Detailed information for compound 105694

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 460.838 | Formula: C17H14ClF3N5O3S-
  • H donors: 2 H acceptors: 5 LogP: 1.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CCN(C1)c1cc(c2c(n1)n(cc(c2=O)C(=O)O)c1nccs1)C(F)(F)F.[Cl-]
  • InChi: 1S/C17H14F3N5O3S.ClH/c18-17(19,20)10-5-11(24-3-1-8(21)6-24)23-14-12(10)13(26)9(15(27)28)7-25(14)16-22-2-4-29-16;/h2,4-5,7-8H,1,3,6,21H2,(H,27,28);1H/p-1
  • InChiKey: LMXJICIZMKPYPF-UHFFFAOYSA-M  


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
Plasmodium falciparum plasmepsin VI 0.0196 0.048 0.0999
Loa Loa (eye worm) hypothetical protein 0.0116 0.0024 0.0024
Brugia malayi hypothetical protein 0.0115 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.012 0.0046 0.0046
Echinococcus multilocularis Mastin 0.0115 0.0018 0.0064
Loa Loa (eye worm) hypothetical protein 0.0205 0.0536 0.0536
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0115 0.0018 0.0018
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0115 0.0018 0.0064
Loa Loa (eye worm) hypothetical protein 0.0115 0.0018 0.0018
Onchocerca volvulus 0.0372 0.1493 1
Echinococcus granulosus Mastin 0.0115 0.0018 0.0064
Loa Loa (eye worm) hypothetical protein 0.0205 0.0536 0.0536
Schistosoma mansoni memapsin-2 (A01 family) 0.012 0.0046 0.0104
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0205 0.0536 0.1962
Brugia malayi Trypsin-like protease protein 5 0.0115 0.0018 0.0018
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.012 0.0046 0.0104
Plasmodium falciparum plasmepsin IX 0.028 0.0963 0.2112
Echinococcus granulosus transmembrane protease serine 3 0.0115 0.0018 0.0064
Brugia malayi Protein kinase domain containing protein 0.0372 0.1493 0.1493
Loa Loa (eye worm) trypsin family protein 0.0115 0.0018 0.0018
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.012 0.0046 0.0104
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0372 0.1493 0.3331
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.012 0.0046 0.0104
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.012 0.0046 0.0104
Loa Loa (eye worm) hypothetical protein 0.0115 0.0018 0.0018
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0196 0.048 0.3172
Loa Loa (eye worm) aspartic protease BmAsp-1 0.012 0.0046 0.0046
Schistosoma mansoni cathepsin D (A01 family) 0.0575 0.2657 1
Brugia malayi Trypsin family protein 0.0115 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.012 0.0046 0.0046
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0196 0.048 0.048
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.1854 1 1
Echinococcus multilocularis transmembrane protease serine 3 0.0115 0.0018 0.0064
Loa Loa (eye worm) aspartyl protease 6 0.012 0.0046 0.0046
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.012 0.0046 0.0104
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0196 0.048 0.1186
Brugia malayi Integrin beta pat-3 precursor 0.0303 0.1097 0.1097
Plasmodium falciparum plasmepsin I 0.0196 0.048 0.0999
Plasmodium falciparum plasmepsin X 0.028 0.0963 0.2112
Loa Loa (eye worm) integrin alpha pat-2 0.0228 0.0667 0.0667
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0115 0.0018 0.0064
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.012 0.0046 0.0104
Loa Loa (eye worm) TK/ROR protein kinase 0.0372 0.1493 0.1493
Plasmodium vivax aspartyl proteinase, putative 0.0196 0.048 0.0999
Brugia malayi Pepsin A precursor 0.012 0.0046 0.0046
Plasmodium vivax aspartyl protease, putative 0.028 0.0963 0.2112
Echinococcus granulosus tissue type plasminogen activator 0.0372 0.1493 1
Toxoplasma gondii aspartyl protease ASP1 0.0196 0.048 0.1186
Echinococcus multilocularis integrin beta 2 0.0225 0.0646 0.4297
Toxoplasma gondii kringle domain-containing protein 0.0372 0.1493 0.3958
Schistosoma mansoni hypothetical protein 0.0372 0.1493 0.5588
Brugia malayi Trypsin family protein 0.0115 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0115 0.0018 0.0018
Loa Loa (eye worm) integrin beta-2 0.0303 0.1097 0.1097
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.012 0.0046 0.0104
Echinococcus granulosus enteropeptidase 0.0115 0.0018 0.0064
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0196 0.048 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0196 0.048 0.1748
Echinococcus multilocularis enteropeptidase 0.0115 0.0018 0.0064
Echinococcus multilocularis glycoprotein Antigen 5 0.0115 0.0018 0.0064
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0205 0.0536 0.1962
Plasmodium vivax plasmepsin IV, putative 0.0196 0.048 0.0999
Onchocerca volvulus 0.012 0.0046 0.0187
Brugia malayi aspartic protease BmAsp-2, identical 0.012 0.0046 0.0046
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0115 0.0018 0.0064
Trypanosoma cruzi hypothetical protein, conserved 0.0372 0.1493 0.5
Schistosoma mansoni integrin alpha 0.0148 0.0207 0.0715
Echinococcus multilocularis tissue type plasminogen activator 0.0372 0.1493 1
Plasmodium vivax aspartyl protease, putative 0.028 0.0963 0.2112
Loa Loa (eye worm) hypothetical protein 0.0115 0.0018 0.0018
Brugia malayi Integrin alpha pat-2 precursor 0.0148 0.0207 0.0207
Leishmania major hypothetical protein, conserved 0.0372 0.1493 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0372 0.1493 0.3331
Schistosoma mansoni integrin beta subunit 0.0179 0.0382 0.1379
Loa Loa (eye worm) hypothetical protein 0.0372 0.1493 0.1493
Echinococcus granulosus integrin beta 2 0.0225 0.0646 0.4297
Plasmodium falciparum plasmepsin V 0.0877 0.4391 1
Onchocerca volvulus 0.012 0.0046 0.0187
Brugia malayi Kringle domain containing protein 0.0372 0.1493 0.1493
Toxoplasma gondii aspartyl protease ASP5 0.0757 0.3703 1
Brugia malayi hypothetical protein 0.012 0.0046 0.0046
Brugia malayi hypothetical protein 0.012 0.0046 0.0046
Brugia malayi aspartic protease BmAsp-1, identical 0.012 0.0046 0.0046
Brugia malayi Eukaryotic aspartyl protease family protein 0.012 0.0046 0.0046
Mycobacterium ulcerans hypothetical protein 0.0115 0.0018 0.5
Brugia malayi Trypsin family protein 0.0205 0.0536 0.0536
Onchocerca volvulus 0.0205 0.0536 0.3511
Echinococcus granulosus glycoprotein Antigen 5 0.0115 0.0018 0.0064
Toxoplasma gondii aspartyl protease ASP3 0.028 0.0963 0.2509
Plasmodium vivax plasmepsin V, putative 0.0877 0.4391 1
Brugia malayi Trypsin family protein 0.0115 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0196 0.048 0.048
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0115 0.0018 0.0064
Schistosoma mansoni cathepsin D (A01 family) 0.0575 0.2657 1
Plasmodium falciparum plasmepsin IV 0.0196 0.048 0.0999
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0196 0.048 0.3172
Loa Loa (eye worm) hypothetical protein 0.0115 0.0018 0.0018
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.012 0.0046 0.0104
Plasmodium falciparum plasmepsin II 0.0196 0.048 0.0999

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.098 ug ml-1 Cytotoxic activity against murine P388 leukemia cells ChEMBL. 15056007

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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