Detailed information for compound 448849

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.537 | Formula: C21H18N6O2S2
  • H donors: 4 H acceptors: 4 LogP: 2.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ncc(s1)Sc1ccc(cc1)C(=O)N)NCc1[nH]cc(n1)c1ccccc1
  • InChi: 1S/C21H18N6O2S2/c22-19(28)14-6-8-15(9-7-14)30-18-12-25-21(31-18)27-20(29)24-11-17-23-10-16(26-17)13-4-2-1-3-5-13/h1-10,12H,11H2,(H2,22,28)(H,23,26)(H2,24,25,27,29)
  • InChiKey: ZTNDIUYXUCXBDY-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Streptococcus pneumoniae Enoyl-(Acyl-carrier-protein) reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani enoyl-[acyl-carrier-protein] reductase, putative Get druggable targets OG5_129399 All targets in OG5_129399
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_129399 All targets in OG5_129399
Mycobacterium tuberculosis Possible alanine rich oxidoreductase Get druggable targets OG5_129399 All targets in OG5_129399
Candida albicans potential fungal 2-nitropropane dioxygenase similar to S. cerevisiae YJR149W Get druggable targets OG5_129399 All targets in OG5_129399
Mycobacterium ulcerans 2-nitropropane dioxygenase Get druggable targets OG5_129399 All targets in OG5_129399
Wolbachia endosymbiont of Brugia malayi trans-2-enoyl-ACP reductase, FabK Get druggable targets OG5_129399 All targets in OG5_129399
Leishmania infantum enoyl-[acyl-carrier-protein] reductase, putative Get druggable targets OG5_129399 All targets in OG5_129399
Candida albicans hypothetical protein Get druggable targets OG5_129399 All targets in OG5_129399
Leishmania braziliensis enoyl-[acyl-carrier-protein] reductase, putative Get druggable targets OG5_129399 All targets in OG5_129399
Trichomonas vaginalis 2-nitropropane dioxygenase precursor, putative Get druggable targets OG5_129399 All targets in OG5_129399
Leishmania major enoyl-[acyl-carrier-protein] reductase, putative Get druggable targets OG5_129399 All targets in OG5_129399
Leishmania braziliensis 2-nitropropane dioxygenase, putative Get druggable targets OG5_129399 All targets in OG5_129399
Leishmania mexicana enoyl-[acyl-carrier-protein] reductase, putative Get druggable targets OG5_129399 All targets in OG5_129399
Mycobacterium tuberculosis Possible oxidoreductase Get druggable targets OG5_129399 All targets in OG5_129399

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Conserved protein Enoyl-(Acyl-carrier-protein) reductase   324 aa 369 aa 27.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis 2-nitropropane dioxygenase precursor, putative 0.0157 1 0.5
Mycobacterium tuberculosis Possible alanine rich oxidoreductase 0.0157 1 1
Mycobacterium ulcerans 2-nitropropane dioxygenase 0.0157 1 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0157 1 1
Wolbachia endosymbiont of Brugia malayi trans-2-enoyl-ACP reductase, FabK 0.0157 1 1
Mycobacterium ulcerans hypothetical protein 0.0157 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.037 uM Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK ChEMBL. 17892940
IC50 (binding) = 0.037 uM Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK ChEMBL. 17892940
IC50 (binding) > 32 uM Inhibition of Escherichia coli enoyl-ACP reductase FabI ChEMBL. 17892940
IC50 (binding) > 32 uM Inhibition of Escherichia coli enoyl-ACP reductase FabI ChEMBL. 17892940
MIC (functional) = 2 ug ml-1 Antibacterial activity against Streptococcus pneumoniae KU197 mutant by broth microdilution method ChEMBL. 17892940

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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