Detailed information for compound 1589594

Basic information

Technical information
  • TDR Targets ID: 1589594
  • Name: 4-[(3,4,5-trimethoxyphenoxy)methyl]pyrrolo[1, 2-a]quinoxaline
  • MW: 364.395 | Formula: C21H20N2O4
  • H donors: 0 H acceptors: 1 LogP: 4.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OCc2nc3ccccc3n3c2ccc3)cc(c1OC)OC
  • InChi: 1S/C21H20N2O4/c1-24-19-11-14(12-20(25-2)21(19)26-3)27-13-16-18-9-6-10-23(18)17-8-5-4-7-15(17)22-16/h4-12H,13H2,1-3H3
  • InChiKey: BEJCRZZFAIBPOP-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • AIDS-181144
  • AIDS181144
  • Pyrrolo[1,2-a]quinoxaline, 4-[(3,4,5-trimethoxyphenoxy)methyl]-
  • NSC710404
  • NCI60_038853

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
Brugia malayi Pyruvate kinase, M2 isozyme 0.0581 0.7954 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0103 0.0112
Plasmodium vivax pyruvate kinase 2, putative 0.0298 0.3962 0.4971
Trichomonas vaginalis pyruvate kinase, putative 0.0581 0.7954 1
Loa Loa (eye worm) pyruvate kinase 0.0581 0.7954 1
Echinococcus multilocularis microtubule associated protein 2 0.0726 1 1
Onchocerca volvulus Pyruvate kinase homolog 0.0581 0.7954 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0405 0.5472 0.6874
Mycobacterium ulcerans hypothetical protein 0.0243 0.3182 0.399
Chlamydia trachomatis PTS system PEP phosphotransferase 0.0243 0.3182 0.399
Brugia malayi pyruvate kinase 0.0122 0.148 0.1753
Echinococcus multilocularis pyruvate kinase 0.0581 0.7954 0.6612
Leishmania major pyruvate phosphate dikinase, putative 0.0243 0.3182 0.3922
Trichomonas vaginalis pyruvate kinase, putative 0.0581 0.7954 1
Entamoeba histolytica pyruvate kinase, putative 0.0405 0.5472 1
Plasmodium falciparum pyruvate kinase 0.0581 0.7954 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.0581 0.7954 1
Schistosoma mansoni pyruvate kinase 0.0581 0.7954 0.6612
Trypanosoma cruzi pyruvate kinase 2, putative 0.0581 0.7954 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0103 0.0112
Echinococcus multilocularis pyruvate kinase 0.0581 0.7954 0.6612
Echinococcus granulosus pyruvate kinase 0.0581 0.7954 0.6612
Trypanosoma cruzi pyruvate kinase 2, putative 0.0581 0.7954 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0103 0.0112
Mycobacterium ulcerans pyruvate phosphate dikinase 0.0243 0.3182 0.399
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0103 0.0112
Loa Loa (eye worm) hypothetical protein 0.0025 0.0103 0.0112
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0103 0.0112
Mycobacterium leprae PROBABLE PYRUVATE, PHOSPHATE DIKINASE PPDK 0.0243 0.3182 0.3922
Mycobacterium ulcerans pyruvate kinase 0.0581 0.7954 1
Chlamydia trachomatis pyruvate kinase 0.0581 0.7954 1
Leishmania major pyruvate kinase 0.0581 0.7954 1
Trypanosoma brucei pyruvate kinase 1, putative 0.0581 0.7954 1
Schistosoma mansoni pyruvate kinase 0.0581 0.7954 0.6612
Entamoeba histolytica pyruvate phosphate dikinase 0.0243 0.3182 0.5735
Mycobacterium tuberculosis Conserved hypothetical protein 0.0243 0.3182 0.4001
Trypanosoma brucei pyruvate kinase 1 0.0581 0.7954 1
Treponema pallidum pyruvate phosphate dikinase 0.0243 0.3182 0.5
Mycobacterium leprae Probable pyruvate kinase PykA 0.0581 0.7954 1
Wolbachia endosymbiont of Brugia malayi pyruvate phosphate dikinase 0.0243 0.3182 0.5
Toxoplasma gondii pyruvate kinase PyK1 0.0581 0.7954 1
Loa Loa (eye worm) pyruvate kinase 0.0581 0.7954 1
Loa Loa (eye worm) pyruvate kinase 0.0581 0.7954 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0103 0.0112
Plasmodium vivax pyruvate kinase, putative 0.0581 0.7954 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0581 0.7954 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0103 0.0112
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0014 0.0018
Giardia lamblia Pyruvate kinase 0.0298 0.3962 0.1633
Echinococcus granulosus pyruvate kinase 0.0581 0.7954 0.6612
Onchocerca volvulus Pyruvate kinase homolog 0.0581 0.7954 1
Plasmodium falciparum pyruvate kinase 2 0.0298 0.3962 0.4971
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0103 0.013
Loa Loa (eye worm) pyruvate kinase 0.0122 0.148 0.1845
Giardia lamblia Pyruvate kinase 0.0581 0.7954 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0103 0.0112
Schistosoma mansoni microtubule-associated protein tau 0.0726 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0103 0.013
Mycobacterium ulcerans hypothetical protein 0.0025 0.0103 0.0112
Onchocerca volvulus Pyruvate kinase homolog 0.0581 0.7954 1
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0176 0.2233 0.2713
Mycobacterium tuberculosis Probable pyruvate, phosphate dikinase PpdK 0.0243 0.3182 0.4001
Loa Loa (eye worm) hypothetical protein 0.0581 0.7954 1
Leishmania major pyruvate kinase 0.0581 0.7954 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.5472 0.6874
Echinococcus multilocularis pyruvate kinase 0.0459 0.6226 0.375
Brugia malayi pyruvate kinase, muscle isozyme 0.0122 0.148 0.1753
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0103 0.0112

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.616 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) -5.252 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) -5.029 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) -4.998 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) -4.713 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) -4.686 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) -4.666 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) -4.606 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) -4.552 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) -4.328 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) -4.253 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

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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