Detailed information for compound 1808660

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 297.33 | Formula: C12H15N3O4S
  • H donors: 3 H acceptors: 4 LogP: -1.35 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC(S(=O)(=O)N1)c1ccc(cc1)C[C@@H](C(=O)N)N
  • InChi: 1S/C12H15N3O4S/c13-9(12(14)17)5-7-1-3-8(4-2-7)10-6-11(16)15-20(10,18)19/h1-4,9-10H,5-6,13H2,(H2,14,17)(H,15,16)/t9-,10?/m0/s1
  • InChiKey: SQNHIODFWCHGKP-RGURZIINSA-N  

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 cercarial elastase (S01 family) 0.0275 0.5216 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.5216 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.0783 0.0124
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0045 0.007 0.0135
Brugia malayi Heterochromatin protein 1 0.0074 0.0727 0.1394
Loa Loa (eye worm) hypothetical protein 0.0077 0.0783 0.1501
Loa Loa (eye worm) trypsin family protein 0.0275 0.5216 1
Brugia malayi beta-lactamase family protein 0.0077 0.0783 0.1501
Brugia malayi Trypsin family protein 0.0275 0.5216 1
Echinococcus granulosus glycoprotein Antigen 5 0.0275 0.5216 1
Loa Loa (eye worm) hypothetical protein 0.0275 0.5216 1
Schistosoma mansoni hypothetical protein 0.0275 0.5216 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0275 0.5216 1
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.0783 1
Echinococcus granulosus enteropeptidase 0.0275 0.5216 1
Brugia malayi Trypsin family protein 0.0275 0.5216 1
Echinococcus multilocularis enteropeptidase 0.0275 0.5216 1
Brugia malayi beta-lactamase family protein 0.0077 0.0783 0.1501
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.5216 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0275 0.5216 1
Loa Loa (eye worm) hypothetical protein 0.0275 0.5216 1
Brugia malayi hypothetical protein 0.0275 0.5216 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0275 0.5216 1
Loa Loa (eye worm) hypothetical protein 0.0275 0.5216 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0077 0.0783 0.1501
Loa Loa (eye worm) hypothetical protein 0.0077 0.0783 0.1501
Loa Loa (eye worm) hypothetical protein 0.0275 0.5216 1
Plasmodium vivax hypothetical protein, conserved 0.0077 0.0783 0.5
Mycobacterium ulcerans hypothetical protein 0.0275 0.5216 1
Toxoplasma gondii ABC1 family protein 0.0077 0.0783 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.0783 0.5
Onchocerca volvulus 0.0077 0.0783 0.1501
Echinococcus granulosus Mastin 0.0275 0.5216 1
Trichomonas vaginalis chromobox protein, putative 0.0074 0.0727 0.9291
Echinococcus multilocularis Mastin 0.0275 0.5216 1
Leishmania major hypothetical protein, conserved 0.0077 0.0783 0.5
Brugia malayi Trypsin-like protease protein 5 0.0275 0.5216 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0077 0.0783 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.5216 1
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.0783 1
Echinococcus granulosus transmembrane protease serine 3 0.0275 0.5216 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.5216 1
Trichomonas vaginalis chromobox protein, putative 0.0074 0.0727 0.9291
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.5216 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0275 0.5216 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.5216 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0077 0.0783 0.0124
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0275 0.5216 1
Loa Loa (eye worm) hypothetical protein 0.0275 0.5216 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.5216 1
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0275 0.5216 1
Onchocerca volvulus 0.0275 0.5216 1
Loa Loa (eye worm) hypothetical protein 0.0275 0.5216 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.5216 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0783 0.1501
Trichomonas vaginalis chromobox protein, putative 0.0045 0.007 0.09
Loa Loa (eye worm) heterochromatin protein 1 0.0074 0.0727 0.1394
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.0783 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0077 0.0783 0.0124
Brugia malayi Trypsin family protein 0.0275 0.5216 1
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0275 0.5216 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0275 0.5216 1
Mycobacterium leprae Probable lipase LipE 0.0077 0.0783 0.5
Onchocerca volvulus 0.0275 0.5216 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0077 0.0783 1
Onchocerca volvulus 0.0275 0.5216 1
Brugia malayi beta-lactamase 0.0077 0.0783 0.1501
Loa Loa (eye worm) hypothetical protein 0.0077 0.0783 0.1501
Trichomonas vaginalis chromobox protein, putative 0.0045 0.007 0.09
Onchocerca volvulus 0.0275 0.5216 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0077 0.0783 0.1501
Loa Loa (eye worm) hypothetical protein 0.0077 0.0783 0.1501
Onchocerca volvulus 0.0077 0.0783 0.1501
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.0783 0.0124
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.5216 1
Trypanosoma brucei hypothetical protein, conserved 0.0077 0.0783 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0275 0.5216 1
Trichomonas vaginalis esterase, putative 0.0077 0.0783 1
Onchocerca volvulus 0.0275 0.5216 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0275 0.5216 1
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.0783 1
Loa Loa (eye worm) beta-lactamase 0.0077 0.0783 0.1501
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0275 0.5216 1
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0275 0.5216 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0275 0.5216 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0783 0.1501
Onchocerca volvulus 0.0275 0.5216 1
Schistosoma mansoni hypothetical protein 0.0275 0.5216 1
Loa Loa (eye worm) hypothetical protein 0.0275 0.5216 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.5216 1
Onchocerca volvulus 0.0077 0.0783 0.1501
Brugia malayi Trypsin family protein 0.0275 0.5216 1
Mycobacterium leprae conserved hypothetical protein 0.0077 0.0783 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0275 0.5216 1
Echinococcus multilocularis transmembrane protease serine 3 0.0275 0.5216 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 Inhibition of Homo sapiens (human) PTP1B expressed in Escherichia coli using PNPP as substrate 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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