TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 332.417 | Formula: C17H20N2O3S
H donors: 1 H acceptors: 2 LogP: 2.75 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)c1nc(c(o1)C)CSCC(=O)NC1CC1
InChi: 1S/C17H20N2O3S/c1-11-15(9-23-10-16(20)18-13-5-6-13)19-17(22-11)12-3-7-14(21-2)8-4-12/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,18,20)
InChiKey: AMHNQLNTVVNPJQ-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
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0601	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0016	0.0476	0.2378
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0016	0.0476	0.2378
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.001	0.0212	0.0123
Schistosoma mansoni	Smad4	0.0007	0.009	0.0529
Echinococcus granulosus	smad	0.0016	0.0476	0.2378
Schistosoma mansoni	DNA helicase recq1	0.001	0.0212	0.1242
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0601	0.535
Brugia malayi	Bloom's syndrome protein homolog	0.0024	0.0829	0.0745
Loa Loa (eye worm)	MH2 domain-containing protein	0.0016	0.0476	0.0389
Onchocerca volvulus	Mothers against decapentaplegic homolog	0.0007	0.009	0.5
Brugia malayi	MH1 domain containing protein	0.0009	0.0164	0.0075
Loa Loa (eye worm)	RecQ helicase	0.0024	0.0829	0.0745
Loa Loa (eye worm)	hypothetical protein	0.001	0.0212	0.0123
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.171	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0601	0.0311
Trypanosoma cruzi	hypothetical protein, conserved	0.0208	0.876	1
Mycobacterium ulcerans	citrate lyase beta subunit, CitE_2	0.0024	0.0813	1
Brugia malayi	MH1 domain containing protein	0.0009	0.0164	0.0075
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.171	0.1635
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0601	0.0311
Brugia malayi	MH1 domain containing protein	0.0016	0.0476	0.0389
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0476	0.278
Brugia malayi	Smad1	0.0016	0.0476	0.0389
Trypanosoma cruzi	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0024	0.0813	0.0562
Schistosoma mansoni	ap endonuclease	0.0019	0.0601	0.3517
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0016	0.0476	0.278
Echinococcus multilocularis	citrate lyase subunit beta protein	0.0024	0.0813	0.4463
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.001	0.0212	0.0753
Brugia malayi	MH1 domain containing protein	0.0016	0.0476	0.0389
Schistosoma mansoni	smad	0.0016	0.0476	0.278
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0601	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0601	0.0516
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0024	0.0813	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0164	0.0075
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0212	0.3532
Loa Loa (eye worm)	transcription factor SMAD2	0.0237	1	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0016	0.0476	0.0389
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0601	0.3155
Trichomonas vaginalis	DNA helicase recq, putative	0.0024	0.0829	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0601	0.0311
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0601	0.7958
Mycobacterium tuberculosis	Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase)	0.0024	0.0813	1
Mycobacterium tuberculosis	Conserved protein	0.0024	0.0813	1
Trypanosoma cruzi	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0024	0.0813	0.0562
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.171	1
Echinococcus granulosus	bloom syndrome protein	0.0024	0.0829	0.4559
Loa Loa (eye worm)	hypothetical protein	0.0123	0.5063	0.5018
Schistosoma mansoni	Smad4	0.0016	0.0476	0.278
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.171	0.1635
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0016	0.0476	0.2378
Loa Loa (eye worm)	MH2 domain-containing protein	0.0237	1	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0601	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0601	0.0311
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0212	0.0123
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0212	0.3532
Trypanosoma cruzi	hypothetical protein, conserved	0.0208	0.876	1
Echinococcus multilocularis	smad	0.0016	0.0476	0.2378
Schistosoma mansoni	blooms syndrome DNA helicase	0.0019	0.0608	0.3555
Schistosoma mansoni	ap endonuclease	0.0019	0.0601	0.3517
Schistosoma mansoni	Smad4	0.0007	0.009	0.0529
Echinococcus multilocularis	Smad4	0.0016	0.0476	0.2378
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0212	0.0123
Schistosoma mansoni	smad	0.0007	0.009	0.0529
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.171	1
Trichomonas vaginalis	Citrate lyase beta chain, putative	0.0024	0.0813	0.9685
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0476	0.278
Leishmania major	2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative	0.0024	0.0813	0.0562
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.001	0.0212	0.0753
Leishmania major	hypothetical protein, conserved	0.0208	0.876	1
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0701	1
Trichomonas vaginalis	DNA helicase recq1, putative	0.0024	0.0829	1
Mycobacterium ulcerans	citrate (pro-3S)-lyase subunit beta	0.0024	0.0813	1
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0601	0.535
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.171	1
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0813	1
Echinococcus multilocularis	bloom syndrome protein	0.0024	0.0829	0.4559
Entamoeba histolytica	recQ family helicase, putative	0.0013	0.034	0.5651
Schistosoma mansoni	DNA helicase recq5	0.001	0.0212	0.1242
Brugia malayi	MH2 domain containing protein	0.0016	0.0476	0.0389
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.001	0.0212	0.0753
Brugia malayi	MH2 domain containing protein	0.0016	0.0476	0.0389
Toxoplasma gondii	exonuclease III APE	0.0019	0.0601	1
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0813	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0601	0.5
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0601	1
Echinococcus granulosus	citrate lyase subunit beta protein	0.0024	0.0813	0.4463
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.001	0.0212	0.0753
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.171	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.171	1
Loa Loa (eye worm)	nuclear factor I	0.0009	0.0164	0.0075
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0016	0.0476	0.2378
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0601	0.0516
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0601	0.3155
Loa Loa (eye worm)	Smad1	0.0016	0.0476	0.0389
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0476	0.278
Echinococcus granulosus	Smad4	0.0016	0.0476	0.2378
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.171	1
Trypanosoma brucei	hypothetical protein, conserved	0.0208	0.876	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0016	0.048	0.7988

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 80 uM	PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells for activators of NF-kappaB using a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID435003, AID435012, AID435022, AID435025]	ChEMBL.	No reference

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: CHEMBL1876790

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1216800