Detailed information for compound 1280782

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.303 | Formula: C19H16BrNO5S
  • H donors: 1 H acceptors: 4 LogP: 3.45 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc(c1)C1=NO[C@@H]2[C@H]1C[C@@](C2)(C(=O)O)S(=O)(=O)c1ccccc1
  • InChi: 1S/C19H16BrNO5S/c20-13-6-4-5-12(9-13)17-15-10-19(18(22)23,11-16(15)26-21-17)27(24,25)14-7-2-1-3-8-14/h1-9,15-16H,10-11H2,(H,22,23)/t15-,16+,19-/m1/s1
  • InChiKey: OAKRZQTWYZGDME-JTDSTZFVSA-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
Homo sapiens l(3)mbt-like 1 (Drosophila) 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
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
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
Chlamydia trachomatis protoporphyrinogen oxidase 0.0045 0 0.5
Onchocerca volvulus 0.0058 0.0204 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0204 0.264 1
Trypanosoma cruzi metallo- peptidase, Clan M- Family M48 0.0071 0.0422 1
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0204 0.0672
Loa Loa (eye worm) hypothetical protein 0.0204 0.264 1
Trypanosoma brucei metallo- peptidase, Clan M- Family M48 0.0071 0.0422 0.5
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0204 0.0672
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0337 0.1111
Loa Loa (eye worm) MBCTL1 0.0066 0.0337 0.1276
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0045 0 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.3031 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0045 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0645 1 1
Schistosoma mansoni farnesylated-protein converting enzyme 1 (M48 family) 0.0071 0.0422 0.083
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0337 0.0662
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0045 0 0.5
Brugia malayi Peptidase family M48 containing protein 0.0071 0.0422 0.1599
Echinococcus granulosus acetylcholinesterase 0.0204 0.264 0.8711
Loa Loa (eye worm) hypothetical protein 0.0204 0.264 1
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0204 0.0401
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0045 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0204 0.264 0.5191
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0045 0 0.5
Toxoplasma gondii CAAX metallo endopeptidase 0.0071 0.0422 1
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0071 0.0422 0.5
Plasmodium vivax hypothetical protein, conserved 0.0045 0 0.5
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0204 0.0772
Entamoeba histolytica CAAX prenyl protease, putative 0.0071 0.0422 0.5
Brugia malayi Carboxylesterase family protein 0.0204 0.264 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0337 0.1276
Echinococcus granulosus caax prenyl protease 1 0.0071 0.0422 0.1393
Brugia malayi mbt repeat family protein 0.0058 0.0204 0.0772
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0204 0.0401
Trypanosoma cruzi CAAX prenyl protease 1, putative 0.0071 0.0422 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0337 0.1111
Echinococcus multilocularis carboxylesterase 5A 0.0204 0.264 0.8711
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0045 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0204 0.264 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0337 0.1111
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3879 0.4197
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0599 0.9242 1
Echinococcus granulosus carboxylesterase 5A 0.0204 0.264 0.8711
Echinococcus multilocularis acetylcholinesterase 0.0204 0.264 0.8711
Brugia malayi Carboxylesterase family protein 0.0204 0.264 1
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0071 0.0422 0.5
Leishmania major CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 0.0071 0.0422 1
Loa Loa (eye worm) peptidase family M48 containing protein 0.0071 0.0422 0.1599
Schistosoma mansoni hypothetical protein 0.035 0.5087 1
Echinococcus multilocularis caax prenyl protease 1 0.0071 0.0422 0.1393
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0337 0.1111
Plasmodium vivax hypothetical protein, conserved 0.0045 0 0.5
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0204 0.0401
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.3031 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0204 0.0672
Echinococcus multilocularis acetylcholinesterase 0.0204 0.264 0.8711
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0204 0.0672
Echinococcus granulosus acetylcholinesterase 0.0204 0.264 0.8711
Brugia malayi mbt repeat family protein 0.0058 0.0204 0.0772
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0337 0.1276
Loa Loa (eye worm) hypothetical protein 0.0058 0.0204 0.0772
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.0204 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5623 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) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] 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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