Detailed information for compound 1624670

Basic information

Technical information
  • TDR Targets ID: 1624670
  • Name: 3-(5-methoxy-2-oxo-7-phenylmethoxychromen-4-y l)propanoic acid; 3-[7-methoxy-2-oxo-5-(pheny lmethoxy)chromen-4-yl]propanoic acid
  • MW: 708.707 | Formula: C40H36O12
  • H donors: 2 H acceptors: 6 LogP: 5.31 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(OCc2ccccc2)cc2c1c(CCC(=O)O)cc(=O)o2.COc1cc(OCc2ccccc2)c2c(c1)oc(=O)cc2CCC(=O)O
  • InChi: 1S/2C20H18O6/c1-24-16-10-15(25-12-13-5-3-2-4-6-13)11-17-20(16)14(7-8-18(21)22)9-19(23)26-17;1-24-15-10-16(25-12-13-5-3-2-4-6-13)20-14(7-8-18(21)22)9-19(23)26-17(20)11-15/h2*2-6,9-11H,7-8,12H2,1H3,(H,21,22)
  • InChiKey: CTQHVQPXRZRRHJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(7-benzyloxy-5-methoxy-2-oxo-chromen-4-yl)propanoic acid; 3-[7-methoxy-2-oxo-5-(phenylmethoxy)chromen-4-yl]propanoic acid
  • 3-(7-benzyloxy-5-methoxy-2-oxo-4-chromenyl)propanoic acid; 3-[7-methoxy-2-oxo-5-(phenylmethoxy)-4-chromenyl]propanoic acid
  • 3-(7-benzoxy-2-keto-5-methoxy-chromen-4-yl)propionic acid; 3-[5-(benzyloxy)-2-keto-7-methoxy-chromen-4-yl]propionic acid
  • 3-(5-methoxy-2-oxo-7-phenylmethoxy-chromen-4-yl)propanoic acid; 3-[7-methoxy-2-oxo-5-(phenylmethoxy)chromen-4-yl]propanoic acid
  • NCI60_000448
  • NSC118767

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
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.016 0.1003 0.1003
Leishmania major eukaryotic translation initiation factor-like 0.1343 1 1
Plasmodium falciparum eukaryotic translation initiation factor 4E, putative 0.016 0.1003 1
Leishmania major hypothetical protein, conserved 0.016 0.1003 0.1003
Trypanosoma cruzi Eukaryotic translation initiation factor 4E type 5, putative 0.016 0.1003 0.1003
Mycobacterium tuberculosis Probable reductase 0.013 0.0776 0.8342
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.1343 1 1
Plasmodium vivax glutathione reductase, putative 0.0057 0.022 0.1779
Entamoeba histolytica eukaryotic initiation factor 4E, putative 0.016 0.1003 0.1003
Entamoeba histolytica hypothetical protein 0.016 0.1003 0.1003
Plasmodium falciparum eukaryotic translation initiation factor 4E 0.016 0.1003 1
Toxoplasma gondii thioredoxin reductase 0.0057 0.022 0.017
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.1343 1 1
Giardia lamblia hypothetical protein 0.016 0.1003 0.5
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.1343 1 1
Plasmodium falciparum glutathione reductase 0.0057 0.022 0.1779
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.016 0.1003 0.1003
Entamoeba histolytica hypothetical protein 0.0043 0.0116 0.0116
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.016 0.1003 0.1003
Entamoeba histolytica hypothetical protein 0.016 0.1003 0.1003
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.0776 0.8342
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.1343 1 1
Trypanosoma brucei Eukaryotic translation initiation factor 4E-4 0.016 0.1003 0.0958
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.0776 0.8342
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.0887 1
Leishmania major hypothetical protein, conserved 0.016 0.1003 0.1003
Trypanosoma cruzi Eukaryotic translation initiation factor 4E type 5, putative 0.016 0.1003 0.1003
Entamoeba histolytica translation initiation factor 4e, putative 0.016 0.1003 0.1003
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.2613 0.2576
Loa Loa (eye worm) eukaryotic translation initiation factor 4E-1 0.016 0.1003 0.0958
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.016 0.1003 0.1003
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0116 0.0066
Brugia malayi eukaryotic translation initiation factor 4E-1 0.016 0.1003 0.0958
Plasmodium falciparum thioredoxin reductase 0.0057 0.022 0.1779
Loa Loa (eye worm) eukaryotic translation initiation factor 4E type 3 0.016 0.1003 0.0958
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.0776 0.8342
Leishmania major eukaryotic translation initiation factor-like protein 0.1343 1 1
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.1343 1 1
Schistosoma mansoni hypothetical protein 0.0372 0.2613 0.2576
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.1343 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.0116 0.0116
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.016 0.1003 0.1003
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.022 0.017
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.016 0.1003 0.1003
Schistosoma mansoni hypothetical protein 0.0043 0.0116 0.0066
Plasmodium vivax translation initiation factor 4E, putative 0.016 0.1003 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.022 0.017
Brugia malayi hypothetical protein 0.0043 0.0116 0.0066
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.1343 1 1
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-4 0.016 0.1003 0.1003
Giardia lamblia Hypothetical protein 0.016 0.1003 0.5
Brugia malayi RNA, U transporter 1 0.0099 0.0538 0.0491
Trichomonas vaginalis conserved hypothetical protein 0.016 0.1003 0.1003
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.1343 1 1
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.016 0.1003 0.1003
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.0887 1
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.022 0.1779
Echinococcus multilocularis snurportin 1 0.0372 0.2613 0.2576
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.0776 0.8342
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.1343 1 1
Brugia malayi Eukaryotic translation initiation factor 4E type 3, putative 0.016 0.1003 0.0958
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.016 0.1003 0.1003
Onchocerca volvulus Putative eukaryotic translation initiation factor 4e 0.016 0.1003 0.5
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.1343 1 1
Brugia malayi Thioredoxin reductase 0.0057 0.022 0.017
Leishmania major trypanothione reductase 0.0057 0.022 0.022
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.016 0.1003 0.1003
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-3 0.016 0.1003 0.1003
Trypanosoma brucei trypanothione reductase 0.0057 0.022 0.017
Trypanosoma cruzi eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative 0.016 0.1003 0.1003
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0116 0.0066
Trypanosoma cruzi eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative 0.016 0.1003 0.1003
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.1343 1 1
Trichomonas vaginalis conserved hypothetical protein 0.016 0.1003 0.1003
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.016 0.1003 0.1003
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.1343 1 1
Trypanosoma brucei Eukaryotic translation initiation factor 4E-3 0.016 0.1003 0.0958
Brugia malayi glutathione reductase 0.0057 0.022 0.017
Trypanosoma brucei Eukaryotic translation initiation factor 4E-2 0.016 0.1003 0.0958
Entamoeba histolytica hypothetical protein 0.0043 0.0116 0.0116
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.016 0.1003 0.1003
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-4 0.016 0.1003 0.1003
Toxoplasma gondii hypothetical protein 0.016 0.1003 0.0958
Leishmania major eukaryotic translation initiation factor 4e, putative 0.016 0.1003 0.1003
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.0887 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.016 0.1003 0.1003
Giardia lamblia Hypothetical protein 0.016 0.1003 0.5
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.016 0.1003 0.1003
Entamoeba histolytica hypothetical protein 0.0043 0.0116 0.0116
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.022 0.022
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.022 0.017
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.016 0.1003 0.1003
Plasmodium vivax hypothetical protein, conserved 0.016 0.1003 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.0776 0.8342
Echinococcus granulosus snurportin 1 0.0372 0.2613 0.2576
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.1343 1 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.016 0.1003 0.1003
Echinococcus granulosus eukaryotic translation initiation factor 4E type 0.016 0.1003 0.0958
Loa Loa (eye worm) glutathione reductase 0.0057 0.022 0.017
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.016 0.1003 0.1003
Trypanosoma brucei Eukaryotic translation initiation factor 4E type 5 0.016 0.1003 0.0958
Trichomonas vaginalis conserved hypothetical protein 0.016 0.1003 0.1003
Giardia lamblia Translation elongation factor 0.016 0.1003 0.5
Entamoeba histolytica eukaryotic initiation factor 4E, putative 0.016 0.1003 0.1003
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0116 0.0066
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.016 0.1003 0.0958
Trichomonas vaginalis hypothetical protein 0.016 0.1003 0.1003
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.0887 1
Leishmania major eukaryotic translation initiation factor, putative 0.016 0.1003 0.1003
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.1343 1 1
Loa Loa (eye worm) translation initiation factor 4E 0.1343 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.495 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.47 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) -4.467 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
GI50 (functional) -4.426 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) -4.363 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) -4.19 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) -4.145 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 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 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

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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