Detailed information for compound 35543

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 553.575 | Formula: C25H33BrN2O3S2
  • H donors: 0 H acceptors: 2 LogP: 6.22 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(Cc1cccc(c1)OCCN(S(=O)(=O)c1scc(c1)Br)C)C/C=C/C#CC(C)(C)C
  • InChi: 1S/C25H33BrN2O3S2/c1-6-28(14-9-7-8-13-25(2,3)4)19-21-11-10-12-23(17-21)31-16-15-27(5)33(29,30)24-18-22(26)20-32-24/h7,9-12,17-18,20H,6,14-16,19H2,1-5H3/b9-7+
  • InChiKey: IOKUPDFFGGHLDB-VQHVLOKHSA-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
Homo sapiens squalene epoxidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana squalene monooxygenase-like protein Get druggable targets OG5_129832 All targets in OG5_129832
Leishmania donovani squalene monooxygenase-like protein Get druggable targets OG5_129832 All targets in OG5_129832
Leishmania major squalene monooxygenase-like protein Get druggable targets OG5_129832 All targets in OG5_129832
Leishmania infantum squalene monooxygenase-like protein Get druggable targets OG5_129832 All targets in OG5_129832
Candida albicans squalene epoxidase, erosterol biosynthesis Get druggable targets OG5_129832 All targets in OG5_129832
Trypanosoma brucei squalene monooxygenase, putative Get druggable targets OG5_129832 All targets in OG5_129832
Trypanosoma cruzi squalene monooxygenase, putative Get druggable targets OG5_129832 All targets in OG5_129832
Trypanosoma cruzi squalene monooxygenase, putative Get druggable targets OG5_129832 All targets in OG5_129832
Candida albicans squalene epoxidase, erosterol biosynthesis Get druggable targets OG5_129832 All targets in OG5_129832
Trypanosoma brucei gambiense squalene monooxygenase, putative Get druggable targets OG5_129832 All targets in OG5_129832
Trypanosoma congolense squalene monooxygenase, putative Get druggable targets OG5_129832 All targets in OG5_129832
Leishmania braziliensis squalene monooxygenase-like protein Get druggable targets OG5_129832 All targets in OG5_129832

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
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.16 0.1446
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0412 0.5
Echinococcus multilocularis dna polymerase kappa 0.0042 0.16 1
Echinococcus granulosus dna polymerase kappa 0.0042 0.16 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0412 0.0236
Loa Loa (eye worm) hypothetical protein 0.0031 0.1067 1
Mycobacterium ulcerans DNA polymerase IV 0.0042 0.16 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.16 0.1446
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.16 0.1446
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0042 0.16 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0293 0.0114
Trypanosoma cruzi squalene monooxygenase, putative 0.0201 1 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0.0533 0.0359
Trypanosoma cruzi squalene monooxygenase, putative 0.0201 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0412 0.6567
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0412 0.1629
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.16 0.1446
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.16 0.1446
Brugia malayi polk-prov protein 0.0031 0.1067 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0412 0.2609
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0412 0.5
Trypanosoma brucei squalene monooxygenase, putative 0.0201 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0293 0.0114
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.16 0.1446
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.0533 1
Toxoplasma gondii exonuclease III APE 0.0019 0.0412 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0412 0.2609
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.16 0.1446
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0412 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.16 0.1446
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0412 0.0236
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.16 0.1446
Schistosoma mansoni ap endonuclease 0.0019 0.0412 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.16 0.1446
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.1067 0.0903
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.16 0.1446
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0412 0.0236
Mycobacterium ulcerans DNA polymerase IV 0.0042 0.16 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0412 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.16 0.1446
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0412 0.1629
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.1067 0.0903
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.16 0.1446
Leishmania major DNA polymerase kappa, putative 0.0021 0.0533 0.0359
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0293 0.0114
Schistosoma mansoni ap endonuclease 0.0019 0.0412 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0533 0.0359
Trypanosoma brucei unspecified product 0.0035 0.1248 0.1087
Trichomonas vaginalis DNA polymerase eta, putative 0.0042 0.16 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.16 0.1446
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0412 1
Giardia lamblia DINP protein human, muc B family 0.0021 0.0533 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0412 0.0236
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.16 0.1446
Trypanosoma brucei DNA polymerase IV, putative 0.0035 0.1248 0.1087

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 300 nM In vitro inhibition of cholesterol biosynthesis in human HepG2 cells. ChEMBL. 9871762
IC50 (functional) = 300 nM In vitro inhibition of cholesterol biosynthesis in human HepG2 cells. ChEMBL. 9871762

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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