TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 274.269 | Formula: C15H14O5
H donors: 2 H acceptors: 5 LogP: 2.46 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=Cc1c(O)cc(c2c1C(=O)C(=C(C2=O)C)O)C(C)C
InChi: 1S/C15H14O5/c1-6(2)8-4-10(17)9(5-16)12-11(8)13(18)7(3)14(19)15(12)20/h4-6,17,19H,1-3H3
InChiKey: YRYHPUPMMYOXQD-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	cytochrome P450	0.0036	0.127	0.127
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1208	0.1208
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0036	0.127	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0036	0.127	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0036	0.127	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0036	0.127	0.127
Brugia malayi	Animal haem peroxidase family protein	0.0035	0.1208	0.1208
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0036	0.127	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0036	0.127	0.5
Schistosoma mansoni	hypothetical protein	0.0036	0.127	0.4398
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0036	0.127	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.2068	0.2068
Loa Loa (eye worm)	RNA binding protein	0.0063	0.2887	0.2887
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0036	0.127	0.5
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0036	0.127	0.5
Brugia malayi	TAR-binding protein	0.0063	0.2887	0.2887
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0036	0.127	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2887	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.2068	0.2068
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0036	0.127	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0036	0.127	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0036	0.127	0.5
Echinococcus granulosus	tar DNA binding protein	0.0063	0.2887	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0036	0.127	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1208	0.1208
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1208	0.1208
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0036	0.127	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1208	0.1208
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0036	0.127	0.5
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0036	0.127	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0036	0.127	0.5
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0036	0.127	0.5
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0036	0.127	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0036	0.127	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0036	0.127	0.5
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0036	0.127	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.2887	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1208	0.1208
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0036	0.127	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1208	0.1208
Brugia malayi	Animal haem peroxidase family protein	0.0035	0.1208	0.1208
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1111	0.1111
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0036	0.127	0.5
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0036	0.127	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.2887	0.2887
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0036	0.127	0.5
Brugia malayi	Cytochrome P450 family protein	0.0036	0.127	0.127
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0036	0.127	0.5
Mycobacterium leprae	putative cytochrome p450	0.0036	0.127	0.5
Leishmania major	cytochrome p450-like protein	0.0036	0.127	0.5
Echinococcus granulosus	peroxidasin	0.0035	0.1208	0.4185
Loa Loa (eye worm)	cytochrome P450 family protein	0.0036	0.127	0.127
Brugia malayi	Animal haem peroxidase family protein	0.0035	0.1208	0.1208
Loa Loa (eye worm)	animal heme peroxidase	0.0035	0.1208	0.1208
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2887	1
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0036	0.127	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0035	0.1208	0.1208
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0036	0.127	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1208	0.1208
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0036	0.127	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0036	0.127	0.5
Echinococcus multilocularis		0.0036	0.127	0.4398
Schistosoma mansoni	cytochrome P450	0.0036	0.127	0.4398
Brugia malayi	Cytochrome P450 family protein	0.0036	0.127	0.127
Brugia malayi	RNA binding protein	0.0063	0.2887	0.2887
Schistosoma mansoni	peroxidasin	0.0035	0.1208	0.4185
Brugia malayi	Peroxidasin	0.0035	0.1208	0.1208
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1208	0.1208
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.2887	0.2887
Loa Loa (eye worm)	animal heme peroxidase	0.0035	0.1208	0.1208
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0179	1	1
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0036	0.127	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.1111	0.1111
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0036	0.127	0.5
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0036	0.127	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0035	0.1208	0.1208
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0036	0.127	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0035	0.1208	0.1208
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0036	0.127	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0036	0.127	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1208	0.1208
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0036	0.127	0.5
Brugia malayi	hypothetical protein	0.0035	0.1208	0.1208
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.2887	0.2887
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2887	1
Brugia malayi	Blistered cuticle protein 3	0.0035	0.1208	0.1208
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0036	0.127	0.5
Brugia malayi	Cytochrome P450 family protein	0.0036	0.127	0.127
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0036	0.127	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2887	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1208	0.1208
Loa Loa (eye worm)	cytochrome P450	0.0036	0.127	0.127
Loa Loa (eye worm)	cytochrome P450 family protein	0.0036	0.127	0.127
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0036	0.127	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1208	0.1208
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.2068	0.2068
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2068	0.2068
Loa Loa (eye worm)	animal heme peroxidase	0.0035	0.1208	0.1208
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0036	0.127	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0036	0.127	0.5
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0036	0.127	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0036	0.127	0.5
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0036	0.127	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1208	0.1208
Loa Loa (eye worm)	cytochrome P450 family protein	0.0036	0.127	0.127
Schistosoma mansoni	peroxidasin	0.0035	0.1208	0.4185
Leishmania major	cytochrome p450-like protein	0.0036	0.127	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1208	0.1208
Echinococcus multilocularis	peroxidasin	0.0035	0.1208	0.4185
Brugia malayi	Animal haem peroxidase family protein	0.0035	0.1208	0.1208
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0036	0.127	0.5
Brugia malayi	Cytochrome P450 family protein	0.0036	0.127	0.127
Schistosoma mansoni	hypothetical protein	0.0034	0.1111	0.3848
Loa Loa (eye worm)	hypothetical protein	0.0179	1	1
Leishmania major	cytochrome p450-like protein	0.0036	0.127	0.5
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0036	0.127	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0036	0.127	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1208	0.1208
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2887	1
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0036	0.127	0.5
Echinococcus granulosus	cytochrome P450 2K1	0.0036	0.127	0.4398
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0036	0.127	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 10 uM	Cytotoxicity against human HGC27 cells by MTT assay	ChEMBL.	17764148
IC50 (functional)	> 10 uM	Cytotoxicity against human HGC27 cells by MTT assay	ChEMBL.	17764148

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17764148

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 503846