Detailed information for compound 136038

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 544.439 | Formula: C24H19F3N6O6
  • H donors: 2 H acceptors: 6 LogP: 2.15 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1cccc(c1)NC(=O)NC(=O)N1CCN(CC1)C(=O)CN1c2ccc(cc2C(=O)C1=O)OC(F)(F)F
  • InChi: 1S/C24H19F3N6O6/c25-24(26,27)39-16-4-5-18-17(11-16)20(35)21(36)33(18)13-19(34)31-6-8-32(9-7-31)23(38)30-22(37)29-15-3-1-2-14(10-15)12-28/h1-5,10-11H,6-9,13H2,(H2,29,30,37,38)
  • InChiKey: JAZJLNXAVOCTBQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Brugia malayi hypothetical protein 0.004 0.0521 0.1372
Trypanosoma brucei ribonuclease H1 0.0103 0.2677 0.1665
Schistosoma mansoni lipoxygenase 0.0043 0.0606 0.0606
Trypanosoma cruzi ribonuclease H1, putative 0.0103 0.2677 0.5
Schistosoma mansoni phosphoglucomutase 0.0078 0.1828 0.1828
Schistosoma mansoni phosphoglucomutase 0.0078 0.1828 0.1828
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0134 0.3737 0.3737
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0079 0.1854 0.5
Schistosoma mansoni phosphoglucomutase 0.0055 0.1005 0.1005
Trichomonas vaginalis ribonuclease H1, putative 0.0079 0.1854 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0066 0.1398 0.3724
Loa Loa (eye worm) hypothetical protein 0.0134 0.3737 1
Brugia malayi RNase H family protein 0.0055 0.1005 0.2671
Toxoplasma gondii ribonuclease HI protein 0.0079 0.1854 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0068 0.1466 0.3908
Leishmania major ribonuclease H1, putative 0.0079 0.1854 0.5
Giardia lamblia Ribonuclease H 0.0079 0.1854 0.5
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0134 0.3737 1
Echinococcus granulosus ribonuclease H1 0.0078 0.1828 0.3904
Loa Loa (eye worm) hypothetical protein 0.004 0.0521 0.1372
Onchocerca volvulus Ribonuclease H1 homolog 0.0055 0.1005 1
Trypanosoma brucei RNA helicase, putative 0.0316 1 1
Treponema pallidum ribonuclease H (rnhA) 0.0079 0.1854 0.5
Brugia malayi hypoxia-induced factor 1 0.0037 0.0413 0.1083
Echinococcus multilocularis ribonuclease H1 0.0078 0.1828 0.3904
Brugia malayi RNase H family protein 0.0103 0.2677 0.7158
Loa Loa (eye worm) hypoxia-induced factor 1 0.0037 0.0413 0.1083
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0134 0.3737 1
Brugia malayi RNase H family protein 0.0055 0.1005 0.2671
Echinococcus granulosus tumor protein p63 0.0084 0.2013 0.4495
Trypanosoma cruzi ribonuclease H1, putative 0.0103 0.2677 0.5
Echinococcus multilocularis tumor protein p63 0.0084 0.2013 0.4495
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0134 0.3737 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.3737 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0134 0.3737 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0134 0.3737 0.3737
Schistosoma mansoni dopamine-beta-monooxygenase 0.0253 0.7855 0.7855

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 26 % Inhibition of human leucocyte elastase at 20 ug/mL ChEMBL. 11086715
Inhibition (binding) = 26 % Inhibition of human leucocyte elastase at 20 ug/mL ChEMBL. 11086715
Inhibition (binding) = 57 % Inhibition of human plasmin at 20 ug/mL ChEMBL. 11086715
Inhibition (binding) = 57 % Inhibition of human plasmin at 20 ug/mL ChEMBL. 11086715
Inhibition (binding) = 77 % Inhibition of human Serine protease chymotrypsin at 20 ug/mL ChEMBL. 11086715
Inhibition (binding) = 77 % Inhibition of human Serine protease chymotrypsin at 20 ug/mL ChEMBL. 11086715

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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