Detailed information for compound 1322363

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 333.405 | Formula: C16H19N3O3S
  • H donors: 2 H acceptors: 4 LogP: 1.35 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccncc1)CCNS(=O)(=O)c1ccc(c(c1)C)C
  • InChi: 1S/C16H19N3O3S/c1-12-3-4-15(11-13(12)2)23(21,22)18-10-7-16(20)19-14-5-8-17-9-6-14/h3-6,8-9,11,18H,7,10H2,1-2H3,(H,17,19,20)
  • InChiKey: JYFULZIHSLSRJH-UHFFFAOYSA-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
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0204 0.6426 1
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0204 0.6426 0.999
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0204 0.6426 0.999
Schistosoma mansoni hypothetical protein 0.0205 0.6432 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0073 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0073 0 0.5
Leishmania major hypothetical protein, conserved 0.0073 0 0.5
Schistosoma mansoni hypothetical protein 0.0204 0.6426 0.999
Leishmania major hypothetical protein, conserved 0.0073 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0073 0 0.5
Leishmania major hypothetical protein, conserved 0.0073 0 0.5
Schistosoma mansoni brg-1 associated factor 0.0204 0.6426 0.999
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0073 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0073 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0073 0 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0204 0.6426 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0204 0.6426 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0204 0.6426 1
Echinococcus granulosus SWI:SNF matrix associated 0.0204 0.6426 0.999
Loa Loa (eye worm) brahma associated protein 0.0204 0.6426 1
Leishmania major hypothetical protein, conserved 0.0073 0 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0204 0.6426 0.999
Plasmodium vivax hypothetical protein, conserved 0.0204 0.6426 0.5
Leishmania major hypothetical protein, conserved 0.0073 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.6432 1
Trichomonas vaginalis conserved hypothetical protein 0.0204 0.6426 0.5
Schistosoma mansoni hypothetical protein 0.0204 0.6426 0.999
Chlamydia trachomatis DNA topoisomerase I 0.0204 0.6426 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0204 0.6426 0.999
Echinococcus granulosus geminin 0.0205 0.6432 1
Onchocerca volvulus 0.0204 0.6426 1
Brugia malayi brahma associated protein 60 kDa 0.0204 0.6426 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0073 0 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0073 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0073 0 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0204 0.6426 1
Chlamydia trachomatis SWIB complex protein 0.0204 0.6426 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0204 0.6426 1
Echinococcus multilocularis geminin 0.0205 0.6432 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0204 0.6426 0.999
Schistosoma mansoni hypothetical protein 0.0204 0.6426 0.999
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0073 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.0204 0.6426 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0204 0.6426 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0073 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.6513 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.