Detailed information for compound 1913633

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.364 | Formula: C23H15F4NO3
  • H donors: 1 H acceptors: 1 LogP: 6.38 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)c(=O)c(c([nH]2)C)c1ccc(cc1)Oc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C23H15F4NO3/c1-13-21(22(29)19-12-15(24)4-11-20(19)28-13)14-2-5-16(6-3-14)30-17-7-9-18(10-8-17)31-23(25,26)27/h2-12H,1H3,(H,28,29)
  • InChiKey: CLDLALRBVDRQLX-UHFFFAOYSA-N  


Substructure search Similarity search

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
Trypanosoma brucei beta tubulin 0.00149634 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Toxoplasma gondii beta-tubulin, putative 0.00149634 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.00149634 0.5 0.5
Giardia lamblia Beta tubulin 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Echinococcus multilocularis tubulin beta 1 chain 0.00149634 0.5 0.5
Loa Loa (eye worm) beta-tubulin 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.00149634 0.5 0.5
Toxoplasma gondii beta-1 tubulin, putative 0.00149634 0.5 0.5
Trypanosoma brucei beta tubulin 0.00149634 0.5 0.5
Brugia malayi beta-tubulin, identical 0.00149634 0.5 0.5
Trichomonas vaginalis tubulin, putative 0.00149634 0.5 0.5
Echinococcus multilocularis beta tubulin 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.00149634 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.00149634 0.5 0.5
Entamoeba histolytica tubulin family protein 0.00149634 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.00149634 0.5 0.5
Echinococcus granulosus tubulin beta 1 chain 0.00149634 0.5 0.5
Trypanosoma cruzi beta tubulin, putative 0.00149634 0.5 0.5
Giardia lamblia Beta tubulin 0.00149634 0.5 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.00149634 0.5 0.5
Giardia lamblia Beta tubulin 0.00149634 0.5 0.5
Echinococcus granulosus tubulin subunit beta 0.00149634 0.5 0.5
Echinococcus granulosus beta tubulin 0.00149634 0.5 0.5
Echinococcus granulosus beta tubulin 0.00149634 0.5 0.5
Loa Loa (eye worm) tubulin beta-4 chain 0.00149634 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.00149634 0.5 0.5
Loa Loa (eye worm) BEN-1 protein 0.00149634 0.5 0.5
Echinococcus multilocularis tubulin, beta 4A class IVa 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Trypanosoma brucei beta tubulin 0.00149634 0.5 0.5
Echinococcus granulosus tubulin beta 4A class IVa 0.00149634 0.5 0.5
Toxoplasma gondii beta tubulin 0.00149634 0.5 0.5
Brugia malayi Tubulin beta-1 chain 0.00149634 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Echinococcus multilocularis beta tubulin 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Entamoeba histolytica tubulin family protein 0.00149634 0.5 0.5
Loa Loa (eye worm) tubulin beta-2A chain 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Plasmodium vivax tubulin beta chain, putative 0.00149634 0.5 0.5
Loa Loa (eye worm) BEN-1 protein 0.00149634 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.00149634 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.00149634 0.5 0.5
Trichomonas vaginalis tubulin alpha chain, putative 0.00149634 0.5 0.5
Loa Loa (eye worm) tubulin beta chain 0.00149634 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.00149634 0.5 0.5
Loa Loa (eye worm) tubulin beta-1 chain 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Trypanosoma brucei beta tubulin 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.00149634 0.5 0.5
Plasmodium falciparum tubulin beta chain 0.00149634 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.00149634 0.5 0.5
Trichomonas vaginalis tubulin gamma chain, putative 0.00149634 0.5 0.5
Leishmania major beta tubulin 0.00149634 0.5 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.00149634 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.00149634 0.5 0.5
Echinococcus multilocularis tubulin subunit beta 0.00149634 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.00149634 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.7 nM Antimalarial activity against atovaquone-resistant clinical isolate Plasmodium falciparum TM90-C2B infected in human red blood cells assessed as suppression of parasitemia after 72 hrs by SYBR Green I-based fluorescence method ChEMBL. 24720377
ED50 (functional) = 0.1 mg/kg/day Antimalarial activity against Plasmodium yoelii MR4 MRA-428 infected in mouse CF1 assessed as reduction on parasite burden administered through oral gavage once daily for 4 days ChEMBL. 24720377
IC50 (ADMET) > 10 uM Cytotoxicity against human HepG2 cells after 24 hrs incubation by Alamar Blue assay ChEMBL. 24720377

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24720377
Plasmodium falciparum ChEMBL23 24720377

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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