Detailed information for compound 1102891

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 192.211 | Formula: C11H12O3
  • H donors: 2 H acceptors: 2 LogP: 0.47 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1ccc(cc1)OC[C@H](C#C)O
  • InChi: 1S/C11H12O3/c1-2-10(13)8-14-11-5-3-9(7-12)4-6-11/h1,3-6,10,12-13H,7-8H2/t10-/m0/s1
  • InChiKey: MWNWDGVAPVLTNK-JTQLQIEISA-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
Mycobacterium ulcerans lipase LipD 0.0035 0.0736 0.0767
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0736 0.0554
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0736 0.1035
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2462 0.3463
Mycobacterium ulcerans hypothetical protein 0.0035 0.0736 0.0767
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0028 0.0367 0.1493
Loa Loa (eye worm) hypothetical protein 0.0035 0.0736 0.2988
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0736 0.1035
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0024 0.0192 0.027
Plasmodium falciparum ornithine aminotransferase 0.0024 0.0192 0.5
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0028 0.0367 0.4995
Schistosoma mansoni hypothetical protein 0.0167 0.7108 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2462 0.3463
Loa Loa (eye worm) beta-lactamase 0.0035 0.0736 0.2988
Entamoeba histolytica hypothetical protein 0.0028 0.0367 1
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0736 0.0767
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.2462 1
Mycobacterium tuberculosis Probable aminotransferase 0.017 0.7284 0.7231
Loa Loa (eye worm) hypothetical protein 0.0035 0.0736 0.2988
Mycobacterium leprae Probable lipase LipE 0.0035 0.0736 0.0767
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.2462 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.017 0.7284 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0736 0.2988
Trichomonas vaginalis esterase, putative 0.0035 0.0736 0.101
Mycobacterium tuberculosis Conserved protein 0.0035 0.0736 0.0554
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2462 0.3463
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0736 0.0554
Echinococcus multilocularis Aminotransferase class III 0.0024 0.0192 0.027
Brugia malayi beta-lactamase family protein 0.0035 0.0736 0.2988
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0024 0.0192 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0736 1
Mycobacterium tuberculosis Conserved protein 0.0035 0.0736 0.0554
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.017 0.7284 0.7231
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0736 0.0554
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0736 0.0554
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0736 0.0767
Toxoplasma gondii FATC domain-containing protein 0.0028 0.0367 0.4995
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0028 0.0367 0.4995
Mycobacterium ulcerans hypothetical protein 0.017 0.7284 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0736 0.0554
Echinococcus multilocularis geminin 0.0167 0.7108 1
Toxoplasma gondii ABC1 family protein 0.0035 0.0736 1
Echinococcus granulosus ornithine aminotransferase 0.0024 0.0192 0.027
Mycobacterium tuberculosis Conserved protein 0.0035 0.0736 0.0554
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.017 0.7284 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2462 0.3463
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0736 0.2988
Loa Loa (eye worm) hypothetical protein 0.0024 0.0178 0.0724
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0736 0.1035
Mycobacterium ulcerans beta-lactamase 0.0035 0.0736 0.0767
Echinococcus granulosus serine protein kinase ATM 0.0028 0.0367 0.0517
Echinococcus granulosus geminin 0.0167 0.7108 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0736 0.2988
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0736 0.0554
Onchocerca volvulus 0.0035 0.0736 0.5
Loa Loa (eye worm) TAR-binding protein 0.0071 0.2462 1
Echinococcus multilocularis serine protein kinase ATM 0.0028 0.0367 0.0517
Leishmania major hypothetical protein, conserved 0.0035 0.0736 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.017 0.7284 1
Echinococcus multilocularis ornithine aminotransferase 0.0024 0.0192 0.027
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0736 0.0554
Loa Loa (eye worm) hypothetical protein 0.0035 0.0736 0.2988
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0736 0.0767
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0736 0.1035
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0736 1
Onchocerca volvulus 0.0035 0.0736 0.5
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2462 0.3463
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0736 0.101
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0024 0.0178 0.2422
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0736 0.101
Brugia malayi beta-lactamase 0.0035 0.0736 0.2988
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0024 0.0192 0.2608
Leishmania major phosphatidylinositol kinase related protein, putative 0.002 0.0002 0.0026
Echinococcus multilocularis tar DNA binding protein 0.0071 0.2462 0.3463
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0024 0.0192 0.0779
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0367 0.0504
Loa Loa (eye worm) hypothetical protein 0.0035 0.0736 0.2988
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0736 0.101
Brugia malayi TAR-binding protein 0.0071 0.2462 1
Echinococcus multilocularis ornithine aminotransferase 0.0024 0.0192 0.027
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0028 0.0367 0.0517
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0736 0.101
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0024 0.0192 0.5
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0736 1
Brugia malayi RNA binding protein 0.0071 0.2462 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.002 0.0002 0.0026
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0736 1
Loa Loa (eye worm) RNA binding protein 0.0071 0.2462 1
Echinococcus granulosus Aminotransferase class III 0.0024 0.0192 0.027
Loa Loa (eye worm) hypothetical protein 0.0035 0.0736 0.2988
Echinococcus granulosus tar DNA binding protein 0.0071 0.2462 0.3463
Giardia lamblia GTOR 0.002 0 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0736 0.2988
Onchocerca volvulus 0.0035 0.0736 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.7108 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0736 0.101

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 200 uM Cytotoxicity against human HeLa cells after 48 hrs by MTT assay ChEMBL. 19795843
IC50 (functional) > 200 uM Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 19795843

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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