Detailed information for compound 1705953

Basic information

Technical information
  • TDR Targets ID: 1705953
  • Name: [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2 -(2-chloro-6-fluorophenyl)acetate
  • MW: 337.773 | Formula: C17H17ClFNO3
  • H donors: 0 H acceptors: 2 LogP: 3.39 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1c(F)cccc1Cl)OCC(=O)c1cc(n(c1C)C)C
  • InChi: 1S/C17H17ClFNO3/c1-10-7-12(11(2)20(10)3)16(21)9-23-17(22)8-13-14(18)5-4-6-15(13)19/h4-7H,8-9H2,1-3H3
  • InChiKey: LVUHOLLYGFIIIA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluoro-phenyl)acetate
  • 2-(2-chloro-6-fluorophenyl)acetic acid [2-oxo-2-(1,2,5-trimethyl-3-pyrrolyl)ethyl] ester
  • 2-(2-chloro-6-fluoro-phenyl)acetic acid [2-keto-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] ester
  • [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluoro-phenyl)ethanoate
  • ZINC07107868
  • T5350470

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis tubulin alpha 1C chain 0.0152 1 1
Leishmania major beta tubulin 0.0152 1 1
Leishmania major alpha tubulin 0.0152 1 1
Loa Loa (eye worm) tubulin gamma chain 0.0152 1 1
Toxoplasma gondii alpha-tubulin I, putative 0.0152 1 1
Schistosoma mansoni alpha tubulin 0.0152 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0152 1 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0152 1 1
Echinococcus multilocularis tubulin alpha chain 0.0152 1 1
Leishmania major beta tubulin 0.0152 1 1
Plasmodium vivax tubulin gamma chain, putative 0.0152 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0086 0.5012 0.2326
Echinococcus granulosus tubulin gamma 1 chain 0.0152 1 1
Leishmania major delta tubulin, putative 0.0066 0.35 0.2921
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0066 0.35 0.5
Echinococcus multilocularis tubulin alpha chain 0.0152 1 1
Plasmodium falciparum tubulin delta chain, putative 0.0066 0.35 0.2921
Trypanosoma cruzi alpha tubulin, putative 0.0152 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0152 1 1
Echinococcus granulosus beta tubulin 0.0152 1 1
Leishmania major alpha tubulin 0.0152 1 1
Echinococcus multilocularis tubulin alpha 1C chain 0.0152 1 1
Loa Loa (eye worm) beta-tubulin 0.0152 1 1
Echinococcus granulosus tubulin beta 1 chain 0.0152 1 1
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0152 1 1
Schistosoma mansoni tubulin subunit beta 0.0152 1 1
Onchocerca volvulus 0.0086 0.5012 0.5
Leishmania major alpha tubulin 0.0152 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0152 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0152 1 1
Giardia lamblia Beta tubulin 0.0152 1 1
Trypanosoma brucei tubulin gamma chain 0.0152 1 1
Leishmania major beta tubulin 0.0152 1 1
Trypanosoma brucei zeta tubulin 0.0066 0.35 0.2921
Echinococcus granulosus Tubulin alpha 1 chain 0.0152 1 1
Trypanosoma brucei epsilon tubulin 0.0152 1 1
Entamoeba histolytica tubulin family protein 0.0152 1 0.5
Brugia malayi Tubulin beta-1 chain 0.0152 1 1
Leishmania major alpha tubulin 0.0152 1 1
Brugia malayi Tubulin alpha chain 0.0066 0.35 0.35
Echinococcus granulosus tubulin subunit beta 0.0152 1 1
Plasmodium vivax tubulin epsilon chain, putative 0.0152 1 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0152 1 1
Brugia malayi Tubulin alpha-2 chain 0.0152 1 1
Trichomonas vaginalis tubulin, putative 0.0086 0.5012 0.2326
Plasmodium falciparum tubulin gamma chain 0.0152 1 1
Toxoplasma gondii beta-1 tubulin, putative 0.0152 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0152 1 1
Echinococcus granulosus tubulin subunit TubB 0.0152 1 1
Echinococcus multilocularis beta tubulin 0.0152 1 1
Toxoplasma gondii beta tubulin 0.0152 1 1
Leishmania major alpha tubulin 0.0152 1 1
Leishmania major beta tubulin 0.0152 1 1
Brugia malayi hypothetical protein 0.003 0.0817 0.0817
Leishmania major beta tubulin 0.0152 1 1
Loa Loa (eye worm) BEN-1 protein 0.0152 1 1
Trypanosoma brucei alpha tubulin, putative 0.0086 0.5012 0.4568
Echinococcus multilocularis tubulin alpha chain 0.0152 1 1
Trypanosoma cruzi tubulin gamma chain 0.0152 1 1
Entamoeba histolytica tubulin alpha chain, putative 0.0152 1 0.5
Trypanosoma brucei beta tubulin 0.0152 1 1
Loa Loa (eye worm) tubulin alpha chain 0.0152 1 1
Trypanosoma brucei epsilon tubulin 0.0152 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0152 1 1
Leishmania major beta tubulin 0.0152 1 1
Echinococcus multilocularis tubulin alpha chain 0.0152 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.35 0.2921
Trichomonas vaginalis tubulin alpha chain, putative 0.0086 0.5012 0.2326
Leishmania major alpha tubulin 0.0152 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0152 1 1
Leishmania major beta tubulin 0.0152 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0152 1 1
Trichomonas vaginalis tubulin, putative 0.0152 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0152 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0152 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0152 1 1
Echinococcus multilocularis tubulin subunit TubB 0.0152 1 1
Schistosoma mansoni tubulin subunit beta 0.0152 1 1
Leishmania major gamma-tubulin 0.0152 1 1
Trichomonas vaginalis tubulin, putative 0.0086 0.5012 0.2326
Plasmodium vivax delta tubulin, putative 0.0066 0.35 0.2921
Giardia lamblia Beta tubulin 0.0152 1 1
Leishmania major alpha tubulin 0.0152 1 1
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0086 0.5012 0.4568
Loa Loa (eye worm) tubulin alpha 2 0.0086 0.5012 0.4568
Brugia malayi Tubulin gamma chain 0.0152 1 1
Plasmodium vivax tubulin alpha chain, putative 0.0152 1 1
Echinococcus granulosus tubulin epsilon chain 0.0152 1 1
Echinococcus granulosus tubulin alpha chain 0.0152 1 1
Echinococcus granulosus alpha tubulin 0.0152 1 1
Trypanosoma brucei zeta tubulin, putative 0.0066 0.35 0.2921
Echinococcus multilocularis tubulin alpha 3 chain 0.0152 1 1
Brugia malayi beta-tubulin, identical 0.0152 1 1
Plasmodium vivax tubulin beta chain, putative 0.0152 1 1
Mycobacterium tuberculosis Cell division protein FtsZ 0.0066 0.35 0.5
Mycobacterium ulcerans cell division protein FtsZ 0.0066 0.35 0.5
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0066 0.35 0.2921
Trypanosoma cruzi tubulin delta chain 0.0066 0.35 0.2921
Mycobacterium leprae cell division protein FtsZ 0.0066 0.35 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0152 1 1
Leishmania major beta tubulin 0.0152 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0152 1 1
Treponema pallidum cell division protein FtsZ 0.0066 0.35 0.5
Leishmania major alpha tubulin 0.0152 1 1
Schistosoma mansoni tubulin subunit beta 0.0152 1 1
Plasmodium falciparum alpha tubulin 1 0.0152 1 1
Loa Loa (eye worm) hypothetical protein 0.0152 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0086 0.5012 0.2326
Leishmania major beta tubulin 0.0152 1 1
Loa Loa (eye worm) tubulin beta-2A chain 0.0152 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0152 1 1
Giardia lamblia Alpha-tubulin 0.0152 1 1
Trypanosoma brucei alpha tubulin 0.0152 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0152 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0152 1 1
Trypanosoma brucei beta tubulin 0.0152 1 1
Schistosoma mansoni alpha tubulin 0.0152 1 1
Brugia malayi Tubulin alpha-2 chain 0.0152 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0152 1 1
Echinococcus granulosus tubulin beta 4A class IVa 0.0152 1 1
Brugia malayi tubulin alpha chain - mouse 0.0152 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0152 1 1
Leishmania major alpha tubulin 0.0152 1 1
Giardia lamblia Alpha-tubulin 0.0152 1 1
Entamoeba histolytica tubulin gamma chain 0.0152 1 0.5
Schistosoma mansoni alpha tubulin 0.0152 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0152 1 1
Echinococcus multilocularis tubulin gamma 1 chain 0.0152 1 1
Plasmodium falciparum tubulin epsilon chain, putative 0.0152 1 1
Echinococcus granulosus tubulin alpha chain 0.0152 1 1
Loa Loa (eye worm) tubulin alpha 2 0.0086 0.5012 0.4568
Loa Loa (eye worm) hypothetical protein 0.0086 0.5012 0.4568
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0152 1 1
Toxoplasma gondii beta-tubulin, putative 0.0152 1 1
Echinococcus granulosus tubulin alpha 1C chain 0.0152 1 1
Echinococcus multilocularis tubulin alpha 0.0152 1 1
Schistosoma mansoni tubulin subunit beta 0.0152 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0086 0.5012 0.2326
Echinococcus granulosus beta tubulin 0.0152 1 1
Schistosoma mansoni tubulin subunit beta 0.0152 1 1
Loa Loa (eye worm) alpha-tubulin 0.0152 1 1
Leishmania major beta tubulin 0.0152 1 1
Echinococcus granulosus peroxisome assembly protein 26 0.0152 1 1
Plasmodium vivax tubulin alpha chain, putative 0.0152 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0086 0.5012 0.2326
Trypanosoma brucei epsilon tubulin 0.0152 1 1
Schistosoma mansoni tubulin subunit gamma 0.0152 1 1
Echinococcus multilocularis beta tubulin 0.0152 1 1
Echinococcus multilocularis hypothetical protein 0.0152 1 1
Trypanosoma cruzi zeta tubulin, putative 0.0066 0.35 0.2921
Loa Loa (eye worm) BEN-1 protein 0.0152 1 1
Giardia lamblia Beta tubulin 0.0152 1 1
Brugia malayi Tubulin alpha chain 0.0152 1 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0152 1 1
Brugia malayi alpha-tubulin 0.0152 1 1
Echinococcus multilocularis tubulin beta 1 chain 0.0152 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0152 1 1
Trypanosoma cruzi epsilon tubulin, putative 0.0152 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0152 1 1
Echinococcus granulosus tubulin alpha chain 0.0152 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0152 1 1
Trypanosoma cruzi tubulin delta chain 0.0066 0.35 0.2921
Leishmania major beta tubulin 0.0152 1 1
Loa Loa (eye worm) alpha-tubulin 0.0152 1 1
Toxoplasma gondii alpha tubulin TUBA1 0.0152 1 1
Echinococcus multilocularis tubulin alpha chain 0.0152 1 1
Loa Loa (eye worm) tubulin alpha chain 0.0152 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0152 1 1
Schistosoma mansoni tubulin subunit beta 0.0152 1 1
Trypanosoma brucei beta tubulin 0.0152 1 1
Giardia lamblia Gamma tubulin 0.0152 1 1
Echinococcus granulosus tubulin alpha 3 chain 0.0152 1 1
Leishmania major beta tubulin 0.0152 1 1
Leishmania major beta tubulin 0.0152 1 1
Loa Loa (eye worm) tubulin beta chain 0.0066 0.35 0.2921
Leishmania major beta tubulin 0.0152 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0086 0.5012 0.2326
Schistosoma mansoni tubulin subunit alpha 0.0152 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0152 1 1
Loa Loa (eye worm) tubulin alpha-3 chain 0.0066 0.35 0.2921
Entamoeba histolytica tubulin family protein 0.0152 1 0.5
Leishmania major beta tubulin 0.0152 1 1
Brugia malayi Cell division protein ftsZ 0.0066 0.35 0.35
Trypanosoma brucei tubulin delta chain 0.0066 0.35 0.2921
Plasmodium falciparum alpha tubulin 2 0.0152 1 1
Echinococcus granulosus tubulin alpha 1C chain 0.0152 1 1
Echinococcus granulosus tubulin alpha 3 chain 0.0152 1 1
Schistosoma mansoni tubulin subunit epsilon 0.0152 1 1
Trypanosoma cruzi beta tubulin, putative 0.0152 1 1
Brugia malayi Tubulin beta chain 0.0066 0.35 0.35
Echinococcus multilocularis tubulin subunit beta 0.0152 1 1
Trypanosoma cruzi zeta tubulin, putative 0.0066 0.35 0.2921
Leishmania major zeta tubulin, putative 0.0066 0.35 0.2921
Leishmania major epsilon tubulin, putative 0.0152 1 1
Loa Loa (eye worm) tubulin alpha-2 chain 0.0152 1 1
Echinococcus granulosus tubulin alpha 0.0152 1 1
Leishmania major beta tubulin 0.0152 1 1
Leishmania major alpha tubulin 0.0152 1 1
Leishmania major alpha tubulin 0.0152 1 1
Brugia malayi Tubulin beta chain 0.0086 0.5012 0.5012
Trichomonas vaginalis tubulin beta chain, putative 0.0152 1 1
Trypanosoma brucei alpha tubulin 0.0152 1 1
Leishmania major alpha tubulin 0.0152 1 1
Echinococcus granulosus tubulin alpha chain 0.0152 1 1
Schistosoma mansoni tubulin subunit alpha 0.0152 1 1
Loa Loa (eye worm) tubulin beta chain 0.0152 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0152 1 1
Trypanosoma brucei alpha tubulin 0.0152 1 1
Leishmania major beta tubulin 0.0152 1 1
Trypanosoma brucei beta tubulin 0.0152 1 1
Echinococcus multilocularis tubulin epsilon chain 0.0152 1 1
Echinococcus multilocularis peroxisome assembly protein 26 0.0152 1 1
Trypanosoma brucei alpha tubulin 0.0152 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0152 1 1
Trypanosoma cruzi epsilon tubulin, putative 0.0152 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0152 1 1
Echinococcus granulosus tubulin alpha chain 0.0152 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0152 1 1
Trypanosoma brucei beta tubulin 0.0152 1 1
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0066 0.35 0.2921
Plasmodium falciparum tubulin beta chain 0.0152 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0152 1 1
Entamoeba histolytica tubulin alpha-1 chain 0.0152 1 0.5
Leishmania major beta tubulin 0.0152 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0152 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0152 1 1
Schistosoma mansoni tubulin subunit alpha 0.0152 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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