Detailed information for compound 328618

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.649 | Formula: C15H15Cl3N2O5
  • H donors: 3 H acceptors: 3 LogP: 2.55 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)n1c2cc(Cl)c(cc2c(c1Cl)C(=N)OC)Cl
  • InChi: 1S/C15H15Cl3N2O5/c1-24-14(19)10-5-2-6(16)7(17)3-8(5)20(13(10)18)15-12(23)11(22)9(4-21)25-15/h2-3,9,11-12,15,19,21-23H,4H2,1H3/t9-,11?,12+,15-/m1/s1
  • InChiKey: IDJSIHWAYVGRSY-BWIWHEPQSA-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
Trichomonas vaginalis chromobox protein, putative 0.007 0.1966 0.1548
Echinococcus multilocularis transmembrane protease serine 3 0.0093 0.3076 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0093 0.3076 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0093 0.3076 1
Loa Loa (eye worm) heterochromatin protein 1 0.007 0.1966 0.2234
Onchocerca volvulus 0.0093 0.3076 0.3014
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0093 0.3076 1
Brugia malayi Trypsin-like protease protein 5 0.0093 0.3076 0.353
Schistosoma mansoni hypothetical protein 0.0093 0.3076 1
Trichomonas vaginalis set domain proteins, putative 0.0238 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0093 0.3076 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0093 0.3076 1
Brugia malayi Heterochromatin protein 1 0.007 0.1966 0.2234
Plasmodium vivax SET domain protein, putative 0.003 0.0053 0.5
Loa Loa (eye worm) trypsin family protein 0.0093 0.3076 0.353
Onchocerca volvulus 0.0093 0.3076 0.3014
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0637 0.015
Loa Loa (eye worm) hypothetical protein 0.0093 0.3076 0.353
Loa Loa (eye worm) hypothetical protein 0.0093 0.3076 0.353
Loa Loa (eye worm) hypothetical protein 0.0031 0.009 0.0043
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0093 0.3076 1
Echinococcus multilocularis chromobox protein 1 0.007 0.1966 0.6328
Echinococcus granulosus Mastin 0.0093 0.3076 1
Echinococcus multilocularis chromobox protein 1 0.007 0.1966 0.6328
Schistosoma mansoni chromobox protein 0.007 0.1966 0.6328
Onchocerca volvulus 0.0093 0.3076 0.3014
Brugia malayi Trypsin family protein 0.0093 0.3076 0.353
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0093 0.3076 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0637 0.0553
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.1536 0.4906
Schistosoma mansoni cercarial elastase (S01 family) 0.0093 0.3076 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.3076 0.353
Brugia malayi chromobox protein homolog 3 0.0039 0.0495 0.0516
Schistosoma mansoni cercarial elastase (S01 family) 0.0093 0.3076 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0093 0.3076 1
Schistosoma mansoni chromobox protein 0.007 0.1966 0.6328
Echinococcus multilocularis Mastin 0.0093 0.3076 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0495 0.0516
Onchocerca volvulus 0.0093 0.3076 0.3014
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.1536 0.5
Echinococcus multilocularis glycoprotein Antigen 5 0.0093 0.3076 1
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.1536 0.4906
Onchocerca volvulus 0.0093 0.3076 0.3014
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0093 0.3076 0.353
Echinococcus multilocularis enteropeptidase 0.0093 0.3076 1
Echinococcus granulosus chromobox protein 1 0.007 0.1966 0.6391
Brugia malayi Trypsin family protein 0.0093 0.3076 0.353
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.1536 1
Trichomonas vaginalis chromobox protein, putative 0.007 0.1966 0.1548
Schistosoma mansoni cercarial elastase (S01 family) 0.0093 0.3076 1
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0053 0.0172
Brugia malayi Pre-SET motif family protein 0.0209 0.8618 1
Brugia malayi Trypsin family protein 0.0093 0.3076 0.353
Loa Loa (eye worm) hypothetical protein 0.0093 0.3076 0.353
Brugia malayi Trypsin family protein 0.0093 0.3076 0.353
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0042 0.0601 0.1812
Brugia malayi hypothetical protein 0.0093 0.3076 0.353
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0093 0.3076 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.8618 1
Echinococcus granulosus chromobox protein 1 0.007 0.1966 0.6391
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0093 0.3076 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.1536 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0093 0.3076 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0093 0.3076 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0093 0.3076 1
Echinococcus granulosus glycoprotein Antigen 5 0.0093 0.3076 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0093 0.3076 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0093 0.3076 1
Echinococcus granulosus enteropeptidase 0.0093 0.3076 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.3076 0.353
Echinococcus granulosus transmembrane protease serine 3 0.0093 0.3076 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0093 0.3076 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0093 0.3076 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0495 0.0409
Schistosoma mansoni cercarial elastase (S01 family) 0.0093 0.3076 1
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.1536 0.4906
Schistosoma mansoni cercarial elastase (S01 family) 0.0093 0.3076 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.1536 0.4993
Loa Loa (eye worm) hypothetical protein 0.0093 0.3076 0.353
Onchocerca volvulus 0.0093 0.3076 0.3014
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0637 0.015
Schistosoma mansoni cercarial elastase (S01 family) 0.0093 0.3076 1
Schistosoma mansoni hypothetical protein 0.0093 0.3076 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.3076 0.353
Mycobacterium ulcerans hypothetical protein 0.0093 0.3076 1
Onchocerca volvulus 0.0042 0.0601 0.0516

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.36 uM Inhibitory concentration required against human cytomegalovirus (HCMV) expressed in HFF cells was determined by plaque reduction assay ChEMBL. 15509175
IC50 (functional) = 50 uM Cytotoxicity of the compound against KB cells was determined by crystal violet staining and spectrophotometric quantitation of dye eluted from stained cells ChEMBL. 15509175
IC50 (functional) = 70 uM Inhibitory concentration required against herpes simplex virus type-1 (HSV-1) expressed in BSC-1 cells was determined by ELISA assay ChEMBL. 15509175
IC50 (functional) = 100 uM Cytotoxicity produced in stationary HFF cells was determined by microscopic inspection of uninfected cells ChEMBL. 15509175

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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