mansoni	thyroid hormone receptor	0.0151	0.3059	0.4081
Schistosoma mansoni	inositol monophosphatase	0.0041	0.0233	0.0272
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0041	0.0233	0.0204
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0082	0.018
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0082	0.0068
Brugia malayi	beta-lactamase	0.0035	0.0082	0.0116
Schistosoma mansoni	thyroid hormone receptor	0.0151	0.3059	0.4081
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.0064	0.0072
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0141	0.2817	0.3754
Loa Loa (eye worm)	glutaminase 2	0.0303	0.6978	0.6968
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0082	0.005
Loa Loa (eye worm)	hypothetical protein	0.042	1	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0082	0.005
Brugia malayi	glutaminase DH11.1	0.0303	0.6978	1
Echinococcus multilocularis	serotonin receptor	0.0141	0.2817	0.6176
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1551	0.1525
Onchocerca volvulus		0.0035	0.0082	0.0085
Brugia malayi	jmjC domain containing protein	0.0034	0.0064	0.009
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0082	0.005
Brugia malayi	beta-lactamase family protein	0.0035	0.0082	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0082	0.005
Loa Loa (eye worm)	hypothetical protein	0.0141	0.2817	0.2794
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0053	0.054	0.0686
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0041	0.0233	0.4807
Echinococcus granulosus	inositol monophosphatase 1	0.0041	0.0233	0.0514
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0208	0.4542	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0031	0.0069
Brugia malayi	Pre-SET motif family protein	0.0033	0.0031	0.0044
Echinococcus multilocularis	polycomb protein SCMH1	0.0053	0.054	0.1129
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.0688	0.0658
Brugia malayi	mbt repeat family protein	0.0053	0.054	0.0773
Onchocerca volvulus		0.0035	0.0082	0.0085
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0082	0.0068
Schistosoma mansoni	jumonji domain containing protein	0.0074	0.108	0.1413
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0082	0.005
Echinococcus granulosus	L aminoadipate semialdehyde	0.0092	0.1551	0.3416
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0208	0.4542	1
Brugia malayi	Pre-SET motif family protein	0.023	0.5117	0.7332
Loa Loa (eye worm)	hypothetical protein	0.0141	0.2817	0.2794
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.006	0.0729	0.1043
Schistosoma mansoni	sex comb on midleg homolog	0.0053	0.054	0.0686
Brugia malayi	mbt repeat family protein	0.0053	0.054	0.0773
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0324	0.7517	1
Onchocerca volvulus		0.0262	0.5937	1
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0082	0.1196
Brugia malayi	hypothetical protein	0.0049	0.0452	0.0646
Onchocerca volvulus		0.0035	0.0082	0.0085
Treponema pallidum	fructose-bisphosphate aldolase	0.0324	0.7517	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0324	0.7517	1
Loa Loa (eye worm)	MBCTL1	0.006	0.0729	0.07
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0041	0.0233	0.022
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0092	0.1551	0.2049
Echinococcus multilocularis	histone acetyltransferase MYST2	0.006	0.0729	0.1546
Trichomonas vaginalis	set domain proteins, putative	0.0262	0.5937	0.7875
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0324	0.7517	1
Loa Loa (eye worm)	glutaminase	0.0303	0.6978	0.6968
Echinococcus multilocularis	inositol monophosphatase 1	0.0041	0.0233	0.0448
Trypanosoma brucei	PAB1-binding protein , putative	0.0049	0.0452	1
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0092	0.1551	0.2222
Loa Loa (eye worm)	hypothetical protein	0.0053	0.054	0.0511
Schistosoma mansoni	glutaminase	0.0303	0.6978	0.9362
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.0233	0.4102
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0082	0.005
Onchocerca volvulus		0.0053	0.054	0.0862
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.0233	0.4102
Toxoplasma gondii	ABC1 family protein	0.0035	0.0082	0.1196
Echinococcus multilocularis	jumonji domain containing protein	0.0039	0.0196	0.0365
Leishmania major	hypothetical protein, conserved	0.0049	0.0452	1
Loa Loa (eye worm)	inositol-1	0.0041	0.0233	0.0203
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.0452	0.5
Echinococcus granulosus	jumonji domain containing protein	0.0039	0.0196	0.0432
Echinococcus granulosus	histone acetyltransferase MYST2	0.006	0.0729	0.1605
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.006	0.0729	0.1546
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0082	0.005
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0139	0.2771	0.6101
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.0452	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0041	0.0233	0.0204
Echinococcus granulosus	biogenic amine 5HT receptor	0.0141	0.2817	0.6202
Giardia lamblia	Fructose-bisphosphate aldolase	0.0324	0.7517	0.5
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0093	0.1571	0.3414
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0324	0.7517	1
Brugia malayi	Inositol-1	0.0041	0.0233	0.0333
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.0233	0.4102
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.0452	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0049	0.0452	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0053	0.054	0.1129
Brugia malayi	jmjC domain containing protein	0.0093	0.1571	0.2251
Schistosoma mansoni	inositol monophosphatase	0.0041	0.0233	0.0272
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0093	0.1571	0.346
Loa Loa (eye worm)	mbt repeat family protein	0.0053	0.054	0.0511
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0041	0.0233	0.4102
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0324	0.7517	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0082	0.0116
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0158	0.3253	0.6525
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0092	0.1551	0.337

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)		Inhibition of recombinant human aCDase expressed in Sf9 cells using fluorescently-labeled acyl-NBD-C12-ceramide as substrate at 80 uM after 8 hrs by fluorescence assay	ChEMBL.	22989912
Inhibition (binding)		Inhibition of recombinant human nCDase expressed in Sf9 cells using fluorescently-labeled acyl-NBD-C12-ceramide as substrate at 80 uM after 2 hrs by fluorescence assay	ChEMBL.	22989912

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: CHEMBL2152038

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 1717707