Detailed information for compound 806676

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.978 | Formula: C22H25ClN4OS
  • H donors: 0 H acceptors: 2 LogP: 4.31 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1cocc1)SCc1cccc(c1)Cl
  • InChi: 1S/C22H25ClN4OS/c1-2-9-27-21(19-6-10-26(11-7-19)14-18-8-12-28-15-18)24-25-22(27)29-16-17-4-3-5-20(23)13-17/h2-5,8,12-13,15,19H,1,6-7,9-11,14,16H2
  • InChiKey: VBIPYSAQMCTXRF-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
Plasmodium falciparum cysteine proteinase falcipain 3 0.0049 0 0.5
Onchocerca volvulus 0.0049 0 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0446 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0156 0.2688 0.2688
Giardia lamblia Cathepsin B precursor 0.0156 0.2688 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0156 0.2688 1
Onchocerca volvulus 0.0049 0 0.5
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0049 0 0.5
Entamoeba histolytica cysteine protease, putative 0.0049 0 0.5
Echinococcus granulosus cathepsin b 0.0446 1 1
Entamoeba histolytica cysteine protease, putative 0.0049 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0049 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0049 0 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0446 1 1
Toxoplasma gondii cathepsin B 0.0156 0.2688 1
Entamoeba histolytica cysteine protease, putative 0.0049 0 0.5
Entamoeba histolytica cysteine protease, putative 0.0049 0 0.5
Giardia lamblia Cathepsin B precursor 0.0156 0.2688 0.5
Echinococcus granulosus cathepsin b 0.0446 1 1
Onchocerca volvulus 0.0049 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0049 0 0.5
Onchocerca volvulus 0.0049 0 0.5
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0446 1 1
Plasmodium vivax vivapain-3 0.0049 0 0.5
Plasmodium vivax unspecified product 0.0049 0 0.5
Entamoeba histolytica cysteine protease, putative 0.0049 0 0.5
Giardia lamblia Cathepsin B precursor 0.0156 0.2688 0.5
Entamoeba histolytica cysteine protease, putative 0.0049 0 0.5
Entamoeba histolytica cysteine protease, putative 0.0049 0 0.5
Entamoeba histolytica cysteine protease, putative 0.0049 0 0.5
Entamoeba histolytica cysteine protease, putative 0.0049 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0049 0 0.5
Entamoeba histolytica cysteine protease, putative 0.0049 0 0.5
Trypanosoma brucei cysteine peptidase C (CPC) 0.0156 0.2688 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0156 0.2688 1
Entamoeba histolytica cysteine proteinase, putative 0.0049 0 0.5
Plasmodium vivax vivapain-1 0.0049 0 0.5
Plasmodium vivax vivapain-2 0.0049 0 0.5
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0049 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0049 0 0.5
Onchocerca volvulus 0.0049 0 0.5
Entamoeba histolytica cysteine protease, putative 0.0049 0 0.5
Onchocerca volvulus 0.0049 0 0.5
Entamoeba histolytica cysteine protease, putative 0.0049 0 0.5
Entamoeba histolytica cysteine proteinase 1, putative 0.0049 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0446 1 1
Plasmodium falciparum cysteine proteinase falcipain 1 0.0049 0 0.5
Plasmodium vivax vivapain-2 0.0049 0 0.5
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0156 0.2688 0.2688
Loa Loa (eye worm) cathepsin B 0.0156 0.2688 0.2688
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0446 1 1
Onchocerca volvulus 0.0049 0 0.5
Onchocerca volvulus Cathepsin L homolog 0.0049 0 0.5
Onchocerca volvulus Cathepsin L homolog 0.0049 0 0.5
Entamoeba histolytica cysteine protease, putative 0.0049 0 0.5
Echinococcus multilocularis cathepsin b 0.0446 1 1
Entamoeba histolytica cysteine protease, putative 0.0049 0 0.5
Echinococcus multilocularis cathepsin b 0.0446 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0446 1 1
Entamoeba histolytica cysteine proteinase 2 0.0049 0 0.5
Onchocerca volvulus Cathepsin F homolog 0.0049 0 0.5

Activities

No activities found for this compound.

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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