Detailed information for compound 424944

Basic information

Technical information
  • TDR Targets ID: 424944
  • Name: 3-[2-[2-(6-hydroxyhex-1-ynyl)phenyl]ethynyl]p henol
  • MW: 290.356 | Formula: C20H18O2
  • H donors: 2 H acceptors: 2 LogP: 4.27 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCCC#Cc1ccccc1C#Cc1cccc(c1)O
  • InChi: 1S/C20H18O2/c21-15-6-2-1-3-9-18-10-4-5-11-19(18)14-13-17-8-7-12-20(22)16-17/h4-5,7-8,10-12,16,21-22H,1-2,6,15H2
  • InChiKey: FDZNCNDVRVGGAQ-UHFFFAOYSA-N  

Network

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Synonyms

  • NSC735442

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 isoleucyl-tRNA synthetase, putative 0.0025 0.0324 0.5
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0025 0.0324 0.5
Treponema pallidum isoleucyl-tRNA synthetase 0.0025 0.0324 0.5
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.009 0.2627 1
Onchocerca volvulus 0.002 0.0129 0.5
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.0025 0.0324 0.5
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0025 0.0324 1
Schistosoma mansoni hypothetical protein 0.0295 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0324 1
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0025 0.0324 0.5
Echinococcus multilocularis X box binding protein 1 0.0295 1 1
Chlamydia trachomatis isoleucine--tRNA ligase 0.0025 0.0324 0.5
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0025 0.0324 0.0197
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0025 0.0324 0.5
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0099 0.295 1
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0025 0.0324 0.5
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.009 0.2627 1
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0025 0.0324 0.0197
Brugia malayi isoleucyl-tRNA synthetase 0.0025 0.0324 0.5
Mycobacterium tuberculosis Possible DNA glycosylase 0.009 0.2627 1
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0025 0.0324 0.5
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.009 0.2627 1
Giardia lamblia Isoleucyl-tRNA synthetase 0.0025 0.0324 0.5
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.009 0.2627 1
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0025 0.0324 0.5
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.009 0.2627 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 18.25 % Induction of apoptosis in human K562 cells assessed as accumulation at subG1 phase at 50 uM after 24 hrs relative to control ChEMBL. 17485212
Activity (functional) = 18.25 % Induction of apoptosis in human K562 cells assessed as accumulation at subG1 phase at 50 uM after 24 hrs relative to control ChEMBL. 17485212
Activity (functional) = 26.7 % Cell cycle arrest in human K562 cells by accumulation at G0/G1 phase cell at 50 uM after 24 hrs relative to control ChEMBL. 17485212
Activity (functional) = 26.7 % Cell cycle arrest in human K562 cells by accumulation at G0/G1 phase cell at 50 uM after 24 hrs relative to control ChEMBL. 17485212
Activity (functional) = 36.2 % Cell cycle arrest in human K562 cells by accumulation at G2/M phase cell at 50 uM after 24 hrs relative to control ChEMBL. 17485212
Activity (functional) = 36.2 % Cell cycle arrest in human K562 cells by accumulation at G2/M phase cell at 50 uM after 24 hrs relative to control ChEMBL. 17485212
Activity (functional) = 37.1 % Cell cycle arrest in human K562 cells by accumulation at S phase cell at 50 uM after 24 hrs relative to control ChEMBL. 17485212
Activity (functional) = 37.1 % Cell cycle arrest in human K562 cells by accumulation at S phase cell at 50 uM after 24 hrs relative to control ChEMBL. 17485212
GI50 (functional) = 13.6 uM Cytotoxicity against human HCT15 cells ChEMBL. 17485212
GI50 (functional) = 13.6 uM Cytotoxicity against human HCT15 cells ChEMBL. 17485212
GI50 (functional) = 16.1 uM Cytotoxicity against human MDA-MB-435 cells ChEMBL. 17485212
GI50 (functional) = 16.1 uM Cytotoxicity against human MDA-MB-435 cells ChEMBL. 17485212
GI50 (functional) = 16.7 uM Cytotoxicity against human LOX IMVI cells ChEMBL. 17485212
GI50 (functional) = 16.7 uM Cytotoxicity against human LOX IMVI cells ChEMBL. 17485212
GI50 (functional) = 17.4 uM Cytotoxicity against human DU145 cells ChEMBL. 17485212
GI50 (functional) = 17.4 uM Cytotoxicity against human DU145 cells ChEMBL. 17485212
GI50 (functional) = 19.2 uM Cytotoxicity against human K562 cells ChEMBL. 17485212
GI50 (functional) = 19.2 uM Cytotoxicity against human K562 cells ChEMBL. 17485212
GI50 (functional) = 20 uM Cytotoxicity against human OVCAR3 cells ChEMBL. 17485212
GI50 (functional) = 20 uM Cytotoxicity against human OVCAR3 cells ChEMBL. 17485212
GI50 (functional) = 21 uM Cytotoxicity against human SF295 cells ChEMBL. 17485212
GI50 (functional) = 21 uM Cytotoxicity against human SF295 cells ChEMBL. 17485212

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

1 literature reference was collected for this gene.

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