Detailed information for compound 1522959

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.81 | Formula: C18H20ClNO2
  • H donors: 1 H acceptors: 3 LogP: 3.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CC(=O)CCc1ccc(cc1)Cl)CCc1cccnc1
  • InChi: 1S/C18H20ClNO2/c19-16-7-3-14(4-8-16)5-9-17(21)12-18(22)10-6-15-2-1-11-20-13-15/h1-4,7-8,11,13,18,22H,5-6,9-10,12H2
  • InChiKey: UCXRPSGPSVCYQU-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trichomonas vaginalis tubulin epsilon chain, putative 0.0386 0.479 0.479
Loa Loa (eye worm) tubulin alpha chain 0.0386 0.479 0.479
Echinococcus granulosus tubulin subunit TubB 0.0386 0.479 0.3541
Plasmodium falciparum alpha tubulin 2 0.0386 0.479 0.3541
Schistosoma mansoni alpha tubulin 0.0386 0.479 0.3541
Echinococcus granulosus Tubulin alpha 1 chain 0.0386 0.479 0.3541
Schistosoma mansoni tubulin subunit beta 0.0564 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0289 0.1933 0.1933
Leishmania major beta tubulin 0.0564 1 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0386 0.479 0.3541
Entamoeba histolytica tubulin family protein 0.0564 1 1
Schistosoma mansoni tubulin subunit beta 0.0564 1 1
Brugia malayi beta-tubulin, identical 0.0564 1 1
Leishmania major alpha tubulin 0.0386 0.479 0.3541
Leishmania major beta tubulin 0.0564 1 1
Echinococcus multilocularis tubulin alpha 1C chain 0.0386 0.479 0.3541
Echinococcus multilocularis beta tubulin 0.0564 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0289 0.1933 0.1933
Brugia malayi Tubulin alpha-2 chain 0.0386 0.479 0.3541
Loa Loa (eye worm) BEN-1 protein 0.0564 1 1
Leishmania major beta tubulin 0.0564 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0386 0.479 0.3541
Leishmania major beta tubulin 0.0564 1 1
Echinococcus granulosus tubulin beta 4A class IVa 0.0564 1 1
Echinococcus granulosus tubulin alpha chain 0.0386 0.479 0.3541
Echinococcus granulosus alpha tubulin 0.0386 0.479 0.3541
Loa Loa (eye worm) tubulin beta chain 0.0564 1 1
Echinococcus granulosus tubulin beta 1 chain 0.0564 1 1
Schistosoma mansoni alpha tubulin 0.0386 0.479 0.3541
Echinococcus multilocularis Tubulin beta 2C chain 0.0564 1 1
Echinococcus granulosus tubulin alpha 1C chain 0.0386 0.479 0.3541
Echinococcus multilocularis hypothetical protein 0.0386 0.479 0.3541
Echinococcus granulosus Tubulin alpha 1 chain 0.0386 0.479 0.3541
Echinococcus multilocularis Tubulin alpha 1 chain 0.0386 0.479 0.3541
Schistosoma mansoni tubulin subunit alpha 0.0386 0.479 0.3541
Leishmania major beta tubulin 0.0564 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0564 1 1
Toxoplasma gondii alpha-tubulin I, putative 0.0386 0.479 0.3541
Echinococcus granulosus tubulin alpha 3 chain 0.0386 0.479 0.3541
Trypanosoma brucei beta tubulin 0.0564 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0564 1 1
Echinococcus granulosus tubulin alpha chain 0.0386 0.479 0.3541
Echinococcus multilocularis tubulin alpha chain 0.0386 0.479 0.3541
Echinococcus multilocularis tubulin alpha 3 chain 0.0386 0.479 0.3541
Leishmania major alpha tubulin 0.0386 0.479 0.3541
Toxoplasma gondii beta-1 tubulin, putative 0.0564 1 1
Brugia malayi alpha-tubulin 0.0386 0.479 0.3541
Giardia lamblia Alpha-tubulin 0.0386 0.479 0.3541
Leishmania major beta tubulin 0.0564 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0386 0.479 0.479
Schistosoma mansoni tubulin subunit beta 0.0564 1 1
Loa Loa (eye worm) alpha-tubulin 0.0386 0.479 0.479
Trichomonas vaginalis tubulin alpha chain, putative 0.0564 1 1
Toxoplasma gondii beta-tubulin, putative 0.0564 1 1
Entamoeba histolytica tubulin family protein 0.0564 1 1
Toxoplasma gondii alpha tubulin TUBA1 0.0386 0.479 0.3541
Echinococcus multilocularis tubulin alpha 1C chain 0.0386 0.479 0.3541
Trichomonas vaginalis tubulin gamma chain, putative 0.0289 0.1933 0.1933
Leishmania major beta tubulin 0.0564 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0564 1 1
Echinococcus granulosus tubulin alpha chain 0.0386 0.479 0.3541
Leishmania major alpha tubulin 0.0386 0.479 0.3541
Echinococcus granulosus tubulin subunit beta 0.0564 1 1
Echinococcus multilocularis beta tubulin 0.0564 1 1
Giardia lamblia Beta tubulin 0.0564 1 1
Leishmania major alpha tubulin 0.0386 0.479 0.3541
Trypanosoma brucei beta tubulin 0.0564 1 1
Brugia malayi tubulin alpha-2 chain 0.0386 0.479 0.3541
Schistosoma mansoni tubulin subunit beta 0.0564 1 1
Trypanosoma brucei alpha tubulin 0.0386 0.479 0.3541
Entamoeba histolytica tubulin alpha chain, putative 0.0386 0.479 0.3541
Echinococcus multilocularis tubulin alpha chain 0.0386 0.479 0.3541
Loa Loa (eye worm) hypothetical protein 0.0261 0.1114 0.1114
Loa Loa (eye worm) alpha-tubulin 0.0386 0.479 0.479
Trypanosoma brucei alpha tubulin 0.0386 0.479 0.3541
Echinococcus granulosus Tubulin beta 2C chain 0.0564 1 1
Leishmania major beta tubulin 0.0564 1 1
Leishmania major alpha tubulin 0.0386 0.479 0.3541
Echinococcus multilocularis tubulin alpha chain 0.0386 0.479 0.3541
Schistosoma mansoni tubulin subunit beta 0.0564 1 1
Leishmania major beta tubulin 0.0564 1 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0564 1 1
Brugia malayi Tubulin alpha chain 0.0386 0.479 0.3541
Echinococcus granulosus beta tubulin 0.0564 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0564 1 1
Trypanosoma cruzi beta tubulin, putative 0.0564 1 1
Loa Loa (eye worm) tubulin gamma chain 0.0289 0.1933 0.1933
Trichomonas vaginalis tubulin beta chain, putative 0.0386 0.479 0.479
Trichomonas vaginalis tubulin beta chain, putative 0.0386 0.479 0.479
Echinococcus granulosus Tubulin beta 2C chain 0.0564 1 1
Echinococcus granulosus tubulin alpha chain 0.0386 0.479 0.3541
Leishmania major alpha tubulin 0.0386 0.479 0.3541
Echinococcus granulosus Tubulin beta 2C chain 0.0564 1 1
Leishmania major beta tubulin 0.0564 1 1
Loa Loa (eye worm) tubulin beta-2A chain 0.0564 1 1
Leishmania major beta tubulin 0.0564 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0261 0.1114 0.1114
Echinococcus granulosus peroxisome assembly protein 26 0.0386 0.479 0.3541
Giardia lamblia Beta tubulin 0.0564 1 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0564 1 1
Loa Loa (eye worm) tubulin alpha 2 0.0261 0.1114 0.1114
Plasmodium vivax tubulin alpha chain, putative 0.0386 0.479 0.3541
Trypanosoma brucei alpha tubulin 0.0386 0.479 0.3541
Leishmania major beta tubulin 0.0564 1 1
Leishmania major beta tubulin 0.0564 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0386 0.479 0.479
Giardia lamblia Beta tubulin 0.0564 1 1
Loa Loa (eye worm) tubulin alpha chain 0.0386 0.479 0.479
Leishmania major beta tubulin 0.0564 1 1
Echinococcus multilocularis peroxisome assembly protein 26 0.0386 0.479 0.3541
Trypanosoma brucei beta tubulin 0.0564 1 1
Schistosoma mansoni tubulin subunit alpha 0.0386 0.479 0.3541
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0564 1 1
Leishmania major alpha tubulin 0.0386 0.479 0.3541
Plasmodium falciparum alpha tubulin 1 0.0386 0.479 0.3541
Trichomonas vaginalis tubulin epsilon chain, putative 0.0564 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0386 0.479 0.479
Leishmania major beta tubulin 0.0564 1 1
Echinococcus granulosus tubulin alpha 1C chain 0.0386 0.479 0.3541
Echinococcus multilocularis tubulin alpha chain 0.0386 0.479 0.3541
Trypanosoma cruzi alpha tubulin, putative 0.0386 0.479 0.3541
Echinococcus multilocularis tubulin subunit beta 0.0564 1 1
Echinococcus multilocularis tubulin alpha chain 0.0386 0.479 0.3541
Toxoplasma gondii beta tubulin 0.0564 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0386 0.479 0.479
Leishmania major beta tubulin 0.0564 1 1
Schistosoma mansoni tubulin subunit alpha 0.0386 0.479 0.3541
Entamoeba histolytica tubulin alpha-1 chain 0.0386 0.479 0.3541
Trichomonas vaginalis tubulin beta chain, putative 0.0386 0.479 0.479
Leishmania major alpha tubulin 0.0386 0.479 0.3541
Echinococcus granulosus beta tubulin 0.0564 1 1
Leishmania major alpha tubulin 0.0386 0.479 0.3541
Echinococcus multilocularis tubulin beta 1 chain 0.0564 1 1
Leishmania major alpha tubulin 0.0386 0.479 0.3541
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0261 0.1114 0.1114
Trichomonas vaginalis tubulin gamma chain, putative 0.0564 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0386 0.479 0.3541
Trichomonas vaginalis tubulin epsilon chain, putative 0.0564 1 1
Schistosoma mansoni alpha tubulin 0.0386 0.479 0.3541
Trypanosoma brucei alpha tubulin 0.0386 0.479 0.3541
Echinococcus granulosus tubulin alpha chain 0.0386 0.479 0.3541
Brugia malayi Tubulin alpha-2 chain 0.0386 0.479 0.3541
Brugia malayi tubulin alpha chain - mouse 0.0386 0.479 0.3541
Giardia lamblia Alpha-tubulin 0.0386 0.479 0.3541
Echinococcus multilocularis Tubulin beta 2C chain 0.0564 1 1
Loa Loa (eye worm) tubulin alpha 2 0.0261 0.1114 0.1114
Leishmania major alpha tubulin 0.0386 0.479 0.3541
Plasmodium vivax tubulin beta chain, putative 0.0564 1 1
Schistosoma mansoni tubulin subunit beta 0.0564 1 1
Loa Loa (eye worm) hypothetical protein 0.0386 0.479 0.479
Leishmania major alpha tubulin 0.0386 0.479 0.3541
Trypanosoma brucei beta tubulin 0.0564 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0386 0.479 0.479
Echinococcus granulosus tubulin alpha 3 chain 0.0386 0.479 0.3541
Loa Loa (eye worm) beta-tubulin 0.0564 1 1
Echinococcus multilocularis tubulin subunit TubB 0.0386 0.479 0.3541
Leishmania major beta tubulin 0.0564 1 1
Loa Loa (eye worm) BEN-1 protein 0.0564 1 1
Plasmodium falciparum tubulin beta chain 0.0564 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0386 0.479 0.3541
Echinococcus multilocularis Tubulin beta 2C chain 0.0564 1 1
Loa Loa (eye worm) tubulin alpha-2 chain 0.0386 0.479 0.479
Echinococcus granulosus Tubulin beta 2C chain 0.0564 1 1
Plasmodium vivax tubulin alpha chain, putative 0.0386 0.479 0.3541
Trichomonas vaginalis tubulin, putative 0.0564 1 1
Leishmania major beta tubulin 0.0564 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 16 % Antiinflammatory activity in human whole blood assessed as inhibition of LPS-induced TNFalpha production at 10 uM treated for 30 mins followed by 5 hrs LPS challenge by ELISA-based WBCCS assay ChEMBL. 21600765

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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