Detailed information for compound 332670

Basic information

Technical information
  • TDR Targets ID: 332670
  • Name: (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phe nyl]-2-fluoroprop-2-enoic acid
  • MW: 392.463 | Formula: C25H25FO3
  • H donors: 2 H acceptors: 3 LogP: 6.86 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C(=C\c1ccc(cc1)c1ccc(c(c1)C12CC3CC(C2)CC(C1)C3)O)/F
  • InChi: 1S/C25H25FO3/c26-22(24(28)29)10-15-1-3-19(4-2-15)20-5-6-23(27)21(11-20)25-12-16-7-17(13-25)9-18(8-16)14-25/h1-6,10-11,16-18,27H,7-9,12-14H2,(H,28,29)/b22-10+
  • InChiKey: YKRGLEBKTMPXQU-LSHDLFTRSA-N  

Network

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Synonyms

  • (E)-3-[4-[3-(1-adamantyl)-4-hydroxy-phenyl]phenyl]-2-fluoro-prop-2-enoic acid
  • (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]-2-fluoro-2-propenoic acid
  • (E)-3-[4-[3-(1-adamantyl)-4-hydroxy-phenyl]phenyl]-2-fluoro-acrylic acid

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 multilocularis glutamate receptor 2 0.0197 0.8432 0.8217
Plasmodium falciparum thioredoxin reductase 0.011 0.3759 1
Echinococcus granulosus chromobox protein 1 0.0072 0.1709 0.0573
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0063 0.1206 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0063 0.1206 0.5
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0046 0.0307 0.0334
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0166 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0063 0.1206 0.1311
Schistosoma mansoni glutamate receptor AMPA 0.0079 0.2058 0.3339
Treponema pallidum NADH oxidase 0.0063 0.1206 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0079 0.2058 0.3339
Plasmodium falciparum glutathione reductase 0.011 0.3759 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0063 0.1206 0.5
Echinococcus granulosus glutamate receptor subunit protein glur 0.0161 0.6526 0.605
Brugia malayi Glutamate receptor 1 precursor 0.0211 0.9196 1
Schistosoma mansoni glutamate receptor kainate 0.0079 0.2058 0.3339
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0093 0.2862 0.1884
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0079 0.2058 0.097
Schistosoma mansoni ATP-binding cassette transporter 0.0079 0.2058 0.3339
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0093 0.2862 0.1884
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0226 1 1
Leishmania major trypanothione reductase 0.011 0.3759 1
Brugia malayi Heterochromatin protein 1 0.0072 0.1709 0.1858
Trichomonas vaginalis chromobox protein, putative 0.0072 0.1709 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0093 0.2862 0.1884
Plasmodium vivax thioredoxin reductase, putative 0.011 0.3759 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0093 0.2862 0.1884
Trypanosoma cruzi trypanothione reductase, putative 0.011 0.3759 1
Trichomonas vaginalis mercuric reductase, putative 0.0063 0.1206 0.7054
Schistosoma mansoni glutamate receptor kainate 0.0079 0.2058 0.3339
Trichomonas vaginalis glutathione reductase, putative 0.0063 0.1206 0.7054
Echinococcus granulosus glutamate receptor 4 0.0132 0.4958 0.4267
Loa Loa (eye worm) hypothetical protein 0.0132 0.4958 0.5391
Plasmodium vivax glutathione reductase, putative 0.011 0.3759 1
Loa Loa (eye worm) thioredoxin reductase 0.011 0.3759 0.4088
Loa Loa (eye worm) glutathione reductase 0.011 0.3759 0.4088
Loa Loa (eye worm) heterochromatin protein 1 0.0072 0.1709 0.1858
Brugia malayi Thioredoxin reductase 0.011 0.3759 0.4088
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0166 0.0969
Loa Loa (eye worm) glutamate receptor 1 0.0211 0.9196 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.011 0.3759 0.2904
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0161 0.6526 0.605
Echinococcus granulosus glutamate receptor 1 0.0132 0.4958 0.4267
Echinococcus multilocularis chromobox protein 1 0.0072 0.1709 0.0573
Echinococcus multilocularis glutamate receptor 2 0.0226 1 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0046 0.0307 0.0334
Schistosoma mansoni glutamate receptor kainate 0.0079 0.2058 0.3339
Brugia malayi Glutamate receptor 2 precursor 0.0211 0.9196 1
Echinococcus granulosus chromobox protein 1 0.0072 0.1709 0.0573
Schistosoma mansoni chromobox protein 0.0072 0.1709 0.1972
Echinococcus granulosus thioredoxin glutathione reductase 0.011 0.3759 0.2904
Loa Loa (eye worm) glutamate receptor 2 0.0079 0.2058 0.2238
Loa Loa (eye worm) hypothetical protein 0.0132 0.4958 0.5391
Echinococcus multilocularis glutamate receptor 4 0.0132 0.4958 0.4267
Schistosoma mansoni glutamate receptor NMDA 0.0093 0.2862 0.6488
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0063 0.1206 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0063 0.1206 0.5
Echinococcus multilocularis chromobox protein 1 0.0072 0.1709 0.0573
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0063 0.1206 0.5
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0166 0.0969
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0063 0.1206 0.5
Echinococcus granulosus glutamate receptor 2 0.0197 0.8432 0.8217
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0226 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0093 0.2862 0.1884
Echinococcus multilocularis glutamate receptor 2 0.0211 0.9196 0.9086
Toxoplasma gondii thioredoxin reductase 0.011 0.3759 1
Schistosoma mansoni glutamate receptor AMPA 0.0079 0.2058 0.3339
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0093 0.2862 0.1884
Loa Loa (eye worm) hypothetical protein 0.0132 0.4958 0.5391
Trypanosoma brucei trypanothione reductase 0.011 0.3759 1
Brugia malayi glutathione reductase 0.011 0.3759 0.4088
Trichomonas vaginalis chromobox protein, putative 0.0072 0.1709 1
Schistosoma mansoni chromobox protein 0.0072 0.1709 0.1972
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0063 0.1206 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.011 0.3759 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0079 0.2058 0.097

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 3 uM Concentration of compound required for inhibition of (IGROV-1) human ovarian carcinoma cell growth by 50% ChEMBL. 16033272
IC50 (functional) > 3 uM Concentration of compound required for inhibition of (IGROV-1/Pt1) human cisplatin resistant ovarian carcinoma cell growth by 50% ChEMBL. 16033272
IC50 (functional) > 3 uM Concentration of compound required for inhibition of (IGROV-1) human ovarian carcinoma cell growth by 50% ChEMBL. 16033272
IC50 (functional) = 22.4 uM Concentration of compound required for inhibition of (NB4) human promyelocytic leukemia cell growth by 50% ChEMBL. 16033272
IC50 (functional) = 22.4 uM Concentration of compound required for inhibition of (NB4) human promyelocytic leukemia cell growth by 50% ChEMBL. 16033272

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16033272

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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