TDR Targets

Basic information

Technical information

TDR Targets ID: 1210309
Name: E596-0044
MW: 457.503 | Formula: C21H23N5O5S
H donors: 1 H acceptors: 4 LogP: 1.9 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(NC(=O)CCCc2nnc3n2c2ccsc2c(=O)n3C)cc(c1OC)OC
InChi: 1S/C21H23N5O5S/c1-25-20(28)19-13(8-9-32-19)26-16(23-24-21(25)26)6-5-7-17(27)22-12-10-14(29-2)18(31-4)15(11-12)30-3/h8-11H,5-7H2,1-4H3,(H,22,27)
InChiKey: WLCTYKNZJYDRRZ-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

NCGC00123140-01

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)	RNA binding protein	0.0062	0.3373	0.4789
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.0605	0.0605
Leishmania major	hypothetical protein, conserved	0.0033	0.1484	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.2205	0.2205
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.2205	0.3131
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0838	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.0605	0.0605
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3373	0.3373
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0455	0.0646
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.0605	0.0605
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0838	0.5
Echinococcus multilocularis	geminin	0.0165	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.0605	0.0605
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0605	0.0605
Brugia malayi	Cytochrome P450 family protein	0.0047	0.2396	0.3402
Echinococcus multilocularis	thyroid hormone receptor alpha	0.002	0.0605	0.0605
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0455	0.0646
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0605	0.0859
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.0605	0.0605
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.0605	0.0605
Schistosoma mansoni	hypothetical protein	0.0165	1	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0838	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.0605	0.0605
Brugia malayi	nuclear hormone receptor	0.002	0.0605	0.0859
Schistosoma mansoni	hypothetical protein	0.0165	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0838	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0605	0.0859
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3373	0.3373
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.0605	0.0605
Brugia malayi	RNA binding protein	0.0062	0.3373	0.4789
Echinococcus granulosus	tar DNA binding protein	0.0062	0.3373	0.3373
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0033	0.1484	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0605	0.0859
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0838	0.119
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0605	0.0605
Loa Loa (eye worm)	hypothetical protein	0.002	0.0605	0.0859
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.3373	0.4789
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0838	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.0605	0.0605
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0838	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0605	0.0605
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.0605	0.0605
Loa Loa (eye worm)	hypothetical protein	0.0119	0.7042	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.0605	0.0605
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.2205	0.2205
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.0605	0.0859
Plasmodium vivax	FAD-linked sulfhydryl oxidase ERV1, putative	0.0033	0.1484	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0838	0.119
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0455	0.0646
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.0605	0.0859
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0605	0.0859
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.0605	0.0605
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.0605	0.0859
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0605	0.0605
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0838	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0605	0.0859
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.3373	0.4789
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.0605	0.0605
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3373	0.3373
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.0605	0.0859
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3373	0.3373
Trypanosoma cruzi	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0033	0.1484	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0605	0.0605
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0605	0.0859
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.0605	0.0605
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0838	1
Onchocerca volvulus		0.0023	0.0838	0.0362
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0605	0.0859
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3373	0.3373
Schistosoma mansoni	coup transcription factor	0.002	0.0605	0.0605
Plasmodium falciparum	FAD-linked sulfhydryl oxidase ERV1, putative	0.0033	0.1484	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0605	0.0859
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.3373	0.3373
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0455	0.0646
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.0605	0.0859
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0838	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0605	0.0859
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.2205	0.2205
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0838	0.119
Schistosoma mansoni	nuclear hormone receptor	0.002	0.0605	0.0605
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.2205	0.2205
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0605	0.0605
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0605	0.0859
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.2205	0.2205
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0838	0.119
Loa Loa (eye worm)	hypothetical protein	0.002	0.0605	0.0859
Onchocerca volvulus	Huntingtin homolog	0.0119	0.7042	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0605	0.0859
Echinococcus granulosus	FAD linked sulfhydryl oxidase ALR	0.0033	0.1484	0.1484
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.0605	0.0859
Loa Loa (eye worm)	hypothetical protein	0.0119	0.7042	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0455	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.0605	0.0605
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0033	0.1484	0.5
Brugia malayi	Augmenter of liver regeneration	0.0033	0.1484	0.2107
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.0605	0.0859
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0455	0.139
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.0605	0.0605
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.0605	0.0605
Trypanosoma brucei	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0033	0.1484	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0605	0.0859
Echinococcus granulosus	FTZ F1 alpha	0.002	0.0605	0.0605
Brugia malayi	steroid hormone receptor	0.002	0.0605	0.0859
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.2205	0.3131
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0838	1
Brugia malayi	ecdysteroid receptor	0.002	0.0605	0.0859
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0838	0.119
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0838	0.119
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.0605	0.0859
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0605	0.0859
Toxoplasma gondii	Erv1 / Alr family protein	0.0033	0.1484	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0605	0.0859
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.0605	0.0605
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.0605	0.0605
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0605	0.0859
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.2205	0.2205
Brugia malayi	nuclear receptor NHR-88	0.002	0.0605	0.0859
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0838	1
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.3373	0.4789
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.0605	0.0605
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0838	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0455	0.0646
Echinococcus multilocularis	FAD linked sulfhydryl oxidase ALR	0.0033	0.1484	0.1484
Loa Loa (eye worm)	hypothetical protein	0.002	0.0605	0.0859
Loa Loa (eye worm)	hypothetical protein	0.002	0.0605	0.0859
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.2205	0.2205
Loa Loa (eye worm)	cytochrome P450 family protein	0.0047	0.2396	0.3402
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0605	0.0859
Brugia malayi	hypothetical protein	0.0119	0.7042	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.0605	0.0859
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.0605	0.0859
Onchocerca volvulus	Huntingtin homolog	0.0119	0.7042	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0838	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.0605	0.0605
Loa Loa (eye worm)	hepatopoietin HPO2	0.0033	0.1484	0.2107
Loa Loa (eye worm)	hypothetical protein	0.002	0.0605	0.0859
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0605	0.0859
Toxoplasma gondii	Erv1 / Alr family protein	0.0033	0.1484	0.5
Brugia malayi	TAR-binding protein	0.0062	0.3373	0.4789
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0838	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0838	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813]	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: CHEMBL1876590

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 1210309