Detailed information for compound 1987758

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.369 | Formula: C13H17N5O6S
  • H donors: 3 H acceptors: 6 LogP: -4.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCc1ccc(nc1)NC(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O
  • InChi: 1S/C13H17N5O6S/c14-5-8-1-4-11(15-6-8)16-12(19)10-3-2-9-7-17(10)13(20)18(9)24-25(21,22)23/h1,4,6,9-10H,2-3,5,7,14H2,(H,15,16,19)(H,21,22,23)/t9-,10?/m0/s1
  • InChiKey: IDAIQCZNAQMQNJ-RGURZIINSA-N  


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
Klebsiella pneumoniae Beta-lactamase Starlite/ChEMBL No references
Pseudomonas aeruginosa Beta-lactamase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans class a beta-lactamase, BlaC Get druggable targets OG5_143180 All targets in OG5_143180
Mycobacterium tuberculosis Class a beta-lactamase BlaC Get druggable targets OG5_143180 All targets in OG5_143180
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 tuberculosis Class a beta-lactamase BlaC 0.016 0.0853 0.3865
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0954 1 0.5
Trypanosoma brucei protein kinase, putative 0.0954 1 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0954 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0954 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0954 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0954 1 0.5
Treponema pallidum penicillin-binding protein (pbp-3) 0.0086 0 0.5
Treponema pallidum penicillin-binding protein (pbp-2) 0.0086 0 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0954 1 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0954 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0954 1 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0954 1 0.5
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0086 0 0.5
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0086 0 0.5
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0086 0 0.5
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0086 0 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0954 1 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0954 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0954 1 0.5
Treponema pallidum penicillin-binding protein (pbp-1) 0.0086 0 0.5
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0086 0 0.5
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.016 0.0853 1
Chlamydia trachomatis transglycolase/transpeptidase 0.0086 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0954 1 0.5
Chlamydia trachomatis transglycolase/transpeptidase 0.0086 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0954 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2207 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0954 1 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0954 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0954 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0954 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0954 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 nM BindingDB_Patents: Spectrophotometric Assay. Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay. 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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