TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 490.508 | Formula: C26H26N4O6
H donors: 4 H acceptors: 7 LogP: 3.45 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cc(n2c1ccc(c2)C(=O)N[C@H](C(=O)NC(c1ccccc1)CC(=O)O)CC(C)C)C(=O)O
InChi: 1S/C26H26N4O6/c1-15(2)10-20(25(34)28-19(12-23(31)32)16-6-4-3-5-7-16)29-24(33)17-8-9-21-18(13-27)11-22(26(35)36)30(21)14-17/h3-9,11,14-15,19-20H,10,12H2,1-2H3,(H,28,34)(H,29,33)(H,31,32)(H,35,36)/t19?,20-/m0/s1
InChiKey: BALRLUXRIVFQOY-ANYOKISRSA-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
Loa Loa (eye worm)	TAR-binding protein	0.0073	0.348	0.5748
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0076	0.3855	0.6424
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.348	0.5709
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0073	0.348	0.5748
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.064	0.0621
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0038	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0096	0.5836	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.064	0.0621
Echinococcus granulosus	inositol monophosphatase 1	0.0043	0.0453	0.0162
Brugia malayi	TAR-binding protein	0.0073	0.348	0.5748
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0043	0.0453	1
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.348	0.5709
Brugia malayi	RNA recognition motif domain containing protein	0.0073	0.348	0.5748
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.5986	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0043	0.0453	0.5
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0076	0.3855	1
Brugia malayi	Inositol-1	0.0043	0.0453	0.0283
Echinococcus multilocularis	tar DNA binding protein	0.0073	0.348	0.3281
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.348	0.5709
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0884	0.0606
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0076	0.3855	0.3667
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0043	0.0453	1
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0076	0.3855	0.632
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.064	0.0355
Brugia malayi	RNA binding protein	0.0073	0.348	0.5748
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.348	0.5709
Trichomonas vaginalis	inositol monophosphatase, putative	0.0043	0.0453	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.064	0.0846
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0076	0.3855	1
Schistosoma mansoni	inositol monophosphatase	0.0043	0.0453	0.0526
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0043	0.0453	0.5
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.5836	0.5709
Loa Loa (eye worm)	RNA binding protein	0.0073	0.348	0.5748
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0076	0.3855	1
Echinococcus granulosus	transcription factor Dp 1	0.0044	0.0602	0.0315
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0076	0.3855	0.6424
Schistosoma mansoni	patched 1	0.0041	0.0296	0.0257
Echinococcus multilocularis	inositol monophosphatase 1	0.0043	0.0453	0.0162
Echinococcus multilocularis	transcription factor Dp 1	0.0044	0.0602	0.0315
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.064	0.0846
Schistosoma mansoni	inositol monophosphatase	0.0043	0.0453	0.0526
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0043	0.0453	0.5
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0076	0.3855	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.1233	0.1691
Echinococcus multilocularis	expressed conserved protein	0.009	0.5247	0.5102
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0076	0.3855	0.3667
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.064	0.0355
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.064	0.0846
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.064	0.0355
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.348	0.5709
Loa Loa (eye worm)	inositol-1	0.0043	0.0453	0.0283
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.5836	1
Echinococcus granulosus	tar DNA binding protein	0.0073	0.348	0.3281
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.064	0.0355
Echinococcus granulosus	expressed conserved protein	0.009	0.5247	0.5102
Echinococcus multilocularis	Niemann Pick C1 protein	0.0137	1	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0076	0.3855	0.6351
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.5836	0.5709
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0038	0	0.5
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.5836	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 100 uM	Inhibitory activity against Cdc25A phosphatase	ChEMBL.	16236508
IC50 (binding)	> 100 uM	Inhibitory activity against PTP1b	ChEMBL.	16236508
IC50 (binding)	> 100 uM	Inhibitory activity against MPTPA	ChEMBL.	16236508
IC50 (binding)	> 100 uM	Inhibitory activity against MPTPB	ChEMBL.	16236508
IC50 (binding)	> 100 uM	Inhibitory activity against VHR phosphatase	ChEMBL.	16236508
IC50 (binding)	> 100 uM	Inhibitory activity against Cdc25A phosphatase	ChEMBL.	16236508
IC50 (binding)	> 100 uM	Inhibitory activity against PTP1b	ChEMBL.	16236508
IC50 (binding)	> 100 uM	Inhibitory activity against MPTPB	ChEMBL.	16236508
IC50 (binding)	> 100 uM	Inhibitory activity against VHR phosphatase	ChEMBL.	16236508
IC50 (binding)	> 100 uM	Inhibitory activity against MPTPA	ChEMBL.	16236508

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: CHEMBL427374

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 348336