TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 324.374 | Formula: C19H20N2O3
H donors: 1 H acceptors: 3 LogP: 1.76 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(c(c1)CN1CCOCC1)O)/C=C/c1ccccn1
InChi: 1S/C19H20N2O3/c22-18(7-5-17-3-1-2-8-20-17)15-4-6-19(23)16(13-15)14-21-9-11-24-12-10-21/h1-8,13,23H,9-12,14H2/b7-5+
InChiKey: IFBTVAUNEZQYBE-FNORWQNLSA-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)	hypothetical protein	0.0062	0.186	0.6898
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0041	0.0995	0.3691
Trichomonas vaginalis	esterase, putative	0.004	0.0943	0.5
Schistosoma mansoni	hypothetical protein	0.0021	0.0159	0.0589
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0943	0.3498
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0943	0.5
Mycobacterium tuberculosis	Conserved protein	0.004	0.0943	0.0943
Schistosoma mansoni	endothelin-converting enzyme-related	0.002	0.0099	0.0367
Brugia malayi	Peptidase family M13 containing protein	0.0081	0.2696	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0943	0.3498
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.002	0.0099	0.0367
Leishmania major	hypothetical protein, conserved	0.004	0.0943	1
Schistosoma mansoni	neprilysin	0.0021	0.0159	0.0589
Loa Loa (eye worm)	hypothetical protein	0.004	0.0943	0.3498
Schistosoma mansoni	hypothetical protein	0.0021	0.0159	0.0589
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0943	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0943	0.3498
Loa Loa (eye worm)	peptidase family M13 containing protein	0.006	0.18	0.6676
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0081	0.2696	0.2696
Loa Loa (eye worm)	hypothetical protein	0.004	0.0943	0.3498
Loa Loa (eye worm)	peptidase family M13 containing protein	0.006	0.18	0.6676
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0943	0.3498
Mycobacterium tuberculosis	Probable hydrolase	0.004	0.0943	0.0943
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0943	0.3498
Loa Loa (eye worm)	zinc metallopeptidase 4	0.002	0.0099	0.0367
Brugia malayi	beta-lactamase family protein	0.004	0.0943	0.3498
Loa Loa (eye worm)	hypothetical protein	0.006	0.18	0.6676
Brugia malayi	peptidase family M13 containing protein	0.002	0.0099	0.0367
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0943	0.3498
Loa Loa (eye worm)	hypothetical protein	0.006	0.18	0.6676
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0041	0.0995	0.3691
Mycobacterium tuberculosis	Conserved protein	0.004	0.0943	0.0943
Mycobacterium tuberculosis	Conserved protein	0.004	0.0943	0.0943
Toxoplasma gondii	peptidase family M13 protein	0.0081	0.2696	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.2696	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.002	0.0099	0.0367
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.004	0.0943	0.0943
Toxoplasma gondii	ABC1 family protein	0.004	0.0943	0.3498
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0943	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0964	0.3574
Loa Loa (eye worm)	hypothetical protein	0.0062	0.186	0.6898
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0943	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0943	0.3498
Loa Loa (eye worm)	hypothetical protein	0.0062	0.186	0.6898
Brugia malayi	beta-lactamase family protein	0.004	0.0943	0.3498
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0041	0.0995	0.3691
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0081	0.2696	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0021	0.0159	0.0589
Brugia malayi	beta-lactamase	0.004	0.0943	0.3498
Onchocerca volvulus		0.004	0.0964	1
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0943	0.5
Schistosoma mansoni	endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase)	0.002	0.0099	0.0367
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.002	0.0099	0.0367
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0943	0.5
Schistosoma mansoni	hypothetical protein	0.0021	0.0159	0.0589
Loa Loa (eye worm)	hypothetical protein	0.006	0.18	0.6676
Mycobacterium tuberculosis	Probable lipase LipD	0.004	0.0943	0.0943
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.002	0.0099	0.0367
Loa Loa (eye worm)	hypothetical protein	0.0062	0.186	0.6898
Loa Loa (eye worm)	hypothetical protein	0.0081	0.2696	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0041	0.0995	0.3691
Mycobacterium tuberculosis	Probable lipase LipE	0.004	0.0943	0.0943
Mycobacterium tuberculosis	Probable esterase LipL	0.004	0.0943	0.0943
Echinococcus multilocularis	endothelin converting enzyme 1	0.0081	0.2696	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0943	0.3498
Loa Loa (eye worm)	hypothetical protein	0.004	0.0943	0.3498
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0081	0.2696	1
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0943	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.18	0.6676
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0943	0.3498
Schistosoma mansoni	hypothetical protein	0.0021	0.0159	0.0589
Schistosoma mansoni	hypothetical protein	0.0021	0.0159	0.0589
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.004	0.0943	0.0943
Loa Loa (eye worm)	beta-lactamase	0.004	0.0943	0.3498
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0017	0	0.5
Schistosoma mansoni	hypothetical protein	0.0021	0.0159	0.0589
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0943	1
Mycobacterium leprae	probable zinc metalloprotease	0.0081	0.2696	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.2696	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.004	0.0943	0.0943
Mycobacterium ulcerans	zinc metalloprotease	0.0081	0.2696	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.186	0.6898
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0041	0.0995	0.3691
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0943	1
Echinococcus granulosus	endothelin converting enzyme 1	0.0081	0.2696	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.186	0.6898

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.12 ug ml-1	Cytotoxicity against human MCF7 cells after 3 days by SRB assay	ChEMBL.	18602831
EC50 (functional)	= 0.3 ug ml-1	Cytotoxicity against vinblastine-resistant human KB cells after 3 days by SRB assay	ChEMBL.	18602831
EC50 (functional)	= 0.31 ug ml-1	Cytotoxicity against human PC3 cells after 3 days by SRB assay	ChEMBL.	18602831
EC50 (functional)	= 0.73 ug ml-1	Cytotoxicity against human KB cells after 3 days by SRB assay	ChEMBL.	18602831
IC50 (functional)	= 3.41 uM	Inhibition of LPS/IFNgamma-induced NO production in mouse RAW264.7 cells after 24 hrs by Griess reagent method	ChEMBL.	21441032
IC50 (ADMET)	= 6.56 uM	Cytotoxicity against mouse RAW264.7 cells assessed as cell viability after 4 hrs by MTT assay	ChEMBL.	21441032

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	21441032

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: CHEMBL476139

Bibliographic References

No literature references available for this target.

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Detailed information for compound 981755