Detailed information for compound 1113221

Basic information

Technical information
  • TDR Targets ID: 1113221
  • Name: (2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(3,4,5-tri fluorophenyl)methoxy]chroman-5,7-diol
  • MW: 434.362 | Formula: C22H17F3O6
  • H donors: 4 H acceptors: 4 LogP: 3.75 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2)OCc1cc(F)c(c(c1)F)F)c1ccc(c(c1)O)O
  • InChi: 1S/C22H17F3O6/c23-14-3-10(4-15(24)21(14)25)9-30-20-8-13-17(28)6-12(26)7-19(13)31-22(20)11-1-2-16(27)18(29)5-11/h1-7,20,22,26-29H,8-9H2/t20-,22+/m0/s1
  • InChiKey: HXEMBMBXNRXMHN-RBBKRZOGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3S)-2-(3,4-dihydroxyphenyl)-3-(3,4,5-trifluorobenzyl)oxy-chroman-5,7-diol

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
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0082 0.0416 0.1455
Plasmodium vivax SET domain protein, putative 0.0097 0.0621 1
Schistosoma mansoni lozenge 0.0054 0.0029 0.0028
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0675 0.8697 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0335 0.3954 0.6509
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.024 0.2623 0.4062
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0335 0.3954 1
Mycobacterium ulcerans hypothetical protein 0.0116 0.0884 0.0861
Mycobacterium ulcerans aldehyde dehydrogenase 0.0128 0.1059 0.1184
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0194 0.1974 0.2269
Echinococcus multilocularis Protein lozenge 0.0054 0.0029 0.0032
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.024 0.2623 0.6618
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.0024 0.0014
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0082 0.0416 0.5
Brugia malayi Probable ClpP-like protease 0.0082 0.0416 0.0478
Schistosoma mansoni jumonji/arid domain-containing protein 0.007 0.0245 0.1276
Brugia malayi Pre-SET motif family protein 0.0097 0.0621 0.0714
Echinococcus granulosus geminin 0.0178 0.1754 0.6381
Brugia malayi follicle stimulating hormone receptor 0.0227 0.2439 0.2804
Treponema pallidum quinoline 2-oxidoreductase 0.0113 0.0846 0.9198
Schistosoma mansoni alpha-glucosidase 0.0167 0.1597 0.9091
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0093 0.0571 0.2028
Brugia malayi Glycosyl hydrolases family 31 protein 0.0194 0.1974 0.2269
Loa Loa (eye worm) hypothetical protein 0.0434 0.5331 0.613
Loa Loa (eye worm) hypothetical protein 0.0248 0.2737 0.3147
Toxoplasma gondii aldehyde dehydrogenase 0.0128 0.1059 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0136 0.1166 0.138
Brugia malayi Pre-SET motif family protein 0.0675 0.8697 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0128 0.1059 0.1184
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0128 0.1059 0.2641
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0082 0.0416 0.1455
Loa Loa (eye worm) hypothetical protein 0.0097 0.0621 0.0714
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0335 0.3954 0.6509
Loa Loa (eye worm) runx1 0.0054 0.0029 0.0034
Schistosoma mansoni alpha-glucosidase 0.0167 0.1597 0.9091
Schistosoma mansoni hypothetical protein 0.0178 0.1754 1
Echinococcus granulosus survival motor neuron protein 1 0.0248 0.2737 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0211 0.2214 0.3309
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.007 0.0245 0.0827
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0128 0.1059 0.3823
Echinococcus granulosus histone lysine methyltransferase setb 0.0097 0.0621 0.2211
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0128 0.1059 0.3823
Mycobacterium ulcerans aldehyde dehydrogenase 0.0128 0.1059 0.1184
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0082 0.0416 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0194 0.1974 0.7189
Echinococcus multilocularis lysosomal alpha glucosidase 0.0194 0.1974 0.7189
Brugia malayi jmjC domain containing protein 0.007 0.0245 0.0282
Brugia malayi jmjC domain containing protein 0.007 0.0245 0.0282
Treponema pallidum hypothetical protein 0.0116 0.0884 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0082 0.0416 1
Loa Loa (eye worm) hypothetical protein 0.0434 0.5331 0.613
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.024 0.2623 0.4062
Echinococcus multilocularis survival motor neuron protein 1 0.0248 0.2737 1
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.0245 0.0282
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0097 0.0621 0.2211
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0097 0.0621 0.3192
Treponema pallidum hypothetical protein 0.0095 0.0599 0.3912
Echinococcus multilocularis lysine specific demethylase 5A 0.007 0.0245 0.0827
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0082 0.0416 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.007 0.0245 0.1276
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0128 0.1059 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (small chain) 0.0136 0.1166 0.2912
Onchocerca volvulus 0.0112 0.0833 0.0226
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.007 0.0245 0.0827
Schistosoma mansoni hypothetical protein 0.0178 0.1754 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0082 0.0416 0.2263
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0097 0.0621 0.2211
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0082 0.0416 0.5
Brugia malayi hypothetical protein 0.0248 0.2737 0.3147
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0097 0.0621 0.345
Schistosoma mansoni aldehyde dehydrogenase 0.0128 0.1059 0.5982
Schistosoma mansoni jumonji domain containing protein 0.007 0.0245 0.1276
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0097 0.0621 0.345
Trichomonas vaginalis set domain proteins, putative 0.0768 1 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0194 0.1974 0.7189
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0136 0.1166 0.138
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0097 0.0621 0.345
Onchocerca volvulus 0.0434 0.5331 0.5022
Echinococcus granulosus lysine specific demethylase 5A 0.007 0.0245 0.0827
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.0024 0.0014
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0227 0.2439 0.2804
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0097 0.0621 0.345
Loa Loa (eye worm) hypothetical protein 0.0082 0.0416 0.0478
Brugia malayi hypothetical protein 0.0434 0.5331 0.613
Echinococcus multilocularis geminin 0.0178 0.1754 0.6381
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0471 0.5851 1
Schistosoma mansoni aldehyde dehydrogenase 0.0128 0.1059 0.5982

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 16 ug ml-1 Antifungal activity against Candida albicans ATCC 10231 after 24 to 72 hrs by NCCLS method ChEMBL. 19962795
MIC (functional) = 64 ug ml-1 Antibacterial activity against Escherichia coli ATCC 10536 after 24 hrs by NCCLS method ChEMBL. 19962795
MIC (functional) > 128 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by NCCLS method ChEMBL. 19962795

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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