Detailed information for compound 1116909

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.418 | Formula: C20H26O4
  • H donors: 2 H acceptors: 3 LogP: 5.49 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C=C(\C(=O)OC(C(=C)c1ccc(c(c1O)O)C)CC=C(C)C)/C
  • InChi: 1S/C20H26O4/c1-7-13(4)20(23)24-17(11-8-12(2)3)15(6)16-10-9-14(5)18(21)19(16)22/h7-10,17,21-22H,6,11H2,1-5H3/b13-7-
  • InChiKey: SCWFHGJMMYKSLU-QPEQYQDCSA-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 inositol monophosphatase 0.0079 0.1655 0.3617
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0329 0.0349
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0079 0.1655 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0133 0.4098 0.4341
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.011 0.3046 0.3227
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0079 0.169 0.179
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.1044 0.1107
Loa Loa (eye worm) jmjC domain-containing protein 0.0063 0.0953 0.101
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.1044 0.2283
Schistosoma mansoni jumonji domain containing protein 0.0063 0.0953 0.2084
Schistosoma mansoni hypothetical protein 0.0052 0.0448 0.0979
Echinococcus granulosus lysine specific demethylase 5A 0.0063 0.0953 0.101
Schistosoma mansoni thyroid hormone receptor 0.0144 0.4576 1
Echinococcus granulosus survival motor neuron protein 1 0.0253 0.9439 1
Brugia malayi hypothetical protein 0.0161 0.5362 0.568
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0079 0.1655 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.2338 0.2477
Schistosoma mansoni hypothetical protein 0.0079 0.169 0.3693
Echinococcus multilocularis inositol monophosphatase 1 0.0079 0.1655 0.1754
Schistosoma mansoni hypothetical protein 0.0133 0.4098 0.8955
Entamoeba histolytica hypothetical protein 0.0079 0.169 0.0505
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0329 0.0349
Loa Loa (eye worm) inositol-1 0.0079 0.1655 0.1754
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.1044 0.1044
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.1044 0.6311
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0329 0.0719
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0063 0.0953 0.101
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0329 0.0349
Entamoeba histolytica hypothetical protein 0.0079 0.169 0.0505
Schistosoma mansoni hypothetical protein 0.0075 0.1495 0.3267
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.1495 0.1584
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0063 0.0953 0.101
Brugia malayi Calcitonin receptor-like protein seb-1 0.011 0.3046 0.3227
Loa Loa (eye worm) hypothetical protein 0.011 0.3046 0.3227
Entamoeba histolytica hypothetical protein 0.0079 0.169 0.0505
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0329 0.0719
Schistosoma mansoni inositol monophosphatase 0.0079 0.1655 0.3617
Entamoeba histolytica hypothetical protein 0.0079 0.169 0.0505
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.1044 0.2283
Trichomonas vaginalis inositol monophosphatase, putative 0.0079 0.1655 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0329 0.0349
Onchocerca volvulus 0.0161 0.5362 1
Echinococcus granulosus inositol monophosphatase 1 0.0079 0.1655 0.1754
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0133 0.4098 0.4341
Loa Loa (eye worm) pigment dispersing factor receptor c 0.011 0.3046 0.3227
Echinococcus multilocularis survival motor neuron protein 1 0.0253 0.9439 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.1044 0.6311
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.007 0.1287 0.1287
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0448 0.0475
Loa Loa (eye worm) hypothetical protein 0.0161 0.5362 0.568
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.1044 0.6311
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.1044 0.1107
Brugia malayi hypothetical protein 0.0079 0.169 0.179
Loa Loa (eye worm) hypothetical protein 0.0075 0.1495 0.1584
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0329 0.0719
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0079 0.1655 1
Loa Loa (eye worm) hypothetical protein 0.0253 0.9439 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.1044 0.6311
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0094 0.2338 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0079 0.1655 1
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.1044 0.6311
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0079 0.1655 1
Brugia malayi Inositol-1 0.0079 0.1655 0.1754
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0329 0.0349
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0094 0.2338 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0063 0.0953 0.101
Echinococcus multilocularis thyroid hormone receptor alpha 0.0144 0.4576 0.4848
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0079 0.1655 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.007 0.1287 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0063 0.0953 0.2084
Brugia malayi jmjC domain containing protein 0.0063 0.0953 0.101
Onchocerca volvulus 0.0052 0.0448 0.0836
Plasmodium vivax hypothetical protein, conserved 0.0042 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0329 0.0349
Schistosoma mansoni survival motor neuron protein 0.0052 0.0448 0.0979
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0079 0.1655 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0063 0.0953 0.2084
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0079 0.1655 0.5
Brugia malayi jmjC domain containing protein 0.0063 0.0953 0.101
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0079 0.169 0.179
Schistosoma mansoni thyroid hormone receptor 0.0144 0.4576 1
Brugia malayi hypothetical protein 0.0253 0.9439 1
Schistosoma mansoni transcription factor LCR-F1 0.0079 0.169 0.3693
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0079 0.1655 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 10.8 ug ml-1 Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay ChEMBL. 20073490
EC50 (functional) = 11.8 ug ml-1 Cytotoxicity against human KB cells after 72 hrs by SRB assay ChEMBL. 20073490
EC50 (functional) > 20 ug ml-1 Cytotoxicity against human A549 cells after 72 hrs by SRB assay ChEMBL. 20073490

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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