Detailed information for compound 287492

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.434 | Formula: C22H17N2NaO8S
  • H donors: 0 H acceptors: 7 LogP: 1.19 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OCC1=C(C(=O)[O-])N2C(S(=O)(=O)C1)/C(=C\c1ccccn1)/C2=O)COc1ccccc1.[Na+]
  • InChi: 1S/C22H18N2O8S.Na/c25-18(12-31-16-7-2-1-3-8-16)32-11-14-13-33(29,30)21-17(10-15-6-4-5-9-23-15)20(26)24(21)19(14)22(27)28;/h1-10,21H,11-13H2,(H,27,28);/q;+1/p-1/b17-10-;
  • InChiKey: NPKWPVABGVXDJL-HVHKRRFMSA-M  


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
Enterobacter cloacae Beta-lactamase class C Starlite/ChEMBL References
Enterobacter cloacae Beta-lactamase TEM Starlite/ChEMBL 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
Mycobacterium tuberculosis Class a beta-lactamase BlaC Get druggable targets OG5_143180 All targets in OG5_143180
Mycobacterium ulcerans class a beta-lactamase, BlaC Get druggable targets OG5_143180 All targets in OG5_143180
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
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0727 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0727 1 1
Brugia malayi steroid hormone receptor 0.0727 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0727 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0727 1 1
Loa Loa (eye worm) hypothetical protein 0.0727 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0727 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0727 1 1
Loa Loa (eye worm) hypothetical protein 0.0727 1 1
Schistosoma mansoni coup transcription factor 0.0727 1 1
Schistosoma mansoni thyroid hormone receptor 0.0727 1 1
Loa Loa (eye worm) hypothetical protein 0.0727 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0384 0.1071 0.1071
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0727 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0727 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0727 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0727 1 1
Loa Loa (eye worm) hypothetical protein 0.0727 1 1
Loa Loa (eye worm) hypothetical protein 0.0727 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0727 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0384 0.1071 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0727 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0727 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0727 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0727 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0727 1 1
Brugia malayi nuclear receptor RXR 0.0384 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0727 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0727 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0727 1 1
Loa Loa (eye worm) hypothetical protein 0.0384 0.1071 0.1071
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0727 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0727 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0384 0.1071 0.1071
Brugia malayi hypothetical protein 0.0384 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0727 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0727 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0727 1 1
Loa Loa (eye worm) hypothetical protein 0.0384 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0727 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0727 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0727 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0727 1 1
Brugia malayi hypothetical protein 0.0384 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0727 1 1
Schistosoma mansoni thyroid hormone receptor 0.0727 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0727 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0727 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0727 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0727 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0727 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0727 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0727 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0727 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0384 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0727 1 1
Echinococcus granulosus FTZ F1 alpha 0.0727 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0727 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0727 1 1
Loa Loa (eye worm) hypothetical protein 0.0727 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0384 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0727 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0727 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0727 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0727 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0727 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0727 1 1
Brugia malayi nuclear hormone receptor 0.0727 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0727 1 1
Loa Loa (eye worm) hypothetical protein 0.0384 0.1071 0.1071
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0384 0.1071 0.1071
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0727 1 1
Onchocerca volvulus 0.0727 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0727 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0727 1 1
Loa Loa (eye worm) hypothetical protein 0.0727 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0727 1 1
Loa Loa (eye worm) hypothetical protein 0.0384 0.1071 0.1071
Schistosoma mansoni nuclear hormone receptor 0.0727 1 1
Loa Loa (eye worm) hypothetical protein 0.0384 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0727 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0384 0.1071 0.1071
Brugia malayi nuclear receptor NHR-88 0.0727 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0727 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0727 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.1 uM Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99 ChEMBL. 10853646
IC50 (binding) = 0.1 uM Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99 ChEMBL. 10853646
IC50 (binding) = 0.13 uM Inhibition of GC1 extended spectrum class C beta-lactamase ChEMBL. 10853646
IC50 (binding) = 0.13 uM Inhibition of GC1 extended spectrum class C beta-lactamase ChEMBL. 10853646
IC50 (binding) = 0.8 uM Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae ChEMBL. 10853646
IC50 (binding) = 0.8 uM Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae ChEMBL. 10853646
IC50 (binding) = 100 uM Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1 ChEMBL. 10853646
IC50 (binding) = 100 uM Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1 ChEMBL. 10853646

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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