Detailed information for compound 54446

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 768.734 | Formula: C41H35F3N4O8
  • H donors: 3 H acceptors: 6 LogP: 8.45 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC(C)(C)C)NC(C(=O)Nc1ccc(cc1C(=O)c1ccccc1)NC(=O)/C=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-])Cc1ccc(cc1)C(F)(F)F
  • InChi: 1S/C41H35F3N4O8/c1-40(2,3)56-39(52)47-34(23-25-9-13-28(14-10-25)41(42,43)44)38(51)46-33-20-15-29(24-32(33)37(50)27-7-5-4-6-8-27)45-36(49)22-19-31-18-21-35(55-31)26-11-16-30(17-12-26)48(53)54/h4-22,24,34H,23H2,1-3H3,(H,45,49)(H,46,51)(H,47,52)/b22-19+
  • InChiKey: KHVQFKZXEGQJHS-ZBJSNUHESA-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
Trichomonas vaginalis conserved hypothetical protein 0.00394977 0.0626056 0.943508
Giardia lamblia Ribokinase 0.00394977 0.0626056 0.936402
Echinococcus multilocularis adenosine kinase 0.0429172 1 1
Echinococcus granulosus cyclins 0.00180971 0.0111245 0.00694547
Trichomonas vaginalis ribokinase, putative 0.00394977 0.0626056 0.943508
Trichomonas vaginalis cyclin B, putative 0.00409512 0.066102 1
Echinococcus multilocularis cyclin b3 0.00180971 0.0111245 0.00694547
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.00155882 0.00508899 0.000884413
Loa Loa (eye worm) hypothetical protein 0.00394977 0.0626056 0.0586441
Loa Loa (eye worm) hypothetical protein 0.00409512 0.066102 0.0621553
Trypanosoma brucei adenosine kinase, putative 0.0429172 1 1
Trichomonas vaginalis cyclins, putative 0.00409512 0.066102 1
Trypanosoma cruzi adenosine kinase, putative 0.0429172 1 1
Trichomonas vaginalis cyclins, putative 0.00409512 0.066102 1
Trichomonas vaginalis ribokinase, putative 0.00394977 0.0626056 0.943508
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.00394977 0.0626056 0.943508
Trichomonas vaginalis cyclin D, putative 0.00180971 0.0111245 0.111744
Echinococcus multilocularis cyclins 0.00180971 0.0111245 0.00694547
Loa Loa (eye worm) hypothetical protein 0.0429172 1 1
Mycobacterium ulcerans carbohydrate kinase CbhK 0.00394977 0.0626056 0.5
Echinococcus multilocularis cyclins 0.00180971 0.0111245 0.00694547
Giardia lamblia G2/mitotic-specific cyclin B 0.00409512 0.066102 1
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.00394977 0.0626056 0.0586441
Trichomonas vaginalis cyclin B, putative 0.00180971 0.0111245 0.111744
Loa Loa (eye worm) hypothetical protein 0.00409512 0.066102 0.0621553
Echinococcus granulosus cyclin b3 0.00180971 0.0111245 0.00694547
Trichomonas vaginalis cyclin B, putative 0.00409512 0.066102 1
Trichomonas vaginalis conserved hypothetical protein 0.00180971 0.0111245 0.111744
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.00394977 0.0626056 0.0586441
Echinococcus granulosus cyclins 0.00180971 0.0111245 0.00694547
Schistosoma mansoni serine/threonine protein kinase 0.00155882 0.00508899 0.000884413
Onchocerca volvulus 0.00409512 0.066102 0.00415072
Schistosoma mansoni serine/threonine protein kinase 0.00155882 0.00508899 0.000884413
Trichomonas vaginalis cyclin B, putative 0.00409512 0.066102 1
Echinococcus multilocularis cyclins 0.00180971 0.0111245 0.00694547
Echinococcus multilocularis cyclins 0.00180971 0.0111245 0.00694547
Echinococcus granulosus cyclin B 0.00409512 0.066102 0.0621553
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.00394977 0.0626056 0.5
Trichomonas vaginalis cyclin D, putative 0.00180971 0.0111245 0.111744
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.00394977 0.0626056 0.943508
Schistosoma mansoni serine/threonine protein kinase 0.00155882 0.00508899 0.000884413
Trichomonas vaginalis cyclins, putative 0.00274785 0.0336923 0.476365
Echinococcus multilocularis cyclins 0.00180971 0.0111245 0.00694547
Echinococcus granulosus cyclins 0.00180971 0.0111245 0.00694547
Mycobacterium leprae Probable adenosine kinase adk 0.00394977 0.0626056 0.5
Entamoeba histolytica cyclin family protein 0.00180971 0.0111245 0.111744
Leishmania major adenosine kinase, putative 0.0429172 1 1
Echinococcus granulosus ribokinase 0.00394977 0.0626056 0.0586441
Schistosoma mansoni adenosine kinase 0.0429172 1 1
Trichomonas vaginalis cyclins, putative 0.00409512 0.066102 1
Mycobacterium tuberculosis Adenosine kinase 0.00394977 0.0626056 0.5
Echinococcus granulosus G2:mitotic specific cyclin B3 0.00180971 0.0111245 0.00694547
Echinococcus granulosus cyclins 0.00180971 0.0111245 0.00694547
Trypanosoma brucei mitotic cyclin 6 0.00409512 0.066102 0.00373
Echinococcus multilocularis cyclins 0.00180971 0.0111245 0.00694547
Mycobacterium ulcerans fructokinase, PfkB 0.00394977 0.0626056 0.5
Entamoeba histolytica cyclin family protein 0.00180971 0.0111245 0.111744
Entamoeba histolytica ribokinase, putative 0.00394977 0.0626056 0.943508
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.00409512 0.066102 0.00373
Leishmania major cyclin 0.00409512 0.066102 0.00373
Trypanosoma cruzi CYC2-like cyclin, putative 0.00409512 0.066102 0.00373
Onchocerca volvulus 0.0389674 0.904985 1
Echinococcus multilocularis ribokinase 0.00394977 0.0626056 0.0586441
Echinococcus multilocularis cyclin B3 1 0.00180971 0.0111245 0.00694547
Schistosoma mansoni cyclins 0.00180971 0.0111245 0.00694547
Brugia malayi Cyclin, N-terminal domain containing protein 0.00180971 0.0111245 0.00694547
Loa Loa (eye worm) hypothetical protein 0.00394977 0.0626056 0.0586441
Trypanosoma cruzi cyclin, putative 0.00409512 0.066102 0.00373
Trichomonas vaginalis cyclins, putative 0.00180971 0.0111245 0.111744
Plasmodium falciparum cyclin 0.00180971 0.0111245 0.5
Toxoplasma gondii kinase, pfkB family protein 0.0429172 1 1
Trypanosoma brucei adenosine kinase, putative 0.0429172 1 1
Loa Loa (eye worm) cyclin domain-containing protein 0.00180971 0.0111245 0.00694547
Echinococcus multilocularis cyclin B 0.00409512 0.066102 0.0621553
Trypanosoma cruzi cyclin, putative 0.00409512 0.066102 0.00373
Trypanosoma cruzi adenosine kinase, putative 0.0429172 1 1
Entamoeba histolytica kinase, PfkB family 0.00394977 0.0626056 0.943508
Brugia malayi Cyclin, N-terminal domain containing protein 0.00409512 0.066102 0.0621553
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.00180971 0.0111245 0.00694547
Trichomonas vaginalis cyclin A, putative 0.00409512 0.066102 1
Brugia malayi Adenosine kinase-like 0.0429172 1 1
Schistosoma mansoni cyclin B 0.00409512 0.066102 0.0621553
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.00155882 0.00508899 0.000884413
Trichomonas vaginalis cyclin B, putative 0.00409512 0.066102 1
Brugia malayi Ribokinase 0.00394977 0.0626056 0.0586441
Echinococcus granulosus beta-adrenergic receptor kinase 0.00155882 0.00508899 0.000884413
Schistosoma mansoni ribokinase 0.00394977 0.0626056 0.0586441
Trichomonas vaginalis ribokinase, putative 0.00394977 0.0626056 0.943508
Entamoeba histolytica cyclin, putative 0.00409512 0.066102 1
Echinococcus granulosus cyclins 0.00180971 0.0111245 0.00694547
Echinococcus granulosus adenosine kinase 0.0429172 1 1
Schistosoma mansoni cyclin B3 0.00180971 0.0111245 0.00694547
Toxoplasma gondii kinase, pfkB family protein 0.00394977 0.0626056 0.0626056
Brugia malayi Cyclin, N-terminal domain containing protein 0.00409512 0.066102 0.0621553
Echinococcus multilocularis beta adrenergic receptor kinase 0.00155882 0.00508899 0.000884413
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.00155882 0.00508899 0.000884413
Echinococcus granulosus cyclin B3 1 0.00180971 0.0111245 0.00694547
Trypanosoma cruzi cyclin 6, putative 0.00409512 0.066102 0.00373
Entamoeba histolytica fructokinase, putative 0.00394977 0.0626056 0.943508
Loa Loa (eye worm) hypothetical protein 0.00228541 0.0225678 0.0184371
Trichomonas vaginalis cyclin B3, putative 0.00180971 0.0111245 0.111744
Brugia malayi hypothetical protein 0.00394977 0.0626056 0.0586441
Mycobacterium tuberculosis Ribokinase RbsK 0.00394977 0.0626056 0.5
Echinococcus multilocularis cyclins 0.00180971 0.0111245 0.00694547
Entamoeba histolytica cyclin, putative 0.00180971 0.0111245 0.111744
Schistosoma mansoni adenosine kinase 0.0429172 1 1
Trichomonas vaginalis cyclins, putative 0.00409512 0.066102 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) 0 Cytotoxicity against HeLa cells after 72 hrs ChEMBL. 16279776
IC50 (binding) = 285 nM Inhibition of Saccharomyces cerevisiae FTase ChEMBL. 16279776
IC50 (functional) = 3200 nM Anti-malarial activity against Plasmodium falciparum strain Dd2 ChEMBL. 12699750
IC50 (functional) = 3200 nM Anti-malarial activity against Plasmodium falciparum strain Dd2 ChEMBL. 12699750
LC50 (functional) > 50 uM Inhibition of Trypanosoma cruzi Tulahuen in BALB/c mouse blood ChEMBL. 16279776
LC50 (functional) > 50 uM Inhibition of Trypanosoma cruzi Tulahuen in BALB/c mouse blood ChEMBL. 16279776

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 12699750

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

2 literature references were collected for this gene.

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