TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 331.363 | Formula: C18H21NO5
H donors: 1 H acceptors: 2 LogP: 2.59 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)OC(CNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2)(C)C
InChi: 1S/C18H21NO5/c1-13(20)24-18(2,3)11-19-17(21)7-5-4-6-14-8-9-15-16(10-14)23-12-22-15/h4-10H,11-12H2,1-3H3,(H,19,21)/b6-4+,7-5+
InChiKey: QGDBWUXDIODTEX-YDFGWWAZSA-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
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0098	0.0974	0.1544
Schistosoma mansoni	hypothetical protein	0.0334	0.4393	0.4393
Schistosoma mansoni	hypothetical protein	0.0095	0.0928	0.0928
Toxoplasma gondii	ABC1 family protein	0.0035	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0059	0.0094
Mycobacterium tuberculosis	Probable DNA-3-methyladenine glycosylase I TagA (tag I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g	0.0083	0.0745	0.2497
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0059	0.0094
Leishmania major	hypothetical protein, conserved	0.0035	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0381	0.5069	0.8035
Schistosoma mansoni	survival motor neuron protein	0.0095	0.0928	0.0928
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0059	0.0059
Brugia malayi	TAR-binding protein	0.0063	0.0463	0.0734
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0059	0.0094
Brugia malayi	DOMON domain containing protein	0.0073	0.0606	0.096
Brugia malayi	beta-lactamase family protein	0.0035	0.0059	0.0094
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0463	0.0734
Brugia malayi	MH2 domain containing protein	0.0117	0.124	0.1965
Echinococcus granulosus	peptidyl glycine alpha amidating monooxygenase	0.0381	0.5069	0.8035
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0188	0.2268	0.3595
Brugia malayi	latrophilin 2 splice variant baaae	0.0067	0.0523	0.0829
Brugia malayi	beta-lactamase	0.0035	0.0059	0.0094
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0059	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0463	0.0734
Loa Loa (eye worm)	DOMON domain-containing protein	0.0073	0.0606	0.096
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0098	0.0974	0.1544
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0059	0.0059
Trichomonas vaginalis	DNA-3-methyladenine glycosylase, putative	0.0166	0.1961	1
Brugia malayi	DOMON domain containing protein	0.0073	0.0606	0.096
Trichomonas vaginalis	DNA-3-methyladenine glycosylase, putative	0.0166	0.1961	1
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0463	0.0734
Brugia malayi	DOMON domain containing protein	0.0073	0.0606	0.096
Loa Loa (eye worm)	hypothetical protein	0.0466	0.6308	1
Schistosoma mansoni	peptidylglycine monooxygenase	0.0381	0.5069	0.5069
Brugia malayi	beta-lactamase family protein	0.0035	0.0059	0.0094
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0059	0.0094
Loa Loa (eye worm)	DOMON domain-containing protein	0.0073	0.0606	0.096
Brugia malayi	RNA binding protein	0.0063	0.0463	0.0734
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0059	0.5
Echinococcus multilocularis	geminin	0.0334	0.4393	0.6963
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0463	0.0463
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.2807	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0463	0.0463
Echinococcus multilocularis	peptidyl glycine alpha amidating monooxygenase	0.0381	0.5069	0.8035
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.124	0.1965
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0463	0.0734
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0463	0.0463
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0059	0.0094
Onchocerca volvulus		0.0095	0.0928	1
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0059	0.0094
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0463	0.0734
Mycobacterium ulcerans	DNA-3-methyladenine glycosylase I TagA	0.0166	0.1961	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0059	0.0094
Loa Loa (eye worm)	DOMON domain-containing protein	0.0073	0.0606	0.096
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0059	0.0094
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein	0.0193	0.235	0.3725
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0974	0.1544
Loa Loa (eye worm)	hypothetical protein	0.0381	0.5069	0.8035
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0059	0.0094
Onchocerca volvulus		0.0073	0.0606	0.6295
Onchocerca volvulus		0.0073	0.0606	0.6295
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0523	0.0829
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0381	0.5069	0.8035
Mycobacterium leprae	PROBABLE DNA-3-METHYLADENINE GLYCOSYLASE I TAGA (TAG I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g	0.0083	0.0745	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.124	0.1965
Brugia malayi	hypothetical protein	0.0466	0.6308	1
Schistosoma mansoni	hypothetical protein	0.0067	0.0523	0.0523
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0059	0.0094
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0463	0.0463
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0059	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0095	0.0928	0.1471
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0059	0.0094
Echinococcus multilocularis	survival motor neuron protein 1	0.0466	0.6308	1
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0381	0.5069	0.8035
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0463	0.0463
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0059	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0466	0.6308	1
Schistosoma mansoni	hypothetical protein	0.0334	0.4393	0.4393
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0098	0.0974	0.1544
Schistosoma mansoni	peptidyl-glycine monooxygenase	0.0381	0.5069	0.5069
Echinococcus granulosus	geminin	0.0334	0.4393	0.6963
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0463	0.0734

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 1 ug	Antifungal activity against Cladosporium cladosporioides after 72 hrs	ChEMBL.	18031016
MIC (functional)	= 1 ug	Antifungal activity against Cladosporium sphaerospermum after 72 hrs	ChEMBL.	18031016

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: CHEMBL254177

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 503604