Detailed information for compound 1565130

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.632 | Formula: C28H42O2
  • H donors: 0 H acceptors: 1 LogP: 10.31 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCC(=O)Oc1ccc(cc1)/C=C/[C@@](CCC=C(C)C)(C=C)C
  • InChi: 1S/C28H42O2/c1-6-8-9-10-11-12-13-16-27(29)30-26-19-17-25(18-20-26)21-23-28(5,7-2)22-14-15-24(3)4/h7,15,17-21,23H,2,6,8-14,16,22H2,1,3-5H3/b23-21+/t28-/m1/s1
  • InChiKey: NASOPWVKPHRGFX-IKLCSLPZSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0073 0.5371 0.5371
Echinococcus granulosus proteasome prosome macropain 0.007 0.4982 0.634
Schistosoma mansoni triosephosphate isomerase 0.0037 0.0429 0.0546
Trypanosoma cruzi triosephosphate isomerase, putative 0.0091 0.7857 1
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.5371 0.5371
Giardia lamblia Triosephosphate isomerase, cytosolic 0.0091 0.7857 1
Echinococcus multilocularis triosephosphate isomerase 0.0091 0.7857 1
Mycobacterium leprae Probable triosephosphate isomerase Tpi (TIM) 0.0091 0.7857 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.007 0.4982 0.6129
Wolbachia endosymbiont of Brugia malayi triosephosphate isomerase 0.0091 0.7857 0.5
Loa Loa (eye worm) hypothetical protein 0.0107 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.007 0.4982 0.4982
Plasmodium falciparum proteasome subunit beta type-5 0.007 0.4982 0.6129
Chlamydia trachomatis triosephosphate isomerase 0.0091 0.7857 0.5
Mycobacterium ulcerans triosephosphate isomerase 0.0091 0.7857 1
Plasmodium falciparum triosephosphate isomerase 0.0091 0.7857 1
Entamoeba histolytica triosephosphate isomerase 0.0091 0.7857 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0107 1 1
Toxoplasma gondii triose-phosphate isomerase TPI-I 0.0091 0.7857 1
Treponema pallidum triosephosphate isomerase 0.0091 0.7857 0.5
Mycobacterium tuberculosis Probable triosephosphate isomerase Tpi (TIM) 0.0091 0.7857 1
Trichomonas vaginalis triosephosphate isomerase, putative 0.0091 0.7857 1
Schistosoma mansoni hypothetical protein 0.0073 0.5371 0.6836
Plasmodium vivax triosephosphate isomerase, putative 0.0091 0.7857 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.007 0.4982 0.634
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.007 0.4982 0.634
Toxoplasma gondii triose-phosphate isomerase TPI-II 0.0091 0.7857 1
Brugia malayi triosephosphate isomerase 0.0091 0.7857 0.7857
Trichomonas vaginalis triosephosphate isomerase, putative 0.0091 0.7857 1
Trypanosoma brucei triosephosphate isomerase 0.0091 0.7857 1
Schistosoma mansoni triosephosphate isomerase 0.0091 0.7857 1
Loa Loa (eye worm) triosephosphate isomerase 0.0091 0.7857 0.7857
Brugia malayi Proteasome A-type and B-type family protein 0.007 0.4982 0.4982
Leishmania major triosephosphate isomerase 0.0091 0.7857 1
Echinococcus granulosus triosephosphate isomerase 0.0091 0.7857 1

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 10 % Growth inhibition of human MCF7 cells at 50 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048
GI (functional) = 12 % Growth inhibition of human MCF7 cells at 30 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048
GI (functional) = 16 % Growth inhibition of human Hep2 cells at 30 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048
GI (functional) = 22 % Growth inhibition of human IMR32 cells at 30 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048
GI (functional) = 24 % Growth inhibition of human HeLa cells at 30 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048
GI (functional) = 27 % Growth inhibition of human PC3 cells at 30 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048
GI (functional) = 29 % Growth inhibition of human OVCAR5 cells at 30 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048
GI (functional) = 30 % Growth inhibition of human Hep2 cells at 50 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048
GI (functional) = 33 % Growth inhibition of human A549 cells at 30 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048
GI (functional) = 39 % Growth inhibition of human THP1 cells at 30 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048
GI (functional) = 42 % Growth inhibition of human OVCAR5 cells at 50 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048
GI (functional) = 48 % Growth inhibition of human A549 cells at 50 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048
GI (functional) = 50 % Growth inhibition of human HeLa cells at 50 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048
GI (functional) = 50 % Growth inhibition of human PC3 cells at 50 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048
GI (functional) = 52 % Growth inhibition of human IMR32 cells at 50 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048
GI (functional) = 52 % Growth inhibition of human THP1 cells at 50 uM after 48 hrs by sulpharhodamine B assay ChEMBL. 22245048

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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