Detailed information for compound 1675867

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.48 | Formula: C21H22FN3O5S
  • H donors: 1 H acceptors: 4 LogP: 2.11 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)OCc1ccc(cc1)F
  • InChi: 1S/C21H22FN3O5S/c1-2-20(26)23-18-7-9-19(10-8-18)31(28,29)25-13-11-24(12-14-25)21(27)30-15-16-3-5-17(22)6-4-16/h2-10H,1,11-15H2,(H,23,26)
  • InChiKey: FHKFISJKLJDQGA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor XIII, A1 polypeptide Starlite/ChEMBL References
Homo sapiens transglutaminase 1 Starlite/ChEMBL References
Homo sapiens transglutaminase 2 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
Mycobacterium ulcerans hypothetical protein 0.0129 0.3401 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0532 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0129 0.3401 0.5
Echinococcus multilocularis Transglutaminase 0.0129 0.3401 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0129 0.3401 1
Brugia malayi MH2 domain containing protein 0.0239 0.6782 1
Echinococcus granulosus Transglutaminase 0.0129 0.3401 1
Leishmania major DNA polymerase kappa, putative 0.0019 0 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0129 0.3401 1
Giardia lamblia Hypothetical protein 0.0129 0.3401 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0965 0.1423
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.0473 0.1391
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0239 0.6782 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0532 0.1565
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0129 0.3401 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0965 0.1423
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0239 0.6782 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0532 0.1565
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0965 0.1423
Schistosoma mansoni hypothetical protein 0.0129 0.3401 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0473 0.0697
Mycobacterium tuberculosis Conserved hypothetical protein 0.0129 0.3401 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Trichomonas vaginalis peptide N-glycanase, putative 0.0129 0.3401 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0473 0.0697
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0 0.5
Mycobacterium ulcerans transglutaminase family protein 0.0129 0.3401 1
Leishmania major DNA polymerase eta, putative 0.0019 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Brugia malayi Thioredoxin family protein 0.0129 0.3401 0.5015
Entamoeba histolytica hypothetical protein 0.0036 0.0532 1
Entamoeba histolytica hypothetical protein 0.0036 0.0532 1
Trypanosoma brucei unspecified product 0.0019 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0129 0.3401 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Brugia malayi hypothetical protein 0.0036 0.0532 0.0785
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0532 1
Mycobacterium leprae Conserved hypothetical protein 0.0129 0.3401 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0532 0.1565
Mycobacterium tuberculosis Long conserved protein 0.0129 0.3401 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0532 0.1565
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0 0.5
Mycobacterium ulcerans putative transglutaminase-like protein 0.0129 0.3401 1
Giardia lamblia Transglutaminase/protease, putative 0.0129 0.3401 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0965 0.1423

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of thrombin activated human TG3 by fluorescent transamidation assay ChEMBL. 22224594
IC50 (binding) = 0.054 uM Inhibition of human recombinant TG2 by fluorescent transamidation assay ChEMBL. 22224594
IC50 (binding) = 0.33 uM Inhibition of thrombin activated human F13a by fluorescent transamidation assay ChEMBL. 22224594
IC50 (binding) = 4.1 uM Inhibition of human recombinant TG1 by fluorescent transamidation assay ChEMBL. 22224594

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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