Detailed information for compound 1805677

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.485 | Formula: C18H22N8O2S
  • H donors: 3 H acceptors: 3 LogP: 0.48 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1nc(n(c1=O)CCCn1cncc1)C)NNC(=S)Nc1ccccc1
  • InChi: 1S/C18H22N8O2S/c1-14-23-26(18(28)25(14)10-5-9-24-11-8-19-13-24)12-16(27)21-22-17(29)20-15-6-3-2-4-7-15/h2-4,6-8,11,13H,5,9-10,12H2,1H3,(H,21,27)(H2,20,22,29)
  • InChiKey: GFVDBMJNBJHXDH-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
Schistosoma mansoni integrin alpha-ps 0.0138 0.1224 0.2061
Brugia malayi NAD-dependent deacetylase SIRT1 0.0121 0.0769 0.1361
Treponema pallidum polypeptide deformylase (def) 0.0243 0.3963 0.5
Brugia malayi cathepsin B-like cysteine proteinase 0.0137 0.1192 0.2109
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0234 0.3715 0.9787
Chlamydia trachomatis peptide deformylase 0.0243 0.3963 0.5
Echinococcus granulosus integrin alpha 3 0.0236 0.3779 1
Echinococcus multilocularis integrin alpha ps 0.0138 0.1224 0.1511
Echinococcus multilocularis integrin alpha ps 0.0138 0.1224 0.1511
Plasmodium falciparum peptide deformylase 0.0243 0.3963 1
Loa Loa (eye worm) matrixin family protein 0.0156 0.1675 0.1368
Echinococcus granulosus cathepsin b 0.0137 0.1192 0.1405
Mycobacterium ulcerans peptide deformylase 0.0243 0.3963 0.5
Brugia malayi Matrixin family protein 0.0156 0.1675 0.2963
Loa Loa (eye worm) hypothetical protein 0.017 0.2054 0.1761
Schistosoma mansoni cathepsin D (A01 family) 0.0319 0.5937 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0137 0.1192 0.2008
Trypanosoma brucei Polypeptide deformylase 1 0.0093 0.0043 0.5
Schistosoma mansoni chromatin regulatory protein sir2 0.0121 0.0769 0.1296
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0121 0.0769 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0137 0.1192 0.2008
Echinococcus multilocularis cathepsin b 0.0137 0.1192 0.1405
Loa Loa (eye worm) hypothetical protein 0.0233 0.3697 0.3465
Loa Loa (eye worm) hypothetical protein 0.0121 0.0769 0.0429
Plasmodium vivax peptide deformylase, putative 0.0243 0.3963 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0121 0.0769 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0121 0.0769 0.5
Echinococcus granulosus cathepsin b 0.0137 0.1192 0.1405
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0137 0.1192 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0137 0.1192 0.2008
Echinococcus multilocularis integrin alpha 3 0.0236 0.3779 1
Loa Loa (eye worm) hypothetical protein 0.0242 0.3928 0.3704
Leishmania major polypeptide deformylase-like protein, putative 0.0093 0.0043 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0243 0.3963 0.5
Echinococcus granulosus integrin alpha ps 0.0138 0.1224 0.1511
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0121 0.0769 0.5
Schistosoma mansoni integrin alpha 0.0308 0.5653 0.9521
Loa Loa (eye worm) hypothetical protein 0.0137 0.1192 0.0867
Toxoplasma gondii hypothetical protein 0.0243 0.3963 1
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0233 0.3697 0.6541
Brugia malayi Integrin alpha pat-2 precursor 0.0308 0.5653 1
Loa Loa (eye worm) matrixin family protein 0.0143 0.134 0.1021
Trypanosoma brucei Peptide deformylase 2 0.0093 0.0043 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0243 0.3963 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0319 0.5937 1
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0121 0.0769 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0137 0.1192 0.2008
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0243 0.3963 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0143 0.134 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0234 0.3715 0.9787
Echinococcus multilocularis cathepsin b 0.0137 0.1192 0.1405
Onchocerca volvulus Matrilysin homolog 0.0143 0.134 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) Antimicrobial activity against Escherichia coli ATCC 35218 assessed as growth inhibition after 18-24 hr by broth double microdilution method ChEMBL. No reference
MIC (functional) = 62.5 ug ml-1 Antimicrobial activity against Saccharomyces cerevisiae RSKK 251 assessed as growth inhibition after 18-24 hr by broth double microdilution method ChEMBL. No reference
MIC (functional) = 250 ug ml-1 Antimicrobial activity against Candida albicans ATCC 60193 assessed as growth inhibition after 18-24 hr by broth double microdilution method ChEMBL. No reference

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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