Detailed information for compound 406668

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1126.77 | Formula: C68H28I2N2
  • H donors: 0 H acceptors: 0 LogP: 9.03 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[N+]1(C)C[C@@]23[C@@]4(C1)C1=c5c6c2c2c7c3c3[C@H]8[C@@H]4C4=c9c%10c8c8c3c3c7c7c%11c2[C@@H]2[C@H]6c6c5c5[C@H]([C@H]14)c1c9c4c%10c9c8c8c3c7c3c7c%11c2c2c6c6c5c1c1c4c4c9c8c3c3[C@]57[C@]2([C@H]6[C@H]1c43)C[N+](C5)(C)C.[I-].[I-]
  • InChi: 1S/C68H28N2.2HI/c1-69(2)5-65-57-41-25-13-11-9-10-12-14-16-21-31-19(12)29(17(9)25)45(57)47(31)59-49-33(21)24-28(16)44-42-26(14)18(10)30-20(11)32-22-15(13)27-23-34(22)50-54-38-35(23)51(61(65)43(27)41)55-39(38)40-37(53(49)63(55)67(59,65)7-69)36(24)52-56(40)64(54)68-8-70(3,4)6-66(68,62(44)52)58(42)46(30)48(32)60(50)68;;/h27,39-40,43,45,48,57,60H,5-8H2,1-4H3;2*1H/q+2;;/p-2/t27-,39-,40-,43+,45+,48-,57+,60+,65-,66-,67+,68+;;/m1../s1
  • InChiKey: KBPQVWUBVGLKRQ-LNHPXXNLSA-L  


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

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References
Hepatitis C virus Hepatitis C virus NS5B RNA-dependent RNA polymerase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to PIF1 DNA helicase Get druggable targets OG5_128192 All targets in OG5_128192
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei gambiense DNA repair and recombination helicase protein PIF1, putative,DNA repair and recombination protein, mitochondrial precursor, puta Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei 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
Leishmania donovani PIF1 helicase-like protein, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania donovani PIF1 helicase-like protein, putative Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans similar to putative DNA helicase involved in repair and recombination of mitochondrial DNA that also plays a role in (nuclear) c Get druggable targets OG5_128192 All targets in OG5_128192
Echinococcus multilocularis ATP dependent DNA helicase PIF1 Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania braziliensis PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania mexicana PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Schistosoma japonicum ko:K01529 PIF1 5'-to-3' DNA helicase [EC:3.6.1.-], putative Get druggable targets OG5_128192 All targets in OG5_128192
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative Get druggable targets OG5_128192 All targets in OG5_128192
Giardia lamblia Rrm3p helicase Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Echinococcus granulosus ATP dependent DNA helicase PIF1 Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans DNA helicase Get druggable targets OG5_128192 All targets in OG5_128192
Entamoeba histolytica DNA repair and recombination protein, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma congolense DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania mexicana PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania infantum PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Leishmania braziliensis PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma congolense DNA repair and recombination helicase protein PIF6 Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania infantum PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei gambiense DNA repair and recombination helicase protein PIF1, putative,DNA repair and recombination protein, mitochondrial precursor, puta Get druggable targets OG5_128192 All targets in OG5_128192
Entamoeba histolytica hypothetical protein, conserved Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative Get druggable targets OG5_128192 All targets in OG5_128192
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
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1608 0.9992 0.9992
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0221 0.1098 0.1099
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.1388 0.8581 0.8581
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0221 0.1098 0.5
Trichomonas vaginalis immunophilin, putative 0.1608 0.9992 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1608 0.9992 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0221 0.1098 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1608 0.9992 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0221 0.1098 0.5
Leishmania major peptidylprolyl isomerase-like protein 0.1608 0.9992 1
Onchocerca volvulus 0.0221 0.1098 1
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0221 0.1098 0.1098
Schistosoma mansoni fk506 binding protein 0.0221 0.1098 0.1098
Echinococcus multilocularis fk506 binding protein 0.1608 0.9992 0.9992
Schistosoma mansoni immunophilin 0.1609 1 1
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0221 0.1098 0.0804
Loa Loa (eye worm) hypothetical protein 0.1386 0.8572 0.858
Schistosoma mansoni hypothetical protein 0.0221 0.1098 0.1098
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1608 0.9992 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.1608 0.9992 1
Loa Loa (eye worm) hypothetical protein 0.0221 0.1098 0.1099
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0221 0.1098 0.1099
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0221 0.1098 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1608 0.9992 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1608 0.9992 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0221 0.1098 0.1099
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0223 0.1106 0.1106
Trypanosoma brucei hypothetical protein, conserved 0.0221 0.1098 0.0804
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0221 0.1098 0.1099
Echinococcus multilocularis 0.0221 0.1098 0.1098
Leishmania major fk506-binding protein 1-like protein 0.1608 0.9992 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0221 0.1098 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1608 0.9992 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1388 0.8581 0.8581
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0221 0.1098 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.1609 1 1
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0221 0.1098 0.0804
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0221 0.1098 0.5
Schistosoma mansoni hypothetical protein 0.01 0.032 0.032
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1608 0.9992 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1608 0.9992 1
Schistosoma mansoni immunophilin 0.1609 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1608 0.9992 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.1608 0.9992 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1609 1 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1608 0.9992 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1608 0.9992 1
Onchocerca volvulus 0.0221 0.1098 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.1609 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.1608 0.9992 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0221 0.1098 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1608 0.9992 0.9992
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1608 0.9992 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0221 0.1098 0.5
Schistosoma mansoni immunophilin 0.1388 0.8581 0.8581
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0221 0.1098 0.0804
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0221 0.1098 0.1099
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1608 0.9992 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1608 0.9992 1
Loa Loa (eye worm) FKBP5 protein 0.1608 0.9992 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0221 0.1098 0.1099
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1608 0.9992 1
Echinococcus granulosus FK506 binding protein 2 0.0221 0.1098 0.1098

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.24 uM Inhibitory concentration against Hepatitis C virus-RNA-dependent RNA polymerase ChEMBL. 15686922
IC50 (binding) = 0.24 uM Inhibitory concentration against Hepatitis C virus-RNA-dependent RNA polymerase ChEMBL. 15686922
IC50 (binding) = 1.6 uM Inhibitory concentration against HIV-Reverse transcriptase ChEMBL. 15686922
IC50 (binding) = 1.6 uM Inhibitory concentration against HIV-Reverse transcriptase ChEMBL. 15686922

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

1 literature reference was collected for this gene.

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