Detailed information for compound 1563645

Basic information

Technical information
  • TDR Targets ID: 1563645
  • Name: 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl- (3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino] acetic acid
  • MW: 416.454 | Formula: C18H20N6O4S
  • H donors: 2 H acceptors: 5 LogP: -0.16 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN(c1snc(n1)n1cncc1)CCCNCc1ccc2c(c1)OCO2
  • InChi: 1S/C18H20N6O4S/c25-16(26)10-23(18-21-17(22-29-18)24-7-5-20-11-24)6-1-4-19-9-13-2-3-14-15(8-13)28-12-27-14/h2-3,5,7-8,11,19H,1,4,6,9-10,12H2,(H,25,26)
  • InChiKey: UVSSHRFRUXVRGA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-[3-(1-imidazolyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
  • 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]ethanoic acid

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 granulosus eukaryotic initiation factor 4A III 0.0097 0.3823 0.3823
Onchocerca volvulus 0.0223 1 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0223 1 1
Onchocerca volvulus Deterin homolog 0.0223 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0097 0.3823 0.3823
Echinococcus granulosus inhibitor of apoptosis protein 0.0223 1 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0097 0.3823 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0097 0.3823 1
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0223 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0097 0.3823 0.3823
Schistosoma mansoni hypothetical protein 0.0223 1 1
Loa Loa (eye worm) hypothetical protein 0.0223 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0097 0.3823 1
Loa Loa (eye worm) hypothetical protein 0.0223 1 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0097 0.3823 1
Treponema pallidum ATP-dependent RNA helicase 0.0097 0.3823 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0097 0.3823 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0097 0.3823 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0097 0.3823 1
Schistosoma mansoni inhibitor of apoptosis protein 0.0223 1 1
Echinococcus granulosus eukaryotic initiation factor 4A 0.0097 0.3823 0.3823
Brugia malayi MH2 domain containing protein 0.0118 0.487 0.487
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.487 0.487
Loa Loa (eye worm) hypothetical protein 0.0097 0.3823 0.3823
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0097 0.3823 1
Echinococcus multilocularis inhibitor of apoptosis protein 0.0223 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0097 0.3823 1
Brugia malayi eukaryotic initiation factor 4A 0.0097 0.3823 0.3823
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.487 0.487
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0097 0.3823 1
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0223 1 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0097 0.3823 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0097 0.3823 0.3823
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0 0.5
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0223 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0097 0.3823 0.3823
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0097 0.3823 1
Plasmodium vivax RNA helicase-1, putative 0.0097 0.3823 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0097 0.3823 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 100 uM Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay ChEMBL. 21986586
EC50 (binding) > 100 uM Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay ChEMBL. 21986586
EC50 (binding) > 100 uM Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay ChEMBL. 21986586
Inhibition (binding) < 50 % Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin-induced nitric oxide production at 100 uM incubated for 24 hrs measured after 18 hrs of ionomycin challenge by 2,3-diaminonaphthalene assay ChEMBL. 21986586
Inhibition (binding) < 50 % Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation at 100 uM after 18 hrs by 2,3-diaminonapthalene assay ChEMBL. 21986586
Inhibition (binding) < 50 % Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production at 100 uM incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay ChEMBL. 21986586

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

1 literature reference was collected for this gene.

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