Detailed information for compound 590537

Basic information

Technical information
  • TDR Targets ID: 590537
  • Name: ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphe nyl)-2,7-dimethyl-xanthen-3-ylidene]ammonium chloride
  • MW: 464.984 | Formula: C27H29ClN2O3
  • H donors: 1 H acceptors: 1 LogP: 5.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNc1cc2oc3cc(=[NH+]CC)c(cc3c(c2cc1C)c1ccccc1C(=O)OC)C.[Cl-]
  • InChi: 1S/C27H28N2O3.ClH/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24;/h8-15,28H,6-7H2,1-5H3;1H/b29-23+;
  • InChiKey: GOVUVIWZMYRXMY-BTCGTBLPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethyl-3-xanthenylidene]ammonium chloride
  • ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethyl-xanthen-3-ylidene]azanium chloride
  • [9-(2-carbomethoxyphenyl)-6-(ethylamino)-2,7-dimethyl-xanthen-3-ylidene]-ethyl-ammonium chloride
  • ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium chloride

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
Echinococcus multilocularis protein dispatched 1 0.0049 0.0411 0.0408
Trypanosoma cruzi GMP reductase 0.04 0.4705 1
Schistosoma mansoni hypothetical protein 0.0042 0.0317 0.0667
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.022 0.2509 0.188
Trypanosoma cruzi GMP reductase 0.04 0.4705 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0354 0.0746
Schistosoma mansoni hypothetical protein 0.0042 0.0317 0.0667
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0431 0.0911
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0395 0.465 0.9795
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0175 0.1945 0.4134
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0395 0.465 1
Echinococcus multilocularis expressed conserved protein 0.0095 0.0967 0.0965
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0354 0.0746
Schistosoma mansoni hypothetical protein 0.0042 0.0317 0.0667
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.04 0.4705 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0101 0.1042 0.104
Schistosoma mansoni patched 1 0.0043 0.0336 0.0708
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.04 0.4705 0.4704
Echinococcus granulosus Protein patched homolog 1 0.0043 0.0336 0.0708
Loa Loa (eye worm) hypothetical protein 0.0053 0.0455 0.0962
Loa Loa (eye worm) hypothetical protein 0.0043 0.0336 0.0708
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0336 0.5
Schistosoma mansoni hypothetical protein 0.0042 0.0317 0.0667
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.04 0.4705 1
Trypanosoma brucei GMP reductase 0.04 0.4705 1
Brugia malayi N-terminal motif family protein 0.0185 0.2074 0.4409
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0233 0.0495
Echinococcus granulosus Niemann Pick C1 protein 0.0144 0.1574 0.334
Echinococcus granulosus Niemann Pick C1 protein 0.0101 0.1042 0.2211
Echinococcus multilocularis protein patched 0.0043 0.0336 0.0333
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.04 0.4705 1
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0175 0.1945 0.4134
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.0336 0.0333
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0003 0.0006
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0003 0.0006
Loa Loa (eye worm) hypothetical protein 0.0051 0.0431 0.0911
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0101 0.1042 0.5
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.0336 0.0708
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0431 0.0917
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.04 0.4705 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.1042 0.2211
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0431 0.0917
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.04 0.4705 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0185 0.2074 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0101 0.1042 0.2215
Echinococcus multilocularis Niemann Pick C1 protein 0.0144 0.1574 0.1571
Brugia malayi CHE-14 protein 0.0043 0.0336 0.0714
Schistosoma mansoni hypothetical protein 0.0035 0.0233 0.0489
Brugia malayi hypothetical protein 0.0025 0.0107 0.0228
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.0336 0.0708
Loa Loa (eye worm) IMP dehydrogenase 1 0.04 0.4705 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0354 0.0746
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.04 0.4705 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.04 0.4705 0.5
Loa Loa (eye worm) GMP reductase 0.0175 0.1945 0.4131
Leishmania major guanosine monophosphate reductase 0.04 0.4705 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0354 0.0746
Toxoplasma gondii IMP dehydrogenas 0.04 0.4705 1
Leishmania major inosine-5-monophosphate dehydrogenase 0.04 0.4705 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0354 0.0746
Loa Loa (eye worm) hypothetical protein 0.0185 0.2074 0.4405
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.04 0.4705 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0354 0.0351
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.04 0.4705 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0354 0.0746
Loa Loa (eye worm) hypothetical protein 0.0035 0.0233 0.0489
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0354 0.0351
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0102 0.1062 0.2251
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0354 0.0752
Echinococcus granulosus expressed conserved protein 0.0095 0.0967 0.2051
Loa Loa (eye worm) hypothetical protein 0.0025 0.0107 0.0222
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0395 0.465 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.04 0.4705 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.04 0.4705 1
Brugia malayi GMP reductase 0.0175 0.1945 0.4134

Activities

No activities found for this compound.

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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