Detailed information for compound 144917

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 913.063 | Formula: C50H64N4O12
  • H donors: 5 H acceptors: 7 LogP: 6.73 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)CN1CCN(CC1)/N=C/c1cc2c3c(c1NC(=O)/C(=C\C=C\C(C)C(O)C(C)C(C(C(C(C(/C=C/OC1(C(=O)c2c(c(c3O)C)O1)C)OC)C)OC(=O)C)C)O)/C)O
  • InChi: 1S/C50H64N4O12/c1-27-13-11-14-28(2)49(61)52-41-35(25-51-54-20-18-53(19-21-54)26-34-15-12-16-36(23-34)62-9)24-37-39(45(41)59)44(58)32(6)47-40(37)48(60)50(8,66-47)64-22-17-38(63-10)29(3)46(65-33(7)55)31(5)43(57)30(4)42(27)56/h11-17,22-25,27,29-31,38,42-43,46,56-59H,18-21,26H2,1-10H3,(H,52,61)/b13-11+,22-17+,28-14-,51-25+
  • InChiKey: KNTBQFUUAPCRIF-UBNSPBHHSA-N  


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
Woolly monkey sarcoma virus Simian sarcoma virus Pol protein Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense RNase H/Integrase core domain containing protein, putative Get druggable targets OG5_134588 All targets in OG5_134588
Echinococcus multilocularis pol protein Get druggable targets OG5_134588 All targets in OG5_134588
Trypanosoma congolense Integrase core domain containing protein, putative Get druggable targets OG5_134588 All targets in OG5_134588
Echinococcus multilocularis pol protein Get druggable targets OG5_134588 All targets in OG5_134588
Echinococcus multilocularis pol protein Get druggable targets OG5_134588 All targets in OG5_134588
Echinococcus multilocularis pol protein Get druggable targets OG5_134588 All targets in OG5_134588
Trypanosoma congolense Integrase core domain containing protein, putative Get druggable targets OG5_134588 All targets in OG5_134588
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum hypothetical protein Simian sarcoma virus Pol protein   294 aa 247 aa 23.5 %
Dictyostelium discoideum hypothetical protein Simian sarcoma virus Pol protein   294 aa 251 aa 25.1 %
Schistosoma japonicum similar to Uncharacterized protein F44E2.2, putative Simian sarcoma virus Pol protein   294 aa 268 aa 28.7 %
Candida albicans hypothetical protein Simian sarcoma virus Pol protein   294 aa 254 aa 26.8 %
Schistosoma japonicum similar to Uncharacterized protein F44E2.2, putative Simian sarcoma virus Pol protein   294 aa 281 aa 27.0 %
Dictyostelium discoideum hypothetical protein Simian sarcoma virus Pol protein   294 aa 251 aa 25.1 %
Schistosoma japonicum similar to Uncharacterized protein F44E2.2, putative Simian sarcoma virus Pol protein   294 aa 278 aa 27.7 %
Schistosoma japonicum similar to Uncharacterized protein F44E2.2, putative Simian sarcoma virus Pol protein   294 aa 277 aa 28.9 %
Dictyostelium discoideum hypothetical protein Simian sarcoma virus Pol protein   294 aa 251 aa 25.1 %
Schistosoma japonicum similar to Uncharacterized protein F44E2.2, putative Simian sarcoma virus Pol protein   294 aa 291 aa 26.1 %
Candida albicans possible C-terminus Simian sarcoma virus Pol protein   294 aa 254 aa 26.8 %
Schistosoma japonicum similar to Uncharacterized protein F44E2.2, putative Simian sarcoma virus Pol protein   294 aa 269 aa 29.0 %
Dictyostelium discoideum hypothetical protein Simian sarcoma virus Pol protein   294 aa 251 aa 25.1 %
Schistosoma japonicum similar to Uncharacterized protein F44E2.2, putative Simian sarcoma virus Pol protein   294 aa 250 aa 27.2 %
Schistosoma japonicum Retrovirus-related Pol polyprotein from transposon 17.6 [Includes: Protease, putative Simian sarcoma virus Pol protein   294 aa 292 aa 27.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0038 0.1069 1
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.1069 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0038 0.1069 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.1069 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.013 0.4779 0.4779
Echinococcus multilocularis pol protein 0.0259 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.1971 1
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.1069 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1971 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1971 0.4124
Mycobacterium leprae putative cytochrome p450 0.0011 0 0.5
Schistosoma mansoni ap endonuclease 0.0038 0.1069 0.2055
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0847 0.7927
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0038 0.1069 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1971 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0038 0.1069 0.5
Schistosoma mansoni hypothetical protein 0.013 0.4779 0.9191
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0038 0.1069 0.1069
Treponema pallidum exodeoxyribonuclease (exoA) 0.0038 0.1069 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1971 0.1971
Brugia malayi exodeoxyribonuclease III family protein 0.0038 0.1069 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1971 1
Brugia malayi Cytochrome P450 family protein 0.0032 0.0847 0.7927
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.1971 1
Schistosoma mansoni thyroid hormone receptor 0.014 0.52 1
Toxoplasma gondii exonuclease III APE 0.0038 0.1069 0.5422
Schistosoma mansoni ap endonuclease 0.0038 0.1069 0.2055
Echinococcus multilocularis thyroid hormone receptor alpha 0.014 0.52 0.52
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.013 0.4779 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1971 0.3791
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1971 0.3791
Mycobacterium leprae Conserved hypothetical protein 0.0011 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0038 0.1069 0.5422
Echinococcus multilocularis pol protein 0.0259 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0038 0.1069 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0038 0.1069 0.2236
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0038 0.1069 0.5422
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.1069 0.5
Echinococcus multilocularis pol protein 0.0259 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.1971 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0038 0.1069 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0038 0.1069 1
Schistosoma mansoni thyroid hormone receptor 0.014 0.52 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0038 0.1069 0.5422

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.00001 M l-1 Ability to inhibit simian sarcoma virus reverse transcriptase ChEMBL. 6154141
IC50 (binding) = 0.00001 M l-1 Ability to inhibit simian sarcoma virus reverse transcriptase ChEMBL. 6154141
IC50 (binding) = 0.00012 M l-1 Ability to inhibit mouse beta DNA polymerase ChEMBL. 6154141
IC50 (binding) = 0.00012 M l-1 Ability to inhibit mouse beta DNA polymerase ChEMBL. 6154141
IC50 (binding) = 0.00014 M l-1 Ability to inhibit mouse alpha DNA polymerase ChEMBL. 6154141
Log 1/C (binding) = 5 Inhibition of simian sarcoma virus reverse transcriptase ChEMBL. 6154141
Log 1/C (binding) = 3.85 The logarithm of the reciprocal of the concentration which produces 50% inhibition of mammalian alpha DNA polymerase. ChEMBL. 6154141
Log 1/C (binding) = 3.92 The logarithm of the reciprocal of the concentration which produces 50% inhibition of mammalian beta DNA polymerase. ChEMBL. 6154141
Log 1/C (binding) = 5 Inhibition of simian sarcoma virus reverse transcriptase ChEMBL. 6154141
logP (ADMET) = 3.34 Partition coefficient (logP) ChEMBL. 6154141

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.