Detailed information for compound 1028108

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.383 | Formula: C20H19N3O3
  • H donors: 1 H acceptors: 3 LogP: 2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCn1c(=O)n(c2c1cccc2)Cc1cccc2c1n(C)cc2
  • InChi: 1S/C20H19N3O3/c1-21-11-9-14-5-4-6-15(19(14)21)13-23-17-8-3-2-7-16(17)22(20(23)26)12-10-18(24)25/h2-9,11H,10,12-13H2,1H3,(H,24,25)
  • InChiKey: TZCAASKTWHNUDD-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 chymase 1, mast cell Starlite/ChEMBL References
Homo sapiens cathepsin G Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni cercarial elastase (S01 family) cathepsin G 255 aa 209 aa 25.8 %
Brugia malayi Trypsin family protein chymase 1, mast cell 247 aa 295 aa 24.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0 0.5
Toxoplasma gondii exonuclease III APE 0.0021 0 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0142 1 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Brugia malayi TAR-binding protein 0.0142 1 1
Schistosoma mansoni tar DNA-binding protein 0.0142 1 1
Loa Loa (eye worm) RNA binding protein 0.0142 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0142 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0142 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0142 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0142 1 1
Schistosoma mansoni tar DNA-binding protein 0.0142 1 1
Schistosoma mansoni tar DNA-binding protein 0.0142 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0142 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0142 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 nM Inhibition of human cathepsin G after 1 hr by fluorometric assay ChEMBL. 21733690
IC50 (binding) = 620 nM Inhibition of human chymase after 1 hr by fluorometric assay ChEMBL. 21733690

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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