TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 396.46 | Formula: C21H20N2O4S
H donors: 1 H acceptors: 2 LogP: 3.56 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C1=C(C)N=c2n(C1c1ccc(c(c1)OC)O)c1ccccc1s2
InChi: 1S/C21H20N2O4S/c1-4-27-20(25)18-12(2)22-21-23(14-7-5-6-8-17(14)28-21)19(18)13-9-10-15(24)16(11-13)26-3/h5-11,19,24H,4H2,1-3H3
InChiKey: IQKKUEYECREODX-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
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0201	0.0575
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0196	0.3492	1
Brugia malayi	hypothetical protein	0.0035	0.0177	0.0177
Trichomonas vaginalis	esterase, putative	0.0037	0.023	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0167	0.0102
Mycobacterium leprae	Probable lipase LipE	0.0037	0.023	0.0108
Loa Loa (eye worm)	beta-lactamase	0.0037	0.023	0.023
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0718	0.0528
Brugia malayi	beta-lactamase family protein	0.0037	0.023	0.023
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0225	0.4091	0.4091
Loa Loa (eye worm)	dihydrofolate reductase	0.0513	1	1
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0302	0.0238
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0192	0.0128
Brugia malayi	Dihydrofolate reductase	0.0513	1	1
Leishmania major	hypothetical protein, conserved	0.0037	0.023	0.0659
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0177	0.0112
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0065	0.0187
Echinococcus granulosus	dihydrofolate reductase	0.0513	1	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.023	0.0108
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0201	0.0575
Mycobacterium tuberculosis	Conserved protein	0.0037	0.023	0.0108
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0196	0.3492	1
Brugia malayi	Bromodomain containing protein	0.0029	0.0065	0.0065
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.023	0.0166
Toxoplasma gondii	ABC1 family protein	0.0037	0.023	0.0659
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0196	0.3492	1
Brugia malayi	beta-lactamase	0.0037	0.023	0.023
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0201	0.0136
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.023	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0513	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.1849	0.1849
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.1031	0.0972
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0493	0.0493
Echinococcus granulosus	geminin	0.034	0.6437	0.6414
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0201	0.0575
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0302	0.0238
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0196	0.3492	1
Onchocerca volvulus		0.0037	0.023	1
Schistosoma mansoni	hypothetical protein	0.034	0.6437	0.6414
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0177	0.0112
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.045	0.0387
Mycobacterium tuberculosis	Conserved protein	0.0037	0.023	0.0108
Onchocerca volvulus		0.0037	0.023	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0201	0.0575
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.023	0.0659
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0718	0.0528
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.0192	0.0128
Mycobacterium ulcerans	beta-lactamase	0.0037	0.023	0.003
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.0201	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0037	0.023	0.023
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0065	0.0065
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0196	0.3492	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.023	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.023	0.023
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.0707	0.0707
Mycobacterium tuberculosis	Conserved protein	0.0037	0.023	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0037	0.023	0.023
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0065	0.0187
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.023	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.0718	0.0657
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0036	0.0201	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.045	0.0387
Brugia malayi	Inositol-1	0.0036	0.0201	0.0201
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.023	0.0659
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.045	0.0387
Schistosoma mansoni	hypothetical protein	0.034	0.6437	0.6414
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.0201	0.0136
Echinococcus multilocularis	dihydrofolate reductase	0.0513	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.023	0.0659
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0493	0.0493
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0192	0.0128
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.0718	0.0602
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.0192	0.0128
Giardia lamblia	PHD finger protein 15	0.0029	0.0065	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.0493	0.0493
Loa Loa (eye worm)	inositol-1	0.0036	0.0201	0.0201
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.023	0.0659
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0065	0.0065
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.023	0.0108
Chlamydia trachomatis	dihydrofolate reductase	0.0513	1	0.5
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0036	0.0201	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.023	0.0166
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0096	0.1437	0.138
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0718	0.0528
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0513	1	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.023	0.023
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0167	0.0167
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.045	0.0387
Brugia malayi	jmjC domain containing protein	0.0096	0.1437	0.1437
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0036	0.0201	0.0575
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.023	0.003
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.0718	0.2056
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.0718	0.2056
Brugia malayi	follicle stimulating hormone receptor	0.0225	0.4091	0.4091
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0037	0.023	0.023
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.045	0.0387
Onchocerca volvulus		0.0037	0.023	1
Brugia malayi	PHD-finger family protein	0.0029	0.0065	0.0065
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0196	0.3492	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.023	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0496	0.0496
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.023	0.0108
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.045	0.045
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.023	0.0108
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.023	1
Echinococcus multilocularis	geminin	0.034	0.6437	0.6414
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0718	0.0657
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.023	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0167	0.0167
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0177	0.0112
Brugia malayi	MH2 domain containing protein	0.0116	0.1849	0.1849
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0718	0.0657
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.023	0.003
Mycobacterium ulcerans	lipase LipD	0.0037	0.023	0.003
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.0718	0.0657
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0513	1	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.023	0.023
Loa Loa (eye worm)	hypothetical protein	0.0037	0.023	0.023
Schistosoma mansoni	dihydrofolate reductase	0.0513	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0239	0.4365	0.4295
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0065	0.0187
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.045	0.0387
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0201	0.0136
Mycobacterium ulcerans	hypothetical protein	0.0037	0.023	0.003
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.023	0.0108
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.045	0.045
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.1849	0.1849
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.023	0.0108
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.023	0.023
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.023	0.0108
Schistosoma mansoni	hypothetical protein	0.0035	0.0177	0.0112
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.023	0.0166
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0096	0.1437	0.138
Brugia malayi	beta-lactamase family protein	0.0037	0.023	0.023
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.0065	0.0187
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0493	0.0493
Brugia malayi	jmjC domain containing protein	0.0036	0.0192	0.0192
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.023	0.0108
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.045	0.0387

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 25 ug ml-1	Antibacterial activity against Escherichia coli ATCC 35218 after 24 hr by broth microdilution method	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: CHEMBL2238144

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1813085