Detailed information for compound 1116979

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 603.874 | Formula: C39H57NO4
  • H donors: 2 H acceptors: 3 LogP: 10.24 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)Nc1ccccc1C(=O)OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C
  • InChi: 1S/C39H57NO4/c1-24(2)26-15-20-39(23-44-34(43)27-11-9-10-12-29(27)40-25(3)41)22-21-37(7)28(33(26)39)13-14-31-36(6)18-17-32(42)35(4,5)30(36)16-19-38(31,37)8/h9-12,26,28,30-33,42H,1,13-23H2,2-8H3,(H,40,41)/t26-,28+,30-,31+,32-,33+,36-,37+,38+,39+/m0/s1
  • InChiKey: QNDIGNIVTOJCRU-GTUFNTTASA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 tar DNA-binding protein 0.007 0.2758 0.2758
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0167 0.5
Leishmania major hypothetical protein, conserved 0.0058 0.2088 0.6777
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0076 0.3081 1
Brugia malayi hypothetical protein 0.0058 0.2088 0.757
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0076 0.3081 1
Echinococcus granulosus dna polymerase eta 0.0053 0.1835 0.1835
Echinococcus multilocularis dna polymerase eta 0.0053 0.1835 0.1835
Onchocerca volvulus 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0069 0.2719 0.8824
Plasmodium falciparum ataxin-2 like protein, putative 0.0058 0.2088 1
Onchocerca volvulus Cathepsin L homolog 0.002 0 0.5
Schistosoma mansoni hypothetical protein 0.0201 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0076 0.3081 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.2758 0.2758
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0167 0.0167
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.2758 1
Schistosoma mansoni hypothetical protein 0.0026 0.0332 0.0332
Plasmodium vivax ataxin-2 like protein, putative 0.0058 0.2088 1
Leishmania major cathepsin L-like protease 0.0076 0.3081 1
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0167 0.0167
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0167 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0026 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0058 0.2088 0.757
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0167 0.0167
Schistosoma mansoni tar DNA-binding protein 0.007 0.2758 0.2758
Onchocerca volvulus 0.002 0 0.5
Leishmania major cathepsin L-like protease 0.0076 0.3081 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0076 0.3081 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.0167 0.5
Trypanosoma cruzi cruzipain precursor, putative 0.0076 0.3081 1
Loa Loa (eye worm) TAR-binding protein 0.007 0.2758 1
Brugia malayi hypothetical protein 0.0037 0.0959 0.3478
Onchocerca volvulus Cathepsin L homolog 0.002 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0167 0.0543
Schistosoma mansoni tar DNA-binding protein 0.007 0.2758 0.2758
Onchocerca volvulus 0.002 0 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0167 0.0607
Plasmodium falciparum ataxin-2 like protein, putative 0.0058 0.2088 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0167 0.0607
Leishmania major cathepsin L-like protease 0.0076 0.3081 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0037 0.0964 0.4616
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0076 0.3081 1
Onchocerca volvulus 0.002 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0076 0.3081 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0026 0.0332 0.0332
Onchocerca volvulus 0.002 0 0.5
Loa Loa (eye worm) RNA binding protein 0.007 0.2758 1
Echinococcus granulosus tar DNA binding protein 0.007 0.2758 0.2758
Onchocerca volvulus Cathepsin F homolog 0.002 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0076 0.3081 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0167 0.0543
Trypanosoma brucei PAB1-binding protein , putative 0.0058 0.2088 0.6592
Trypanosoma cruzi cysteine peptidase, putative 0.0076 0.3081 1
Onchocerca volvulus 0.002 0 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0053 0.1835 0.5957
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0076 0.3081 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.1835 0.6654
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0167 0.0543
Trypanosoma cruzi PAB1-binding protein , putative 0.0058 0.2088 0.6777
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0076 0.3081 1
Trypanosoma cruzi cysteine peptidase, putative 0.0076 0.3081 1
Brugia malayi TAR-binding protein 0.007 0.2758 1
Schistosoma mansoni hypothetical protein 0.0201 1 1
Brugia malayi RNA binding protein 0.007 0.2758 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0167 0.5
Leishmania major DNA polymerase eta, putative 0.0053 0.1835 0.5957
Brugia malayi ImpB/MucB/SamB family protein 0.0053 0.1835 0.6654
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0167 0.0167
Trypanosoma cruzi major cysteine proteinase, putative 0.006 0.2187 0.7098
Echinococcus multilocularis tar DNA binding protein 0.007 0.2758 0.2758
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0076 0.3081 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.2758 0.2758
Trypanosoma cruzi PAB1-binding protein , putative 0.0058 0.2088 0.6777
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0167 0.0543
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0076 0.3081 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0167 1
Schistosoma mansoni DNA polymerase eta 0.0053 0.1835 0.1835
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0167 1
Leishmania major DNA polymerase eta, putative 0.0037 0.0964 0.3128
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0167 0.0167
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0167 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.0167 0.0167
Trypanosoma brucei DNA polymerase eta, putative 0.0053 0.1835 0.5725
Trypanosoma cruzi cysteine peptidase, putative 0.0076 0.3081 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0167 0.5
Echinococcus multilocularis geminin 0.0201 1 1
Brugia malayi RNA recognition motif domain containing protein 0.007 0.2758 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0167 0.0543
Leishmania major DNA polymerase kappa, putative 0.0023 0.0167 0.0543
Toxoplasma gondii LsmAD domain-containing protein 0.0058 0.2088 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0037 0.0964 0.3128

Activities

No activities found for this compound.

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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