TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 493.598 | Formula: C27H35N5O4
H donors: 2 H acceptors: 4 LogP: 3.2 Rotable bonds: 15
Rule of 5 violations (Lipinski): 1
SMILES: C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)c1ncccc1C)NC(=O)OCc1ccccc1
InChi: 1S/C27H35N5O4/c1-3-24(33)28-14-8-7-13-23(30-27(35)36-20-22-11-5-4-6-12-22)26(34)32-18-16-31(17-19-32)25-21(2)10-9-15-29-25/h3-6,9-12,15,23H,1,7-8,13-14,16-20H2,2H3,(H,28,33)(H,30,35)/t23-/m0/s1
InChiKey: BFMPBMIAPHFYPX-QHCPKHFHSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	transglutaminase 2	Starlite/ChEMBL	References

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
Leishmania major	hypothetical protein, conserved	0.0026	0.091	1
Schistosoma mansoni	hypothetical protein	0.0043	0.2518	1
Mycobacterium tuberculosis	Long conserved protein	0.0043	0.2518	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.3289	0.3289
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.3289	0.3289
Mycobacterium ulcerans	putative transglutaminase-like protein	0.0043	0.2518	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0002	0.001
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.1767	0.1767
Giardia lamblia	Transglutaminase/protease, putative	0.0043	0.2518	0.5
Trichomonas vaginalis	peptide N-glycanase, putative	0.0043	0.2518	0.5
Schistosoma mansoni	hypothetical protein	0.0035	0.1767	0.7016
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.091	1
Onchocerca volvulus		0.0043	0.2518	0.5
Mycobacterium tuberculosis	Conserved protein	0.0043	0.2518	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0043	0.2518	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0043	0.2518	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0002	0.001
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.091	1
Giardia lamblia	Hypothetical protein	0.0043	0.2518	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.091	0.091
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1767	0.1767
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.091	1
Mycobacterium ulcerans	transglutaminase family protein	0.0043	0.2518	0.5
Brugia malayi	Thioredoxin family protein	0.0043	0.2518	0.2518
Mycobacterium ulcerans	hypothetical protein	0.0043	0.2518	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0002	0.001
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.3289	0.3289
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.091	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.3289	0.3289
Mycobacterium ulcerans	hypothetical protein	0.0043	0.2518	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.091	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0043	0.2518	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0002	0.001
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0002	0.0002
Echinococcus granulosus	Transglutaminase	0.0043	0.2518	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0002	0.001
Mycobacterium tuberculosis	Hypothetical protein	0.0043	0.2518	1
Brugia malayi	hypothetical protein	0.0017	0.0048	0.0048
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.091	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.091	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0002	0.001
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	1	1
Echinococcus multilocularis	Transglutaminase	0.0043	0.2518	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0043	0.2518	1
Brugia malayi	hypothetical protein	0.0026	0.091	0.091
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0002	0.0002
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0002	0.001
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0002	0.0002

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.17 uM	Irreversible inhibition of transglutaminase 2	ChEMBL.	24900424

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: CHEMBL2203474

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 1684245