TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 277.274 | Formula: C17H11NO3
H donors: 0 H acceptors: 4 LogP: 1.93 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CCCc2c1c1C(=O)c3ccccc3C(=O)c1cn2
InChi: 1S/C17H11NO3/c19-13-7-3-6-12-15(13)14-11(8-18-12)16(20)9-4-1-2-5-10(9)17(14)21/h1-2,4-5,8H,3,6-7H2
InChiKey: MARMPOQVYZHPOD-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
Brugia malayi	hypothetical protein	0.0058	0.1271	0.2707
Brugia malayi	latrophilin 2 splice variant baaae	0.0079	0.2082	0.5252
Echinococcus multilocularis	isocitrate dehydrogenase	0.0037	0.0411	0.1143
Plasmodium falciparum	ataxin-2 like protein, putative	0.0058	0.1271	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0115	0.3524	0.9778
Loa Loa (eye worm)	RNA binding protein	0.0072	0.1826	0.4548
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0036	0.0409	0.1136
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0037	0.0411	0.1143
Loa Loa (eye worm)	TAR-binding protein	0.0072	0.1826	0.4548
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0072	0.1826	0.4548
Schistosoma mansoni	hypothetical protein	0.0036	0.0409	0.1962
Leishmania major	hypothetical protein, conserved	0.0058	0.1271	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0409	0.1962
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0037	0.0411	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0115	0.3524	1
Schistosoma mansoni	hypothetical protein	0.0079	0.2082	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0115	0.3524	0.9778
Schistosoma mansoni	hypothetical protein	0.0036	0.0409	0.1962
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0117	0.3595	1
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.1826	0.8768
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0036	0.0409	0.1136
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.1826	0.8768
Toxoplasma gondii	LsmAD domain-containing protein	0.0058	0.1271	1
Loa Loa (eye worm)	hypothetical protein	0.0112	0.3374	0.9518
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0037	0.0411	0.1143
Plasmodium falciparum	ataxin-2 like protein, putative	0.0058	0.1271	1
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.1826	0.8768
Echinococcus multilocularis	tar DNA binding protein	0.0072	0.1826	0.5078
Brugia malayi	RNA recognition motif domain containing protein	0.0072	0.1826	0.4447
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1271	0.2768
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0037	0.0411	0.1143
Plasmodium vivax	ataxin-2 like protein, putative	0.0058	0.1271	0.0897
Loa Loa (eye worm)	hypothetical protein	0.0079	0.2082	0.5371
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0037	0.0411	0.1973
Trypanosoma cruzi	PAB1-binding protein , putative	0.0058	0.1271	1
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.1826	0.8768
Loa Loa (eye worm)	hypothetical protein	0.0115	0.3524	1
Brugia malayi	hypothetical protein	0.0038	0.0454	0.0143
Trypanosoma cruzi	PAB1-binding protein , putative	0.0058	0.1271	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0037	0.0411	0.1143
Echinococcus granulosus	GPCR family 2	0.0036	0.0409	0.1136
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.1826	0.8768
Trypanosoma brucei	PAB1-binding protein , putative	0.0058	0.1271	1
Echinococcus granulosus	tar DNA binding protein	0.0072	0.1826	0.5078
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0037	0.0411	0.1143
Brugia malayi	RNA binding protein	0.0072	0.1826	0.4447
Echinococcus multilocularis	GPCR, family 2	0.0036	0.0409	0.1136
Brugia malayi	Isocitrate dehydrogenase	0.0037	0.0411	0.0007
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0117	0.3595	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0111	0.3348	0.9433
Brugia malayi	isocitrate dehydrogenase	0.0037	0.0411	0.0007
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0036	0.0409	0.1136
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0036	0.0409	0.1136
Brugia malayi	TAR-binding protein	0.0072	0.1826	0.4447
Schistosoma mansoni	hypothetical protein	0.0036	0.0409	0.1962
Brugia malayi	Steroid receptor seven-up type 2	0.0117	0.3595	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0037	0.0411	0.0008

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 19 uM	Cytotoxicity against human AGS cells after 3 days by MTT assay	ChEMBL.	19013074
IC50 (ADMET)	= 41.3 uM	Cytotoxicity against human MRC5 cells after 3 days by MTT assay	ChEMBL.	19013074
IC50 (functional)	= 51.6 uM	Cytotoxicity against human SK-MES-1 cells after 3 days by MTT assay	ChEMBL.	19013074
IC50 (functional)	= 62.6 uM	Cytotoxicity against human J82 cells after 3 days by MTT assay	ChEMBL.	19013074
IC50 (functional)	= 73.2 uM	Cytotoxicity against human HL-60 cells after 3 days by MTT assay	ChEMBL.	19013074

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19013074

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: CHEMBL447940

Bibliographic References

No literature references available for this target.

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Detailed information for compound 956027