Detailed information for compound 1796489

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.499 | Formula: C23H29FN4O4
  • H donors: 3 H acceptors: 4 LogP: 2.47 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CC1)NCCCn1c(=O)c(O)c(nc1C(C)(C)C)C(=O)NCc1ccc(cc1)F
  • InChi: 1S/C23H29FN4O4/c1-23(2,3)22-27-17(20(31)26-13-14-5-9-16(24)10-6-14)18(29)21(32)28(22)12-4-11-25-19(30)15-7-8-15/h5-6,9-10,15,29H,4,7-8,11-13H2,1-3H3,(H,25,30)(H,26,31)
  • InChiKey: KNHPJBWMVCXDRK-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608

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 tyrosine protein phosphatase non receptor type 0.0134 0.801 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0096 0.3896 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.3896 0.4864
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.3896 0.4864
Schistosoma mansoni hypothetical protein 0.0096 0.3896 0.3896
Schistosoma mansoni hypothetical protein 0.0125 0.7039 0.7039
Schistosoma mansoni carbonic anhydrase-related 0.0096 0.3896 0.3896
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0096 0.3896 0.3896
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0134 0.801 1
Echinococcus granulosus carbonic anhydrase 0.0096 0.3896 0.4864
Schistosoma mansoni carbonic anhydrase-related 0.0096 0.3896 0.3896
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0096 0.3896 0.4864
Leishmania major carbonic anhydrase-like protein 0.0096 0.3896 0.5
Echinococcus granulosus carbonic anhydrase II 0.0096 0.3896 0.4864
Loa Loa (eye worm) hypothetical protein 0.0096 0.3896 0.4864
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0134 0.801 1
Toxoplasma gondii aspartyl protease ASP5 0.0116 0.609 1
Toxoplasma gondii hypothetical protein 0.0096 0.3896 0.6397
Echinococcus multilocularis carbonic anhydrase II 0.0096 0.3896 0.4864
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0134 0.801 0.801
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0134 0.801 1
Plasmodium falciparum plasmepsin V 0.0139 0.8517 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0134 0.801 1
Schistosoma mansoni cathepsin D (A01 family) 0.0153 1 1
Plasmodium falciparum carbonic anhydrase 0.0096 0.3896 0.4574
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0096 0.3896 0.3896
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0096 0.3896 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0096 0.3896 0.4864
Echinococcus multilocularis carbonic anhydrase 0.0096 0.3896 0.4864
Echinococcus granulosus carbonic anhydrase 0.0096 0.3896 0.4864
Schistosoma mansoni carbonic anhydrase-related 0.0096 0.3896 0.3896
Plasmodium vivax plasmepsin V, putative 0.0139 0.8517 1
Echinococcus multilocularis carbonic anhydrase 0.0096 0.3896 0.4864
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0134 0.801 1
Schistosoma mansoni carbonic anhydrase 0.0096 0.3896 0.3896
Loa Loa (eye worm) carbonic anhydrase 3 0.0096 0.3896 0.4864
Echinococcus granulosus carbonic anhydrase 0.0096 0.3896 0.4864
Echinococcus multilocularis carbonic anhydrase 0.0096 0.3896 0.4864
Trypanosoma brucei RNA helicase, putative 0.0125 0.7039 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 uM Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis ChEMBL. 24084160
IC50 (binding) > 20 uM Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis ChEMBL. 24084160

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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