Detailed information for compound 1443018

Basic information

Technical information
  • TDR Targets ID: 1443018
  • Name: 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3- diazaspiro[4.4]nonane-2,4-dione
  • MW: 312.772 | Formula: C13H13ClN2O3S
  • H donors: 1 H acceptors: 3 LogP: 2.58 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(s1)C(=O)CN1C(=O)NC2(C1=O)CCCC2
  • InChi: 1S/C13H13ClN2O3S/c14-10-4-3-9(20-10)8(17)7-16-11(18)13(15-12(16)19)5-1-2-6-13/h3-4H,1-2,5-7H2,(H,15,19)
  • InChiKey: PEZSXOOJNAPBQB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[2-(5-chloro-2-thienyl)-2-oxo-ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
  • 3-[2-(5-chloro-2-thienyl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
  • 3-[2-(5-chloro-2-thienyl)-2-keto-ethyl]-1,3-diazaspiro[4.4]nonane-2,4-quinone
  • 3-[2-(5-chlorothiophen-2-yl)-2-oxo-ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
  • ZINC05293323
  • T5501152

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Loa Loa (eye worm) hypothetical protein 0.1416 0.8721 1
Loa Loa (eye worm) hypothetical protein 0.1114 0.6362 0.7295
Echinococcus granulosus aminopeptidase N 0.1579 1 1
Trypanosoma cruzi aminopeptidase, putative 0.0465 0.1279 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0465 0.1279 0.1279
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0465 0.1279 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0465 0.1279 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0465 0.1279 0.1279
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0465 0.1279 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0465 0.1279 0.1279
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0465 0.1279 0.1279
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0465 0.1279 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0465 0.1279 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0465 0.1279 0.1279
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0465 0.1279 1
Loa Loa (eye worm) aminopeptidase N 0.0465 0.1279 0.1467
Mycobacterium ulcerans aminopeptidase N PepN 0.0465 0.1279 0.5
Entamoeba histolytica aminopeptidase, putative 0.0465 0.1279 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.1278 0.7641 0.8762
Trypanosoma brucei Aminopeptidase M1, putative 0.0465 0.1279 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0465 0.1279 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0465 0.1279 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0465 0.1279 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0465 0.1279 1
Echinococcus multilocularis aminopeptidase N 0.1579 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0465 0.1279 0.1279
Onchocerca volvulus 0.1579 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 47.1 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 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) 32.6294 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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