Detailed information for compound 1493714

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 581.629 | Formula: C31H34F3N5O3
  • H donors: 4 H acceptors: 2 LogP: 5.04 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccccc1N)/C=C/c1ccc(cc1)C(C(=O)Nc1ccc(cc1)OC(F)(F)F)NCCN1CCCCC1
  • InChi: 1S/C31H34F3N5O3/c32-31(33,34)42-25-15-13-24(14-16-25)37-30(41)29(36-18-21-39-19-4-1-5-20-39)23-11-8-22(9-12-23)10-17-28(40)38-27-7-3-2-6-26(27)35/h2-3,6-17,29,36H,1,4-5,18-21,35H2,(H,37,41)(H,38,40)/b17-10+
  • InChiKey: FOMYDJXGULFNEY-LICLKQGHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Loa Loa (eye worm) hypothetical protein 0.0019 0.2337 0.502
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0029 0.4655 1
Trypanosoma cruzi ATP-dependent RNA and DNA helicase, mitochondrial, putative 0.0051 1 1
Trypanosoma brucei ATP-dependent RNA and DNA helicase, mitochondrial, putative 0.0051 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.4269 0.8336
Leishmania major eukaryotic initiation factor 4a, putative 0.0029 0.4655 0.3025
Plasmodium vivax RNA helicase-1, putative 0.0029 0.4655 0.4655
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0029 0.4655 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0019 0.2337 0.502
Loa Loa (eye worm) hypothetical protein 0.0029 0.4655 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0029 0.4655 1
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0027 0.4269 0.8336
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0029 0.4655 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0029 0.4655 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0027 0.4269 0.9171
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0029 0.4655 0.3025
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0027 0.4269 0.2521
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0027 0.4269 0.2521
Plasmodium falciparum eukaryotic initiation factor 4A 0.0029 0.4655 0.3025
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0029 0.4655 1
Loa Loa (eye worm) RecQ helicase 0.0019 0.2337 0.502
Plasmodium vivax ATP-dependent DEAD box helicase, putative 0.0051 1 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0029 0.4655 0.3025
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0029 0.4655 1
Giardia lamblia Rrm3p helicase 0.0027 0.4269 0.8336
Leishmania major eukaryotic initiation factor 4a, putative 0.0029 0.4655 0.3025
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0029 0.4655 0.3025
Brugia malayi eukaryotic initiation factor 4A 0.0029 0.4655 0.3025
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0029 0.4655 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0027 0.4269 0.8336
Treponema pallidum ATP-dependent RNA helicase 0.0029 0.4655 1
Echinococcus granulosus eukaryotic initiation factor 4A 0.0029 0.4655 1
Toxoplasma gondii hypothetical protein 0.0051 1 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.2337 0.2337
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0029 0.4655 0.5
Plasmodium falciparum ATP-dependent RNA helicase SUV3, putative 0.0051 1 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0027 0.4269 0.9171
Loa Loa (eye worm) hypothetical protein 0.0027 0.4193 0.9009
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0027 0.4269 0.2521
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0029 0.4655 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0027 0.4269 0.2521
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.2337 0.2337
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0029 0.4655 0.4655
Schistosoma mansoni hypothetical protein 0.0027 0.4269 0.9171
Schistosoma mansoni DNA helicase recq5 0.0019 0.2337 0.502
Entamoeba histolytica recQ family helicase, putative 0.0019 0.2337 0.502
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0027 0.4269 0.2521
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0027 0.4269 0.2521
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0029 0.4655 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0029 0.4655 1
Leishmania major RNA helicase, putative,mitochondrial, putative 0.0051 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0027 0.4269 0.2521
Schistosoma mansoni DNA helicase recq1 0.0019 0.2337 0.502

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 2.9 % Selectivity ratio for induction of p21 promoter gene in human HeLa cells to induction of klf2 promoter gene in human A204 cells at 3 uM ChEMBL. 21145737
Activity (functional) = 3.4 % Selectivity ratio for induction of p21 promoter gene in human HeLa cells to induction of klf2 promoter gene in human A204 cells at 10 uM ChEMBL. 21145737
Activity (functional) = 39 % Induction of klf2 promoter gene in human A204 cells assessed as percent induction activity at 3 uM relative to SNDX-275 ChEMBL. 21145737
Activity (functional) = 40 % Induction of klf2 promoter gene in human A204 cells assessed as percent induction activity at 10 uM relative to SNDX-275 ChEMBL. 21145737
Activity (functional) = 61 % Antiproliferative activity against human HeLa cells assessed as growth at 10 uM after 24 hrs ChEMBL. 21145737
Activity (functional) = 88 % Antiproliferative activity against human A204 cells assessed as growth at 10 uM after 24 hrs ChEMBL. 21145737
Activity (functional) = 95 % Antiproliferative activity against human A204 cells assessed as growth at 3 uM after 24 hrs ChEMBL. 21145737
Activity (functional) = 105 % Antiproliferative activity against human HeLa cells assessed as growth at 3 uM after 24 hrs ChEMBL. 21145737
Activity (functional) = 112 % Induction of p21 promoter gene in human HeLa cells assessed as percent induction activity at 3 uM relative to SNDX-275 ChEMBL. 21145737
Activity (functional) = 136 % Induction of p21 promoter gene in human HeLa cells assessed as percent induction activity at 10 uM relative to SNDX-275 ChEMBL. 21145737

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.