Detailed information for compound 932701

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 560.806 | Formula: C37H52O4
  • H donors: 1 H acceptors: 3 LogP: 9.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)OCc1ccccc1)C)C
  • InChi: 1S/C37H52O4/c1-24(2)26-14-19-37(32(40)41-22-25-10-8-7-9-11-25)21-20-35(5)27(31(26)37)12-13-29-33(3)17-16-30(39)34(4,23-38)28(33)15-18-36(29,35)6/h7-11,26-29,31,38H,1,12-23H2,2-6H3/t26-,27+,28+,29+,31+,33-,34-,35+,36+,37-/m0/s1
  • InChiKey: HUQYIDGQQSLJOI-SDVGKFTNSA-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
Leishmania major protein kinase, putative 0.0235 0.9439 1
Brugia malayi Protein kinase domain containing protein 0.0174 0.6767 0.7169
Leishmania major protein kinase, putative 0.0235 0.9439 1
Schistosoma mansoni hypothetical protein 0.0201 0.7932 0.7932
Echinococcus multilocularis serine protein kinase ATM 0.0029 0.0354 0.0354
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0325 0.0344
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.322 0.322
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0325 0.0325
Echinococcus multilocularis dual specificity 0.0174 0.6767 0.6767
Echinococcus granulosus dual specificity 0.0174 0.6767 0.6767
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0038 0.5
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0247 1 1
Echinococcus granulosus jumonji domain containing protein 0.004 0.0823 0.0823
Echinococcus granulosus dual specificity protein kinase clk2 0.0235 0.9439 0.9439
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.4264 0.4264
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0038 0.004
Giardia lamblia Kinase, CMGC CLK 0.0235 0.9439 1
Brugia malayi MH2 domain containing protein 0.0118 0.4264 0.4517
Loa Loa (eye worm) hypothetical protein 0.0029 0.0325 0.0325
Echinococcus multilocularis 0.0232 0.932 0.932
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0325 0.0325
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0174 0.6767 0.7169
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0038 0.004
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0823 0.0823
Brugia malayi jmjC domain containing protein 0.0035 0.0593 0.0628
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0593 0.0593
Plasmodium vivax serine/threonine kinase-1, putative 0.0235 0.9439 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0325 0.0344
Echinococcus granulosus serine protein kinase ATM 0.0029 0.0354 0.0354
Schistosoma mansoni serine/threonine protein kinase 0.0235 0.9439 0.9439
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0021 0.0002 0.0002
Entamoeba histolytica protein kinase, putative 0.0174 0.6767 1
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0593 0.0593
Brugia malayi Protein kinase domain containing protein 0.0235 0.9439 1
Schistosoma mansoni ap endonuclease 0.0022 0.0038 0.0038
Echinococcus granulosus peregrin 0.0029 0.0325 0.0325
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0325 0.0325
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0038 0.004
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0038 0.5
Echinococcus granulosus geminin 0.0201 0.7932 0.7932
Trichomonas vaginalis CMGC family protein kinase 0.0235 0.9439 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0038 0.5
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0325 0.0325
Toxoplasma gondii FATC domain-containing protein 0.0029 0.0354 0.0375
Entamoeba histolytica protein kinase domain containing protein 0.0174 0.6767 1
Leishmania major phosphatidylinositol kinase related protein, putative 0.0021 0.0002 0.0002
Onchocerca volvulus Alhambra homolog 0.0029 0.0325 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.1234 0.1234
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0038 0.0038
Loa Loa (eye worm) hypothetical protein 0.0172 0.6649 0.6649
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0029 0.0354 0.0375
Schistosoma mansoni hypothetical protein 0.0029 0.0325 0.0325
Entamoeba histolytica protein kinase, putative 0.0174 0.6767 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0038 0.004
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0038 0.5
Loa Loa (eye worm) hypothetical protein 0.0172 0.6649 0.6649
Echinococcus multilocularis peregrin 0.0029 0.0325 0.0325
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0354 0.0375
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0174 0.6767 0.6767
Loa Loa (eye worm) hypothetical protein 0.0232 0.932 0.932
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0247 1 1
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0325 0.0305
Schistosoma mansoni serine/threonine protein kinase 0.0174 0.6767 0.6767
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0593 0.0593
Brugia malayi PHD-finger family protein 0.0029 0.0325 0.0344
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0593 0.0593
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0174 0.6767 0.7169
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0038 0.004
Giardia lamblia PHD finger protein 15 0.0029 0.0325 0.0344
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0235 0.9439 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0025 0.0172 0.0182
Brugia malayi hypothetical protein 0.0118 0.4293 0.4548
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0174 0.6767 0.7169
Schistosoma mansoni hypothetical protein 0.0201 0.7932 0.7932
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0038 0.004
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0235 0.9439 1
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0235 0.9439 1
Plasmodium falciparum protein serine/threonine kinase-1 0.0235 0.9439 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0038 0.0038
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.4264 0.4264
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0029 0.0354 0.0375
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0235 0.9439 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0593 0.0593
Loa Loa (eye worm) hypothetical protein 0.0247 1 1
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0235 0.9439 0.9439
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.0118 0.4293 0.4293
Plasmodium falciparum phd finger protein, putative 0.0029 0.0325 0.0305
Schistosoma mansoni jumonji domain containing protein 0.0075 0.2364 0.2364
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0038 0.0056
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0029 0.0354 0.0354
Entamoeba histolytica hypothetical protein 0.0174 0.6767 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.322 0.322
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0038 0.004
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0235 0.9439 1
Echinococcus granulosus hypothetical protein 0.0232 0.932 0.932
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0038 0.004
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0038 0.0038
Echinococcus multilocularis dual specificity protein kinase clk2 0.0235 0.9439 0.9439
Brugia malayi jmjC domain containing protein 0.0094 0.322 0.3412
Toxoplasma gondii exonuclease III APE 0.0022 0.0038 0.004
Entamoeba histolytica hypothetical protein 0.0029 0.0354 0.0523
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0235 0.9439 1
Schistosoma mansoni ap endonuclease 0.0022 0.0038 0.0038
Echinococcus multilocularis geminin 0.0201 0.7932 0.7932
Schistosoma mansoni serine/threonine protein kinase 0.0235 0.9439 0.9439
Brugia malayi Bromodomain containing protein 0.0029 0.0325 0.0344
Loa Loa (eye worm) hypothetical protein 0.0118 0.4293 0.4293
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0174 0.6767 0.7169
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0235 0.9439 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0172 0.0172
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0029 0.0354 0.0375

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 14.09 uM Antiproliferative activity against mouse B16 cells after 72 hrs MTT assay ChEMBL. 25247772
IC50 (functional) = 26.09 uM Antiproliferative activity against human HeLa cells after 72 hrs MTT assay ChEMBL. 25247772

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 25247772

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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