Detailed information for compound 1536745

Basic information

Technical information
  • TDR Targets ID: 1536745
  • Name: [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
  • MW: 367.352 | Formula: C20H17NO6
  • H donors: 1 H acceptors: 3 LogP: 2.42 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CNC(=O)COC(=O)c1cc(=O)c2c(o1)cccc2
  • InChi: 1S/C20H17NO6/c1-25-16-8-4-2-6-13(16)11-21-19(23)12-26-20(24)18-10-15(22)14-7-3-5-9-17(14)27-18/h2-10H,11-12H2,1H3,(H,21,23)
  • InChiKey: HRRGZMCGVYFKBV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(2-methoxyphenyl)methylamino]-2-oxo-ethyl] 4-oxochromene-2-carboxylate
  • 4-oxo-2-chromenecarboxylic acid [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] ester
  • 4-ketochromene-2-carboxylic acid [2-keto-2-[(2-methoxybenzyl)amino]ethyl] ester
  • T0516-5354
  • ZINC03248305
  • Oprea1_276838

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0781 1 1
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0299 0.3033 0.3033
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0781 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0299 0.3033 0.3033
Schistosoma mansoni diflavin oxidoreductase 0.0388 0.4316 0.4316
Schistosoma mansoni amine GPCR 0.0349 0.3754 0.3754
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0299 0.3033 0.2881
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0089 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0431 0.4945 0.4945
Entamoeba histolytica type A flavoprotein, putative 0.0299 0.3033 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0482 0.5684 0.5684
Toxoplasma gondii flavodoxin domain-containing protein 0.0388 0.4316 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0089 0 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0781 1 1
Brugia malayi flavodoxin family protein 0.0299 0.3033 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0299 0.3033 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0111 0.032 0.032
Brugia malayi FAD binding domain containing protein 0.0781 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0482 0.5684 0.5684
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0299 0.3033 0.2881
Schistosoma mansoni cytochrome P450 reductase 0.0781 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0781 1 1
Loa Loa (eye worm) flavodoxin family protein 0.0299 0.3033 0.3033
Loa Loa (eye worm) hypothetical protein 0.0431 0.4945 0.4945
Mycobacterium tuberculosis Probable monooxygenase 0.0089 0 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0111 0.032 0.032
Echinococcus granulosus geminin 0.0205 0.1673 0.1673
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0313 0.3243 0.3243
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0313 0.3243 0.3243
Giardia lamblia Hypothetical protein 0.0692 0.8717 1
Echinococcus multilocularis geminin 0.0205 0.1673 0.1673
Toxoplasma gondii flavodoxin domain-containing protein 0.0388 0.4316 1
Treponema pallidum flavodoxin 0.0299 0.3033 1
Schistosoma mansoni voltage-gated potassium channel 0.0121 0.0467 0.0467
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0299 0.3033 0.3033
Schistosoma mansoni hypothetical protein 0.0205 0.1673 0.1673
Schistosoma mansoni voltage-gated potassium channel 0.0121 0.0467 0.0467
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0111 0.032 0.032
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0781 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0781 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0781 1 1
Loa Loa (eye worm) hypothetical protein 0.0313 0.3243 0.3243
Leishmania major p450 reductase, putative 0.0781 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0781 1 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0299 0.3033 0.3033
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0299 0.3033 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0299 0.3033 0.5
Onchocerca volvulus 0.0089 0 0.5
Echinococcus multilocularis methionine synthase reductase 0.0482 0.5684 0.5684
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0299 0.3033 0.2881
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0781 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0394 0.4402 0.4402
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0781 1 1
Loa Loa (eye worm) hypothetical protein 0.0313 0.3243 0.3243
Chlamydia trachomatis sulfite reductase 0.0482 0.5684 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0781 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0692 0.8717 1
Mycobacterium tuberculosis Possible oxygenase 0.0089 0 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0692 0.8717 0.8689
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0781 1 1
Brugia malayi FAD binding domain containing protein 0.0482 0.5684 0.5684
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0089 0 0.5
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0299 0.3033 0.2881
Schistosoma mansoni hypothetical protein 0.0205 0.1673 0.1673
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0781 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0781 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0299 0.3033 0.5
Loa Loa (eye worm) hypothetical protein 0.0781 1 1
Trypanosoma cruzi p450 reductase, putative 0.0781 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0111 0.032 0.032
Leishmania major hypothetical protein, conserved 0.0299 0.3033 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0299 0.3033 0.5
Plasmodium vivax hypothetical protein, conserved 0.0299 0.3033 0.3033
Plasmodium vivax flavodoxin domain containing protein 0.0692 0.8717 0.8717
Leishmania major cytochrome P450 reductase, putative 0.0692 0.8717 0.8717
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0299 0.3033 0.3033
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0781 1 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0108 0.0108
Loa Loa (eye worm) FAD binding domain-containing protein 0.0781 1 1
Echinococcus granulosus methionine synthase reductase 0.0482 0.5684 0.5684
Trichomonas vaginalis sulfite reductase, putative 0.0781 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0651 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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