TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 325.362 | Formula: C18H19N3O3
H donors: 0 H acceptors: 2 LogP: 1.42 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N(C1c2ccccc2Oc2c1cccn2)C)N1CCOCC1
InChi: 1S/C18H19N3O3/c1-20(18(22)21-9-11-23-12-10-21)16-13-5-2-3-7-15(13)24-17-14(16)6-4-8-19-17/h2-8,16H,9-12H2,1H3
InChiKey: BANJMFUHCCIEJV-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
Plasmodium vivax	hypothetical protein, conserved	0.0115	0.019	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0115	0.019	0.5
Schistosoma mansoni	metallocarboxypeptidase D peptidase unit 2 (M14 family)	0.0115	0.019	0.019
Schistosoma mansoni	peptidase	0.0115	0.019	0.019
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0115	0.019	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0115	0.019	0.5
Schistosoma mansoni	subfamily M14A unassigned peptidase (M14 family)	0.067	1	1
Schistosoma mansoni	protease m14 carboxypeptidase	0.0115	0.019	0.019
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0115	0.019	0.5
Onchocerca volvulus		0.067	1	1
Brugia malayi	Zinc carboxypeptidase family protein	0.0115	0.019	0.5
Trypanosoma brucei	Carboxypeptidase-like protein	0.0115	0.019	0.5
Toxoplasma gondii	zinc carboxypeptidase, putative	0.0115	0.019	0.5
Loa Loa (eye worm)	hypothetical protein	0.0115	0.019	0.0153
Loa Loa (eye worm)	hypothetical protein	0.0115	0.019	0.0153
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0115	0.019	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0115	0.019	0.5
Schistosoma mansoni	carboxypeptidase N (M14 family)	0.0115	0.019	0.019
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14	0.0115	0.019	0.5
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0782	0.0904
Loa Loa (eye worm)	hypothetical protein	0.0115	0.019	0.0153
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.0115	0.019	0.5
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14, putative	0.0115	0.019	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0115	0.019	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0115	0.019	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0115	0.019	0.5
Loa Loa (eye worm)	zinc carboxypeptidase	0.0115	0.019	0.0153
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0115	0.019	0.5
Schistosoma mansoni	hypothetical protein	0.0115	0.019	0.019
Loa Loa (eye worm)	hypothetical protein	0.0115	0.019	0.0153
Loa Loa (eye worm)	hypothetical protein	0.0115	0.019	0.0153
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.0115	0.019	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0115	0.019	0.5
Loa Loa (eye worm)	hypothetical protein	0.0115	0.019	0.0153
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.0115	0.019	0.5
Loa Loa (eye worm)	hypothetical protein	0.0163	0.1038	0.1228
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0115	0.019	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0115	0.019	0.5
Loa Loa (eye worm)	hypothetical protein	0.0115	0.019	0.0153
Loa Loa (eye worm)	hypothetical protein	0.0555	0.7967	1
Brugia malayi	Carboxypeptidase A2 precursor	0.0115	0.019	0.5
Onchocerca volvulus		0.067	1	1
Schistosoma mansoni	peptidase	0.0115	0.019	0.019
Onchocerca volvulus		0.067	1	1
Trypanosoma brucei	metallo-peptidase, Clan MC, Family M14, putative	0.0115	0.019	0.5
Toxoplasma gondii	flagellar/basal body protein	0.0115	0.019	0.5
Schistosoma mansoni	family M14 non-peptidase homologue (M14 family)	0.0115	0.019	0.019
Loa Loa (eye worm)	hypothetical protein	0.0115	0.019	0.0153
Onchocerca volvulus	Subfamily M14A unassigned peptidase homolog	0.067	1	1
Loa Loa (eye worm)	hypothetical protein	0.0115	0.019	0.0153
Loa Loa (eye worm)	hypothetical protein	0.0115	0.019	0.0153
Trypanosoma cruzi	metallo-peptidase, Clan MC, Family M14, putative	0.0115	0.019	0.5
Onchocerca volvulus		0.067	1	1
Trypanosoma cruzi	zinc carboxypeptidase, putative	0.0115	0.019	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0115	0.019	0.5
Schistosoma mansoni	peptidase	0.0115	0.019	0.019
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0115	0.019	0.5
Loa Loa (eye worm)	zinc carboxypeptidase	0.0115	0.019	0.0153
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0159	0.097	0.0795
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0115	0.019	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0115	0.019	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0115	0.019	0.5
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.0115	0.019	0.5
Loa Loa (eye worm)	zinc carboxypeptidase	0.0115	0.019	0.0153
Brugia malayi	Zinc carboxypeptidase family protein	0.0115	0.019	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.0115	0.019	0.5
Trypanosoma cruzi	Carboxypeptidase-like protein	0.0115	0.019	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0115	0.019	0.5
Leishmania major	zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14	0.0115	0.019	0.5
Loa Loa (eye worm)	zinc carboxypeptidase	0.0115	0.019	0.0153
Echinococcus multilocularis	subfamily M14A unassigned peptidase	0.067	1	1
Trypanosoma brucei	metallo-peptidase, Clan MC, Family M14, putative	0.0115	0.019	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Reduction (functional)	< 30 %	Antisecretory activity was evaluated in adult mongrel dog after po administration of the compound at 8 mg/kg of dose, expressed as reduction of gastric output	ChEMBL.	7328596
Reduction (functional)	= 64 %	Antisecretory activity was evaluated in adult mongrel dog after iv administration at 5 mg/kg of dose, expressed as reduction of gastric output	ChEMBL.	7328596
Reduction (functional)	= 95 %	Antisecretory activity was evaluated in pylorus ligated rat after iv administration at 40 mg/kg of dose, expressed as reduction of gastric output	ChEMBL.	7328596

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: CHEMBL173473

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 304898