Detailed information for compound 1320191

Basic information

Technical information
  • TDR Targets ID: 1320191
  • Name: ethyl 2-[2-[3-(4-nitro-1,3-dioxoisoindol-2-yl )propanoylamino]-1,3-thiazol-4-yl]acetate
  • MW: 432.407 | Formula: C18H16N4O7S
  • H donors: 1 H acceptors: 7 LogP: 1.09 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)Cc1csc(n1)NC(=O)CCN1C(=O)c2c(C1=O)cccc2[N+](=O)[O-]
  • InChi: 1S/C18H16N4O7S/c1-2-29-14(24)8-10-9-30-18(19-10)20-13(23)6-7-21-16(25)11-4-3-5-12(22(27)28)15(11)17(21)26/h3-5,9H,2,6-8H2,1H3,(H,19,20,23)
  • InChiKey: WBBXLCCGORYJBH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[2-[3-(4-nitro-1,3-dioxo-isoindolin-2-yl)propanoylamino]thiazol-4-yl]acetate
  • 2-[2-[[3-(4-nitro-1,3-dioxo-2-isoindolinyl)-1-oxopropyl]amino]-4-thiazolyl]acetic acid ethyl ester
  • 2-[2-[3-(1,3-diketo-4-nitro-isoindolin-2-yl)propanoylamino]thiazol-4-yl]acetic acid ethyl ester
  • ethyl 2-[2-[3-(4-nitro-1,3-dioxo-isoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]ethanoate
  • CBMicro_025928
  • BIM-0026047.P001
  • ST022041
  • Oprea1_312654
  • Oprea1_795788
  • ZINC01807591
  • BAS 01120292

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
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
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.002 0 0.5
Echinococcus granulosus muscleblind protein 0.018 0.1202 0.1202
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.002 0 0.5
Brugia malayi cyclin-dependent kinase 9 0.0059 0.0293 0.0293
Echinococcus multilocularis muscleblind protein 1 0.018 0.1202 0.1202
Giardia lamblia Kinase, CDC7 0.1357 1 1
Schistosoma mansoni kinase 0.0059 0.0293 0.0293
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.1202 0.1202
Echinococcus granulosus cyclin dependent kinase 9 0.0067 0.0355 0.0355
Trypanosoma brucei protein kinase, putative 0.002 0 0.5
Onchocerca volvulus 0.1357 1 0.5
Leishmania major mitogen-activated protein kinase, putative,map kinase-like protein 0.002 0 0.5
Echinococcus multilocularis cyclin dependent kinase 9 0.0059 0.0293 0.0293
Entamoeba histolytica protein kinase domain containing protein 0.0059 0.0293 1
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0059 0.0293 0.0293
Trypanosoma brucei Mitogen-activated protein kinase 10, putative 0.002 0 0.5
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.002 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.0293 0.0293
Trichomonas vaginalis CMGC family protein kinase 0.1357 1 1
Onchocerca volvulus 0.1357 1 0.5
Trypanosoma cruzi serine/threonine protein kinase, putative 0.002 0 0.5
Echinococcus multilocularis cyclin dependent kinase 9 0.0067 0.0355 0.0355
Echinococcus granulosus cyclin dependent kinase 9 0.0059 0.0293 0.0293
Loa Loa (eye worm) hypothetical protein 0.027 0.1872 0.1872
Schistosoma mansoni serine/threonine protein kinase 0.1357 1 1
Plasmodium falciparum MO15-related protein kinase 0.002 0 0.5
Leishmania major serine/threonine kinase-like protein, putative 0.002 0 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.1202 0.1202
Echinococcus multilocularis CDC7 cell division cycle 7 0.1357 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.1202 0.1202
Brugia malayi Muscleblind-like protein 0.018 0.1202 0.1202
Echinococcus granulosus CDC7 cell division cycle 7 0.1357 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1357 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1357 1 1
Loa Loa (eye worm) CDC7 protein kinase 0.1357 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 7.0795 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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