Detailed information for compound 1003331

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.466 | Formula: C23H24FN5O5
  • H donors: 2 H acceptors: 5 LogP: 1.87 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CNC(=O)c1nc2c(cccn2c(=O)c1O)N(C(=O)C(=O)N(C)C)C(C)C
  • InChi: 1S/C23H24FN5O5/c1-13(2)29(23(34)22(33)27(3)4)16-6-5-11-28-19(16)26-17(18(30)21(28)32)20(31)25-12-14-7-9-15(24)10-8-14/h5-11,13,30H,12H2,1-4H3,(H,25,31)
  • InChiKey: RFIKVEPXYXLFRO-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
Trypanosoma congolense RNA helicase, putative 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 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
Brugia malayi MH2 domain containing protein 0.0124 0.9632 1
Trichomonas vaginalis conserved hypothetical protein 0.004 0.1737 0.1194
Brugia malayi hypothetical protein 0.0076 0.515 0.4323
Mycobacterium ulcerans DNA polymerase IV 0.0127 1 1
Trichomonas vaginalis chromobox protein, putative 0.0072 0.4746 0.4401
Loa Loa (eye worm) heterochromatin protein 1 0.0072 0.4746 0.44
Trypanosoma brucei DNA polymerase kappa, putative 0.0063 0.389 0.389
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0071 0.4669 0.478
Leishmania major DNA polymerase kappa, putative 0.0085 0.5992 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.9632 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0063 0.389 0.389
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0072 0.4715 0.352
Trypanosoma brucei DNA polymerase eta, putative 0.0071 0.4669 0.4669
Schistosoma mansoni hypothetical protein 0.0125 0.9767 1
Brugia malayi polk-prov protein 0.0078 0.5331 0.4552
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.4715 0.4715
Plasmodium falciparum flap endonuclease 1 0.0055 0.3119 1
Brugia malayi Heterochromatin protein 1 0.0072 0.4746 0.3811
Schistosoma mansoni terminal deoxycytidyl transferase 0.0071 0.4669 0.478
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0076 0.515 0.4053
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0072 0.4715 0.352
Mycobacterium ulcerans DNA polymerase IV 0.0127 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0127 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.2028 1
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0036 0.1323 0.424
Trypanosoma brucei unspecified product 0.0049 0.2568 0.2568
Echinococcus granulosus chromobox protein 1 0.0072 0.4746 0.3558
Echinococcus multilocularis chromobox protein 1 0.0072 0.4746 0.3558
Trypanosoma brucei DNA polymerase kappa, putative 0.0127 1 1
Echinococcus multilocularis chromobox protein 1 0.0072 0.4746 0.3558
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0127 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.1737 0.0951
Trypanosoma brucei DNA polymerase kappa, putative 0.0127 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0078 0.5331 0.5331
Trypanosoma brucei DNA polymerase kappa, putative 0.0127 1 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0072 0.4715 0.4828
Trypanosoma brucei DNA polymerase IV, putative 0.0114 0.8677 0.8677
Trypanosoma brucei DNA polymerase kappa, putative 0.0127 1 1
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0055 0.3119 0.3119
Echinococcus granulosus flap endonuclease 1 0.0055 0.3119 0.1563
Loa Loa (eye worm) hypothetical protein 0.0078 0.5331 0.507
Trypanosoma brucei DNA polymerase IV, putative 0.0127 1 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0085 0.5992 1
Echinococcus granulosus dna polymerase eta 0.0071 0.4669 0.3464
Echinococcus multilocularis dna polymerase kappa 0.0127 1 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0072 0.4715 0.787
Trichomonas vaginalis flap endonuclease-1, putative 0.0055 0.3119 0.2667
Onchocerca volvulus Heterochromatin protein 1 homolog 0.004 0.1737 0.7399
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0076 0.515 0.4053
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0072 0.4715 0.3773
Schistosoma mansoni chromobox protein 0.0072 0.4746 0.4859
Trypanosoma brucei DNA polymerase kappa, putative 0.0127 1 1
Entamoeba histolytica hypothetical protein 0.0076 0.515 1
Trichomonas vaginalis chromobox protein, putative 0.0072 0.4746 0.4401
Trypanosoma cruzi DNA polymerase kappa, putative 0.0127 1 1
Echinococcus granulosus chromobox protein 1 0.0072 0.4746 0.3558
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0072 0.4715 0.7861
Loa Loa (eye worm) hypothetical protein 0.0071 0.4669 0.4312
Entamoeba histolytica hypothetical protein 0.0076 0.515 1
Schistosoma mansoni DNA polymerase eta 0.0071 0.4669 0.478
Trypanosoma brucei DNA polymerase kappa, putative 0.0078 0.5331 0.5331
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0055 0.3119 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0127 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0127 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0076 0.515 0.5272
Trichomonas vaginalis chromobox protein, putative 0.0043 0.2028 0.1505
Echinococcus multilocularis dna polymerase eta 0.0071 0.4669 0.3464
Schistosoma mansoni flap endonuclease-1 0.005 0.2618 0.268
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0085 0.5992 1
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0055 0.3119 0.3119
Brugia malayi ImpB/MucB/SamB family protein 0.0071 0.4669 0.3714
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.5992 0.5992
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0071 0.4669 0.3464
Loa Loa (eye worm) flap endonuclease-1 0.0055 0.3119 0.2535
Trichomonas vaginalis conserved hypothetical protein 0.004 0.1737 0.1194
Echinococcus multilocularis flap endonuclease 1 0.0055 0.3119 0.1563
Trypanosoma cruzi DNA polymerase kappa, putative 0.0127 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.9632 1
Schistosoma mansoni chromobox protein 0.0072 0.4746 0.4859
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.4715 0.4715
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0071 0.4669 0.3464
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0072 0.4715 0.4365
Entamoeba histolytica hypothetical protein 0.0076 0.515 1
Brugia malayi ImpB/MucB/SamB family protein 0.0071 0.4669 0.3714
Plasmodium vivax flap endonuclease 1, putative 0.0055 0.3119 1
Trypanosoma brucei unspecified product 0.0114 0.8677 0.8677
Trypanosoma cruzi DNA polymerase eta, putative 0.0071 0.4669 0.4669
Trypanosoma brucei RNA helicase, putative 0.0125 0.9767 0.9767
Schistosoma mansoni hypothetical protein 0.0076 0.515 0.5272
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0071 0.4669 0.4312
Leishmania major DNA polymerase eta, putative 0.0071 0.4669 0.7793
Entamoeba histolytica hypothetical protein 0.0076 0.515 1
Trypanosoma brucei unspecified product 0.0049 0.2568 0.2568
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0055 0.3119 0.5206
Trypanosoma brucei DNA polymerase IV, putative 0.0127 1 1
Giardia lamblia DINP protein human, muc B family 0.0085 0.5992 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0127 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0127 1 1
Giardia lamblia Flap structure-specific endonuclease 0.0055 0.3119 0.5206
Brugia malayi Flap endonuclease-1 0.0055 0.3119 0.1751
Trypanosoma brucei DNA polymerase kappa, putative 0.0063 0.389 0.389
Trypanosoma brucei DNA polymerase kappa, putative 0.0127 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.4715 0.4715
Entamoeba histolytica deoxycytidyl transferase, putative 0.0071 0.4669 0.7634
Trichomonas vaginalis chromobox protein, putative 0.0043 0.2028 0.1505
Trypanosoma brucei DNA polymerase kappa, putative 0.0127 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21 nM Inhibition of HIV1 recombinant integrase strand transfer activity ChEMBL. 19269170

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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