Detailed information for compound 54945

Basic information

Technical information
  • TDR Targets ID: 54945
  • Name: 2-[[amino(morpholin-4-yl)phosphoryl]oxymethyl ]-5-methoxy-1-methylindole-4,7-dione
  • MW: 369.31 | Formula: C15H20N3O6P
  • H donors: 1 H acceptors: 3 LogP: -1.15 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1=CC(=O)c2c(C1=O)cc(n2C)COP(=O)(N1CCOCC1)N
  • InChi: 1S/C15H20N3O6P/c1-17-10(9-24-25(16,21)18-3-5-23-6-4-18)7-11-14(17)12(19)8-13(22-2)15(11)20/h7-8H,3-6,9H2,1-2H3,(H2,16,21)
  • InChiKey: CASFAWYIRGWZRI-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[[amino(morpholino)phosphoryl]oxymethyl]-5-methoxy-1-methyl-indole-4,7-dione
  • 2-[[amino(morpholino)phosphoryl]oxymethyl]-5-methoxy-1-methylindole-4,7-dione
  • 2-[[azanyl(morpholin-4-yl)phosphoryl]oxymethyl]-5-methoxy-1-methyl-indole-4,7-dione
  • 2-[[amino(morpholino)phosphoryl]oxymethyl]-5-methoxy-1-methyl-indole-4,7-quinone
  • 2-[(amino-morpholin-4-ylphosphoryl)oxymethyl]-5-methoxy-1-methylindole-4,7-dione
  • 2-[(amino-morpholino-phosphoryl)oxymethyl]-5-methoxy-1-methyl-indole-4,7-dione
  • 2-[(amino-morpholinophosphoryl)oxymethyl]-5-methoxy-1-methylindole-4,7-dione
  • 2-[(amino-morpholino-phosphoryl)oxymethyl]-5-methoxy-1-methyl-indole-4,7-quinone
  • 2-[(amino-morpholin-4-yl-phosphoryl)oxymethyl]-5-methoxy-1-methyl-indole-4,7-dione

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
Leishmania major asparaginyl-tRNA synthetase, putative 0.0021 0.0452 0.351
Echinococcus granulosus glutaminyl tRNA synthetase 0.0054 0.3789 1
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0029 0.1287 0.1287
Loa Loa (eye worm) glutaminyl-tRNA synthetase 0.0075 0.5981 1
Leishmania major isoleucyl-tRNA synthetase, putative 0.0029 0.1287 1
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0104 0.8927 1
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0029 0.1287 0.2049
Entamoeba histolytica glutaminyl-tRNA synthetase, putative 0.0038 0.2193 1
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0029 0.1287 1
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0104 0.8927 1
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0029 0.1287 1
Trypanosoma cruzi asparaginyl-tRNA synthetase, putative 0.0021 0.0452 0.351
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0104 0.8927 1
Trypanosoma brucei asparaginyl-tRNA synthetase, putative 0.0021 0.0452 0.351
Trichomonas vaginalis glutaminyl-tRNA synthetase, putative 0.0038 0.2193 1
Echinococcus multilocularis glutaminyl tRNA synthetase 0.0054 0.3789 1
Onchocerca volvulus 0.0023 0.0643 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.1448 0.1508
Mycobacterium tuberculosis Possible DNA glycosylase 0.0104 0.8927 1
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0029 0.1287 0.1207
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0029 0.1287 1
Brugia malayi glutaminyl-tRNA synthetase 0.0075 0.5981 1
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.0029 0.1287 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.1287 0.1207
Chlamydia trachomatis isoleucine--tRNA ligase 0.0029 0.1287 0.5
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0104 0.8927 1
Treponema pallidum isoleucyl-tRNA synthetase 0.0029 0.1287 0.5
Giardia lamblia Glutaminyl-tRNA synthetase 0.0038 0.2193 1
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0104 0.8927 1
Schistosoma mansoni glutaminyl-tRNA synthetase (glutamine--tRNA ligase) (glnrs) 0.0054 0.3789 1
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0029 0.1287 0.2049

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 10 uM Growth inhibitory activity against PaCa-2 human solid tumor cell line using MTT assay ChEMBL. 12139465
GI50 (functional) = 10 uM Growth inhibitory activity against UMUC3 human solid tumor cell line using MTT assay ChEMBL. 12139465
GI50 (functional) = 10 uM Growth inhibitory activity against PaCa-2 human solid tumor cell line using MTT assay ChEMBL. 12139465
GI50 (functional) = 10 uM Growth inhibitory activity against UMUC3 human solid tumor cell line using MTT assay ChEMBL. 12139465
GI50 (functional) = 12 uM Growth inhibitory activity against A498-2LM human solid tumor cell line using MTT assay ChEMBL. 12139465
GI50 (functional) = 12 uM Growth inhibitory activity against A498-2LM human solid tumor cell line using MTT assay ChEMBL. 12139465
GI50 (functional) = 13 uM Growth inhibitory activity against human MDA-231 cell line using MTT assay. ChEMBL. 12139465
GI50 (functional) = 13 uM Growth inhibitory activity against human MDA-231 cell line using MTT assay. ChEMBL. 12139465
GI50 (functional) = 14 uM Growth inhibitory activity against human PC-3 cell line using MTT assay. ChEMBL. 12139465
GI50 (functional) = 14 uM Growth inhibitory activity against human PC-3 cell line using MTT assay. ChEMBL. 12139465
GI50 (functional) = 15 uM Growth inhibitory activity against HT-29 human solid tumor cell line using MTT assay ChEMBL. 12139465
GI50 (functional) = 15 uM Growth inhibitory activity against HT-29 human solid tumor cell line using MTT assay ChEMBL. 12139465
GI50 (functional) = 45 uM Growth inhibitory activity against A549 human solid tumor cell line using MTT assay ChEMBL. 12139465
GI50 (functional) = 45 uM Growth inhibitory activity against A549 human solid tumor cell line using MTT assay ChEMBL. 12139465
k cat (binding) = 4.9 s-1 Kinetic parameter Kcat of the compound was reported against DT-diaphorase ChEMBL. 12139465
k cat (binding) = 4.9 s-1 Kinetic parameter Kcat of the compound was reported against DT-diaphorase ChEMBL. 12139465
Km (binding) = 2.8 uM Ability of compound to act as substrate for human DT-diaphorase (DTD) was determined, expressed as kinetic parameter KM ChEMBL. 12139465
Km (binding) = 2.8 uM Ability of compound to act as substrate for human DT-diaphorase (DTD) was determined, expressed as kinetic parameter KM ChEMBL. 12139465
LC99 (functional) > 100 uM Inhibitory concentration that reduces clonogenic survival by 2 log units (99%) 2-hour after drug treatment in HT-29 human colon carcinoma cell line. ChEMBL. 12139465
LC99 (functional) > 100 uM Inhibitory concentration that reduces clonogenic survival by 2 log units (99%) 2-hour after drug treatment in BE human colon carcinoma cell line. ChEMBL. 12139465
LC99 (functional) > 100 uM Inhibitory concentration that reduces clonogenic survival by 2 log units (99%) 2-hour after drug treatment in HT-29 human colon carcinoma cell line. ChEMBL. 12139465
LC99 (functional) > 100 uM Inhibitory concentration that reduces clonogenic survival by 2 log units (99%) 2-hour after drug treatment in BE human colon carcinoma cell line. ChEMBL. 12139465
NA (functional) 0 Selectivity ratio of LC99 of BE to LC99 of HT-29; Not applicable ChEMBL. 12139465
T1/2 (ADMET) = 659 min Half life of the compound was determined in presence of sodium dimethyldithiocarbamate ChEMBL. 12502368
T1/2 (ADMET) = 716 min Half life of the compound was determined in presence of glutathione ChEMBL. 12502368
Vmax (binding) = 0.045 uM s-1 Kinetic parameter Vmax of the compound was reported against DT-diaphorase ChEMBL. 12139465
Vmax (binding) = 0.045 uM s-1 Kinetic parameter Vmax of the compound was reported against DT-diaphorase ChEMBL. 12139465

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.
 
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External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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