Detailed information for compound 1294356

Basic information

Technical information
  • TDR Targets ID: 1294356
  • Name: NCGC00116681-01
  • MW: 356.829 | Formula: C17H13ClN4OS
  • H donors: 0 H acceptors: 2 LogP: 5.5 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)n1nnc2c(c1=O)sc1c2c(C)cc(n1)C)C
  • InChi: 1S/C17H13ClN4OS/c1-8-4-5-11(18)7-12(8)22-17(23)15-14(20-21-22)13-9(2)6-10(3)19-16(13)24-15/h4-7H,1-3H3
  • InChiKey: MVEQKBAFQLHGPU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • D148-5007

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae Probable lipase LipE 0.0043 0.1098 0.5
Echinococcus granulosus SAM and MBT domain containing protein 0.0046 0.1198 0.126
Loa Loa (eye worm) mbt repeat family protein 0.0046 0.1198 0.3151
Loa Loa (eye worm) hypothetical protein 0.0046 0.1198 0.3151
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.1438 0.1671
Echinococcus granulosus polycomb protein SCMH1 0.0046 0.1198 0.126
Echinococcus granulosus geminin 0.0177 0.6124 0.9708
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1098 0.1088
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.1438 0.1022
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1098 0.2887
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0182 0.6294 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1098 0.0665
Toxoplasma gondii ABC1 family protein 0.0043 0.1098 0.5
Schistosoma mansoni hypothetical protein 0.0177 0.6124 0.5936
Entamoeba histolytica hypothetical protein 0.0043 0.1097 0.5
Loa Loa (eye worm) beta-lactamase 0.0043 0.1098 0.2887
Mycobacterium ulcerans hypothetical protein 0.0043 0.1098 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1098 0.5
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.1438 0.1671
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.1438 0.1671
Loa Loa (eye worm) hypothetical protein 0.0043 0.1098 0.2887
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0463 0.1219
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.1438 0.3782
Schistosoma mansoni hypothetical protein 0.0177 0.6124 0.5936
Loa Loa (eye worm) hypothetical protein 0.0043 0.1098 0.2887
Loa Loa (eye worm) MBCTL1 0.0053 0.1438 0.3782
Onchocerca volvulus 0.0043 0.1098 0.8633
Loa Loa (eye worm) hypothetical protein 0.0043 0.1098 0.2887
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0046 0.1198 1
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.1198 0.077
Brugia malayi intermediate filament protein 0.0027 0.0463 0.1219
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1098 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0463 0.1219
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0463 0.1219
Brugia malayi beta-lactamase family protein 0.0043 0.1098 0.2887
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1098 0.5
Brugia malayi mbt repeat family protein 0.0046 0.1198 0.3151
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1098 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1097 0.1086
Onchocerca volvulus 0.0046 0.1198 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0463 0.1219
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.1438 0.1671
Loa Loa (eye worm) hypothetical protein 0.0053 0.1438 0.3782
Trichomonas vaginalis esterase, putative 0.0043 0.1098 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1098 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1098 0.2887
Brugia malayi beta-lactamase 0.0043 0.1098 0.2887
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1098 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1097 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0182 0.6294 1
Brugia malayi MH2 domain containing protein 0.0116 0.3803 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1098 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1098 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1097 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1098 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0445 0.1171
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1097 0.1086
Mycobacterium ulcerans beta-lactamase 0.0043 0.1098 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0046 0.1198 0.126
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1098 0.0665
Loa Loa (eye worm) hypothetical protein 0.0043 0.1098 0.2887
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.3803 1
Echinococcus multilocularis geminin 0.0177 0.6124 0.9708
Mycobacterium ulcerans lipase LipD 0.0043 0.1098 0.5
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0046 0.1198 0.077
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.3803 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1097 0.0664
Brugia malayi hypothetical protein 0.0043 0.1097 0.2884
Entamoeba histolytica hypothetical protein 0.0043 0.1097 0.5
Leishmania major hypothetical protein, conserved 0.0043 0.1098 0.5
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.1198 0.077
Onchocerca volvulus 0.0043 0.1098 0.8633
Schistosoma mansoni hypothetical protein 0.0043 0.1097 0.0664
Echinococcus multilocularis polycomb protein SCMH1 0.0046 0.1198 0.126
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1098 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1098 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1098 0.1088
Onchocerca volvulus 0.0043 0.1098 0.8633
Loa Loa (eye worm) hypothetical protein 0.0043 0.1098 0.2887
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.9895 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1098 0.2887
Brugia malayi beta-lactamase family protein 0.0043 0.1098 0.2887
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1098 0.5
Brugia malayi mbt repeat family protein 0.0046 0.1198 0.3151

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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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