Detailed information for compound 222244

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.32 | Formula: C13H13N4NaO6S
  • H donors: 2 H acceptors: 6 LogP: -1.48 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-])Nc1ccc(cc1)C(=O)N.[Na+]
  • InChi: 1S/C13H14N4O6S.Na/c14-11(18)7-1-3-8(4-2-7)15-13(20)16-6-5-9-10(16)12(19)17(9)24(21,22)23;/h1-4,9-10H,5-6H2,(H2,14,18)(H,15,20)(H,21,22,23);/q;+1/p-1/t9-,10+;/m1./s1
  • InChiKey: LAWCTDDXBQPGSI-UXQCFNEQSA-M  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-lactamase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum hypothetical protein Beta-lactamase   397 aa 432 aa 21.3 %
Schistosoma mansoni family S12 unassigned peptidase (S12 family) Beta-lactamase   397 aa 427 aa 21.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0243 0.8502 1
Brugia malayi Choline O-acetyltransferase 0.0196 0.6491 0.7634
Loa Loa (eye worm) hypothetical protein 0.0196 0.6491 0.7634
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0243 0.8502 1
Toxoplasma gondii ABC1 family protein 0.0043 0 0.5
Echinococcus multilocularis choline O acetyltransferase 0.0196 0.6491 0.7634
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0243 0.8502 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Schistosoma mansoni choline o-acyltransferase 0.0196 0.6491 0.7634
Brugia malayi Choline O-acetyltransferase 0.0196 0.6491 0.7634
Echinococcus multilocularis acetylcholinesterase 0.0243 0.8502 1
Brugia malayi Carboxylesterase family protein 0.0243 0.8502 1
Echinococcus granulosus choline O acetyltransferase 0.0196 0.6491 0.7634
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0243 0.8502 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0243 0.8502 1
Echinococcus granulosus carboxylesterase 5A 0.0243 0.8502 1
Echinococcus multilocularis carboxylesterase 5A 0.0243 0.8502 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Brugia malayi Carboxylesterase family protein 0.0243 0.8502 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Onchocerca volvulus 0.0043 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0243 0.8502 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Onchocerca volvulus 0.0043 0 0.5
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Onchocerca volvulus 0.0043 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0243 0.8502 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0243 0.8502 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Loa Loa (eye worm) choline O-acetyltransferase 0.0196 0.6491 0.7634

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 217 nM Inhibition of P. aeruginosa 18SH Beta-lactamase. ChEMBL. 9767633
IC50 (binding) = 217 nM Inhibition of P. aeruginosa 18SH Beta-lactamase. ChEMBL. 9767633
IC50 (binding) > 100000 nM Inhibitory activity against E. coli TEM-3 Beta-lactamase ChEMBL. 9767633
IC50 (binding) > 100000 nM Inhibitory activity against E. coli TEM-3 Beta-lactamase ChEMBL. 9767633
MIC (functional) = 0.5 ug ml-1 In vitro inhibition of C. freudii 1982 growth. ChEMBL. 9767633
MIC (functional) = 4 ug ml-1 In vitro inhibition of P. aeruginosa 18SH growth. ChEMBL. 9767633
MIC (functional) = 16 ug ml-1 In vitro inhibition of E. coli TEM-3 growth. ChEMBL. 9767633
MIC (functional) = 16 ug ml-1 In vitro inhibition of E. coli TEM-3 growth. ChEMBL. 9767633

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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