TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 405.45 | Formula: C22H23N5O3
H donors: 1 H acceptors: 4 LogP: 2.89 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)N1CCN(CC1)c1cnc2c(c1)c(ccc2)NCc1cccc(c1)[N+](=O)[O-]
InChi: 1S/C22H23N5O3/c1-16(28)25-8-10-26(11-9-25)19-13-20-21(6-3-7-22(20)24-15-19)23-14-17-4-2-5-18(12-17)27(29)30/h2-7,12-13,15,23H,8-11,14H2,1H3
InChiKey: BDEVKMQTDVHFEO-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	MET proto-oncogene, receptor tyrosine kinase	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
Trichomonas vaginalis	conserved hypothetical protein	0.0048	0.0128	0.5
Leishmania major		0.2114	1	1
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0048	0.0128	0.5
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.2114	1	1
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.2114	1	1
Treponema pallidum	alginate O-acetylation protein (algI)	0.0048	0.0128	0.5
Onchocerca volvulus		0.0048	0.0128	1
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0048	0.0128	0.011
Toxoplasma gondii	fructose-bisphospatase I	0.0786	0.3656	0.3574
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0048	0.0128	0.011
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0048	0.0128	0.5
Echinococcus multilocularis	sterol O acyltransferase 1	0.0268	0.118	0.1164
Trichomonas vaginalis	porcupine, putative	0.0048	0.0128	0.5
Brugia malayi	MBOAT family protein	0.0048	0.0128	0.0128
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0048	0.0128	0.011
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0048	0.0128	0.011
Schistosoma mansoni	hypothetical protein	0.0048	0.0128	0.0128
Loa Loa (eye worm)	MBOAT family protein	0.0048	0.0128	0.0128
Brugia malayi	MBOAT family protein	0.0048	0.0128	0.0128
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0048	0.0128	0.011
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.2114	1	1
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0048	0.0128	0.011
Brugia malayi	MBOAT family protein	0.0048	0.0128	0.0128
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0128	0.0128
Loa Loa (eye worm)	MBOAT family protein	0.0048	0.0128	0.0128
Brugia malayi	MBOAT family protein	0.0048	0.0128	0.0128
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0786	0.3656	0.3574
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.0786	0.3656	0.3574
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0048	0.0128	0.0128
Brugia malayi	Hhat protein	0.0048	0.0128	0.0128
Schistosoma mansoni	sterol O-acyltransferase 1	0.0268	0.118	0.118
Toxoplasma gondii	fructose-bisphospatase II	0.2114	1	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0048	0.0128	0.011
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.2114	1	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0048	0.0128	0.011
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0048	0.0128	0.011
Loa Loa (eye worm)	MBOAT family protein	0.0048	0.0128	0.0128
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0048	0.0128	0.011
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0128	0.0128
Brugia malayi	plexin A	0.0025	0.0018	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0128	0.0128
Entamoeba histolytica	hypothetical protein	0.0048	0.0128	0.5
Brugia malayi	diacylglycerol acyltransferase	0.0048	0.0128	0.0128
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0048	0.0128	0.0128
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0048	0.0128	0.011
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0048	0.0128	0.0128
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.2114	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0048	0.0128	0.5
Loa Loa (eye worm)	hhat protein	0.0048	0.0128	0.0128
Trypanosoma brucei	sedoheptulose-1,7-bisphosphatase	0.0786	0.3656	0.3574
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0048	0.0128	0.0128
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0048	0.0128	0.5
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0786	0.3656	0.3574
Entamoeba histolytica	hypothetical protein, conserved	0.0048	0.0128	0.5
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0048	0.0128	0.011
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0048	0.0128	0.5
Loa Loa (eye worm)	hhat protein	0.0048	0.0128	0.0128
Loa Loa (eye worm)	hypothetical protein	0.0268	0.118	0.118
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0048	0.0128	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0048	0.0128	0.5
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0048	0.0128	0.011
Echinococcus granulosus	sterol O acyltransferase 1	0.0268	0.118	0.1164
Entamoeba histolytica	vacuolar protein sorting 26	0.0048	0.0128	0.5
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0048	0.0128	0.0128
Loa Loa (eye worm)	plexin A	0.0025	0.0018	0.0018
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.2114	1	1
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0048	0.0128	0.0128
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0048	0.0128	0.011
Loa Loa (eye worm)	hypothetical protein	0.022	0.0952	0.0952
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0048	0.0128	0.0128
Schistosoma mansoni	zinc finger protein	0.0048	0.0128	0.0128
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0048	0.0128	0.5
Brugia malayi	MBOAT family protein	0.0048	0.0128	0.0128
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0048	0.0128	0.0128
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0048	0.0128	0.011
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0048	0.0128	0.011
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.2114	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.11 uM	Inhibition of purified recombinant c-Met after 60 mins by ELISA	ChEMBL.	21405128

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: CHEMBL1766514

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 1528086