Detailed information for compound 1650274

Basic information

Technical information
  • TDR Targets ID: 1650274
  • Name: ethyl 2-cyano-2-(7-methoxy-3,4-dioxonaphthale n-1-yl)acetate
  • MW: 299.278 | Formula: C16H13NO5
  • H donors: 0 H acceptors: 4 LogP: 1.15 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C(C1=CC(=O)C(=O)c2c1cc(OC)cc2)C#N
  • InChi: 1S/C16H13NO5/c1-3-22-16(20)13(8-17)12-7-14(18)15(19)10-5-4-9(21-2)6-11(10)12/h4-7,13H,3H2,1-2H3
  • InChiKey: WJOMOINXACWEMA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-cyano-2-(7-methoxy-3,4-dioxo-1-naphthyl)acetate
  • 2-cyano-2-(7-methoxy-3,4-dioxo-1-naphthyl)acetic acid ethyl ester
  • 2-cyano-2-(3,4-diketo-7-methoxy-1-naphthyl)acetic acid ethyl ester
  • ethyl 2-cyano-2-(7-methoxy-3,4-dioxo-naphthalen-1-yl)ethanoate
  • NSC611388
  • NCI60_004847

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0033 0.4266
Schistosoma mansoni hypothetical protein 0.0168 0.0734 0.0643
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0033 0.3118
Loa Loa (eye worm) inositol-1 0.0037 0.0097 0.0093
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0033 0.4266
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0629 0.297 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.0078 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.0078 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0097 0.5
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0005 0.5
Echinococcus granulosus geminin 0.0168 0.0734 0.0643
Mycobacterium ulcerans hypothetical protein 0.0023 0.0033 0.3118
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.0097 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0097 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0033 0.3118
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0033 0.3118
Loa Loa (eye worm) hypothetical protein 0.0023 0.0033 0.0029
Schistosoma mansoni protein kinase 0.2077 1 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0033 0.3118
Loa Loa (eye worm) hypothetical protein 0.0023 0.0033 0.0029
Brugia malayi Inositol-1 0.0037 0.0097 0.0064
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0033 0.3118
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.2077 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0033 0.3118
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0005 0.5
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0097 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0005 0.5
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0097 0.5
Loa Loa (eye worm) hypothetical protein 0.2074 0.9985 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0033 0.0029
Schistosoma mansoni hypothetical protein 0.0168 0.0734 0.0643
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0097 0.5
Onchocerca volvulus 0.0023 0.0033 0.5
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.0097 0.5
Loa Loa (eye worm) hypothetical protein 0.0625 0.2955 0.2956
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0097 0.5
Echinococcus multilocularis geminin 0.0168 0.0734 0.0643
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0097 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0005 0.0593
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0033 0.3118
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.2077 1 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0629 0.297 1
Schistosoma mansoni protein kinase 0.2077 1 1
Loa Loa (eye worm) STE/STE11/ASK protein kinase 0.0629 0.297 0.2971

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.234 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.817 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.815 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.811 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.773 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.757 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.736 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.731 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.71 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.417 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

Bibliographic References

No literature references available for this target.

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