Detailed information for compound 336103

Basic information

Technical information
  • TDR Targets ID: 336103
  • Name: 2-[imidazo[1,2-d][1,2,4]thiadiazol-3-yl-[6-[( 2-nitrophenyl)sulfonylamino]hexyl]amino]aceti c acid
  • MW: 482.534 | Formula: C18H22N6O6S2
  • H donors: 2 H acceptors: 8 LogP: 3.63 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN(c1nsc2n1ccn2)CCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
  • InChi: 1S/C18H22N6O6S2/c25-16(26)13-22(17-21-31-18-19-10-12-23(17)18)11-6-2-1-5-9-20-32(29,30)15-8-4-3-7-14(15)24(27)28/h3-4,7-8,10,12,20H,1-2,5-6,9,11,13H2,(H,25,26)
  • InChiKey: NCXBWLQKBKSTHD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-imidazo[1,2-d][1,2,4]thiadiazolyl-[6-[(2-nitrophenyl)sulfonylamino]hexyl]amino]acetic acid
  • 2-[imidazo[1,2-d][1,2,4]thiadiazol-3-yl-[6-[(2-nitrophenyl)sulfonylamino]hexyl]amino]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens transglutaminase 1 Starlite/ChEMBL References
Homo sapiens coagulation factor XIII, A1 polypeptide Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131468 All targets in OG5_131468
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 e3 ubiquitin protein ligase siah1 0.1405 0.5 0.5
Echinococcus granulosus e3 ubiquitin protein ligase siah1 0.1405 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1405 0.5 0.5
Schistosoma mansoni ubiquitin ligase sina (ec 6.3.2.-) (seven in absentia homolog)(smsina) 0.1405 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.62 uM In vitro inhibitory concentration of compound against factor XIIIa ChEMBL. 15801818
IC50 (binding) = 0.62 uM In vitro inhibitory concentration of compound against factor XIIIa ChEMBL. 15801818
IC50 (binding) = 17 uM Inhibitory concentration against guinea pig liver transglutaminase ChEMBL. 15801818
IC50 (binding) = 17 uM Inhibitory concentration against guinea pig liver transglutaminase ChEMBL. 15801818
Ki (binding) = 4500 1/M.s Second-order rate constant (ki/Ki) for inactivation of factor XIIIa was measured ChEMBL. 15801818
Ki (binding) = 4500 1/M.s Second-order rate constant (ki/Ki) for inactivation of factor XIIIa was measured ChEMBL. 15801818
Ratio (binding) = 27 Ratio of inhibition of guinea pig liver transglutaminase to factor XIIIa ChEMBL. 15801818
Solubility = 0.38 mg ml-1 Solubility of the compound at pH 7.4 was determined ChEMBL. 15801818

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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