Detailed information for compound 1748012

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 920.184 | Formula: C65H61NO4
  • H donors: 2 H acceptors: 4 LogP: 7.08 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CN1C[C@]23[C@]4([C@@H]1C(=O)O)C1C5[C@@H]6[C@H]2C2C7C3=C3C8C4C4C1C1C9C5C5C6C6C2C2C%10C7[C@@H]7[C@H]3C3C8C8C4C4C1C1C9C9C5C5C6[C@@H]2[C@@H]2[C@@H]6[C@H]%10C7=C7C3C3C8C4C4C1C1C9C5C2C2C6C7C3C4C12
  • InChi: 1S/C65H15NO4/c67-3(68)1-66-2-64-58-50-42-32-22-14-6-4-5-8-12-10(6)18-26-20(12)30-24-16(8)17-9(5)13-11-7(4)15(14)23-29-19(11)27-21(13)31-25(17)35-34(24)46-40(30)48-38(26)44(36(42)28(18)22)52(58)54(48)60-56(46)57-47(35)41(31)49-39(27)45-37(29)43(33(23)32)51(50)59(64)53(45)55(49)61(57)65(60,64)62(66)63(69)70/h14-15,22-23,36,44,53,59,62H,1-2H2,(H,67,68)(H,69,70)/t14-,15+,22+,23?,36-,44+,53-,59-,62+,64-,65+/m1/s1
  • InChiKey: JGQCYTLLVMXXQL-VNELEEAOSA-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 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
Trypanosoma congolense DNA repair and recombination helicase protein PIF6 Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans DNA helicase 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
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
Entamoeba histolytica hypothetical protein, conserved 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
Trichomonas vaginalis conserved hypothetical protein 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
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 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
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 DNA repair and recombination protein, putative 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
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 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
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
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans similar to PIF1 DNA helicase 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
Plasmodium yoelii integrase-related 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
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 mexicana PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 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 donovani PIF1 helicase-like protein, 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 major 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
Giardia lamblia Rrm3p helicase 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
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 congolense DNA repair and recombination protein, mitochondrial precursor, 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
Onchocerca volvulus 0.0162 0 0.5
Toxoplasma gondii microneme protein MIC2 0.0162 0 0.5
Treponema pallidum hypothetical protein 0.0162 0 0.5
Entamoeba histolytica elongation factor-2 kinase, putative 0.0162 0 0.5
Plasmodium falciparum thrombospondin-related anonymous protein 0.0162 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0162 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1757 0.1862 1
Onchocerca volvulus 0.0162 0 0.5
Onchocerca volvulus 0.0162 0 0.5
Plasmodium vivax von Willebrand factor A domain-related protein, putative 0.0162 0 0.5
Plasmodium vivax circumsporozoite- and TRAP-related protein, putative 0.0162 0 0.5
Entamoeba histolytica hypothetical protein 0.0162 0 0.5
Plasmodium vivax dynein-related AAA-type ATPase, putative 0.0162 0 0.5
Brugia malayi Cache domain containing protein 0.1757 0.1862 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.3806 0.4256 1
Onchocerca volvulus 0.0162 0 0.5
Schistosoma mansoni serine-rich repeat protein 0.2049 0.2204 0.5179
Echinococcus multilocularis voltage dependent calcium channel subunit 0.3968 0.4445 0.4445
Schistosoma mansoni hypothetical protein 0.2049 0.2204 0.5179
Plasmodium falciparum circumsporozoite- and TRAP-related protein 0.0162 0 0.5
Plasmodium falciparum von Willebrand factor A domain-related protein 0.0162 0 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0162 0 0.5
Treponema pallidum 76K protein 0.0162 0 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.8724 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0162 0 0.5
Onchocerca volvulus 0.0162 0 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.3968 0.4445 0.4445
Onchocerca volvulus 0.0162 0 0.5
Onchocerca volvulus 0.0162 0 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.1919 0.2052 0.4821
Plasmodium vivax hypothetical protein, conserved 0.0162 0 0.5
Toxoplasma gondii von Willebrand factor type A domain-containing protein 0.0162 0 0.5
Plasmodium vivax thrombospondin-related anonymous protein 0.0162 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 uM Inhibitory concentration against HIV-Reverse transcriptase ChEMBL. 15686922
IC50 (binding) > 10 uM Inhibitory concentration against Hepatitis C virus-RNA-dependent RNA polymerase 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

No literature references available for this target.

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