Detailed information for compound 980604

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.275 | Formula: C21H17BrN2O4
  • H donors: 2 H acceptors: 2 LogP: 3.93 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc2c(c1)c(C1=C(Br)C(=O)NC1=O)c([nH]2)c1ccc(cc1)OC
  • InChi: 1S/C21H17BrN2O4/c1-3-28-13-8-9-15-14(10-13)16(17-18(22)21(26)24-20(17)25)19(23-15)11-4-6-12(27-2)7-5-11/h4-10,23H,3H2,1-2H3,(H,24,25,26)
  • InChiKey: YREDKUQTRZUROS-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
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0057 0.0038 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0067 0.0211 0.0375
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0113 0.1057 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0113 0.1057 0.5
Loa Loa (eye worm) hypothetical protein 0.0181 0.2312 0.2312
Echinococcus multilocularis caspase 0.0255 0.3679 0.655
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0057 0.0038 0.5
Plasmodium vivax metacaspase 1, putative 0.0113 0.1057 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0113 0.1057 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0113 0.1057 0.5
Trypanosoma cruzi metacaspase 5, putative 0.0113 0.1057 0.133
Schistosoma mansoni glutamate receptor NMDA 0.0067 0.0211 0.0573
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0113 0.1057 0.5
Echinococcus granulosus glutamate receptor 2 0.0067 0.0211 0.0375
Echinococcus multilocularis nmda type glutamate receptor 0.0092 0.0673 0.1198
Loa Loa (eye worm) hypothetical protein 0.0153 0.18 0.18
Trypanosoma cruzi metacaspase, putative 0.0113 0.1057 0.133
Echinococcus multilocularis caspase 3 0.0143 0.1606 0.2859
Leishmania major metacaspase, putative 0.0113 0.1057 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0067 0.0211 0.0375
Echinococcus granulosus caspase 0.0255 0.3679 0.655
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0599 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0113 0.1057 0.5
Echinococcus granulosus caspase 8 0.0113 0.1057 0.1882
Echinococcus granulosus caspase 3 0.0143 0.1606 0.2859
Brugia malayi Cell death protein 3 precursor 0.0153 0.18 0.18
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0057 0.0038 0.5
Trypanosoma cruzi metacaspase, putative 0.0113 0.1057 0.133
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0113 0.1057 0.5
Plasmodium falciparum metacaspase-like protein 0.0113 0.1057 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0067 0.0211 0.0375
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0113 0.1057 0.5
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0266 0.3881 0.691
Loa Loa (eye worm) hypothetical protein 0.0249 0.3555 0.3555
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0067 0.0211 0.0375
Trypanosoma cruzi metacaspase 5, putative 0.0113 0.1057 0.133
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0113 0.1057 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0092 0.0673 0.1198
Trichomonas vaginalis conserved hypothetical protein 0.0113 0.1057 0.5
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0255 0.3679 0.655
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0113 0.1057 0.5
Echinococcus multilocularis caspase 2 0.0153 0.18 0.3205
Trypanosoma brucei Metacaspase-4 0.0113 0.1057 1
Trypanosoma brucei metacaspase 5, putative 0.0113 0.1057 1
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0057 0.0038 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0113 0.1057 0.5
Trypanosoma brucei metacaspase MCA3 0.0113 0.1057 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0067 0.0211 0.0375
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0113 0.1057 0.1057
Plasmodium falciparum metacaspase 1 0.0113 0.1057 0.5
Onchocerca volvulus Cell death protein 3 homolog 0.0153 0.18 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0067 0.0211 0.0375
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0057 0.0038 0.5
Trypanosoma brucei metacaspase MCA2 0.0113 0.1057 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0255 0.3679 0.655
Echinococcus multilocularis caspase 8 0.0113 0.1057 0.1882
Echinococcus granulosus caspase 2 0.0153 0.18 0.3205
Chlamydia trachomatis glutamine binding protein 0.0057 0.0038 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0113 0.1057 0.5
Trypanosoma cruzi metacaspase, putative 0.0113 0.1057 0.133
Loa Loa (eye worm) hypothetical protein 0.0273 0.4 0.4
Echinococcus granulosus nmda type glutamate receptor 0.0092 0.0673 0.1198
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0113 0.1057 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0113 0.1057 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0067 0.0211 0.0375
Plasmodium vivax hypothetical protein, conserved 0.0113 0.1057 0.5
Trypanosoma cruzi metacaspase, putative 0.0113 0.1057 0.133
Echinococcus multilocularis glutamate receptor 2 0.0067 0.0211 0.0375
Loa Loa (eye worm) hypothetical protein 0.0113 0.1057 0.1057
Trichomonas vaginalis conserved hypothetical protein 0.0113 0.1057 0.5
Echinococcus granulosus expressed protein 0.0361 0.5616 1
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0113 0.1057 0.2873
Echinococcus multilocularis expressed protein 0.0361 0.5616 1
Trypanosoma cruzi glutathionylspermidine synthase, putative 0.0376 0.5903 1
Schistosoma mansoni caspase-7 (C14 family) 0.0255 0.3679 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0113 0.1057 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0067 0.0211 0.0375
Schistosoma mansoni caspase-3 (C14 family) 0.0255 0.3679 1
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0174 0.2193 0.596
Trypanosoma brucei metacaspase 0.0113 0.1057 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0113 0.1057 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0153 0.18 0.4892

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antibacterial activity against Candida albicans after 24 hrs by broth microdilution method ChEMBL. 17624634
Activity (functional) Antibacterial activity against Escherichia coli after 24 hrs by broth microdilution method ChEMBL. 17624634

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

No literature references available for this target.

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