Detailed information for compound 369102

Basic information

Technical information
  • TDR Targets ID: 369102
  • Name: 2-[[(6R)-6-[[(2-fluorophenyl)-(4-fluorophenyl )carbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5 H-naphthalen-1-yl]oxy]acetic acid
  • MW: 483.461 | Formula: C26H23F2NO6
  • H donors: 2 H acceptors: 4 LogP: 4.56 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)COc1cccc2c1CC[C@](C2)(O)COC(=O)N(c1ccccc1F)c1ccc(cc1)F
  • InChi: 1S/C26H23F2NO6/c27-18-8-10-19(11-9-18)29(22-6-2-1-5-21(22)28)25(32)35-16-26(33)13-12-20-17(14-26)4-3-7-23(20)34-15-24(30)31/h1-11,33H,12-16H2,(H,30,31)/t26-/m1/s1
  • InChiKey: ABBSHDFWMRFGOC-AREMUKBSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(2R)-2-[[(2-fluorophenyl)-(4-fluorophenyl)carbamoyl]oxymethyl]-2-hydroxy-tetralin-5-yl]oxyacetic acid
  • 2-[[(2R)-2-[[(4-fluoro-N-(2-fluorophenyl)anilino)-oxomethoxy]methyl]-2-hydroxy-5-tetralinyl]oxy]acetic acid
  • 2-[[(6R)-6-[[(2-fluorophenyl)-(4-fluorophenyl)carbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]ethanoic 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
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.0207 0.5
Onchocerca volvulus 0.016 0.0714 0.2652
Schistosoma mansoni integrin alpha 0.1136 0.6411 1
Brugia malayi Kelch motif family protein 0.0253 0.1258 0.1325
Loa Loa (eye worm) MH2 domain-containing protein 0.0264 0.1321 0.1321
Echinococcus granulosus adam 0.0054 0.0095 0.0137
Brugia malayi Integrin beta pat-3 precursor 0.1665 0.9491 1
Loa Loa (eye worm) hypothetical protein 0.086 0.4796 0.4796
Giardia lamblia Tenascin-like 0.0054 0.0095 0.5
Loa Loa (eye worm) hypothetical protein 0.0244 0.1207 0.1207
Brugia malayi hypothetical protein 0.0078 0.0236 0.0248
Giardia lamblia High cysteine protein 0.0054 0.0095 0.5
Echinococcus granulosus fibrillin 2 0.0054 0.0095 0.0137
Entamoeba histolytica hypothetical protein 0.0078 0.0236 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0073 0.0207 0.0207
Schistosoma mansoni integrin alpha-ps 0.0509 0.2754 0.4296
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0078 0.0236 0.0338
Echinococcus granulosus integrin beta 2 0.1233 0.6974 1
Loa Loa (eye worm) hypothetical protein 0.016 0.0714 0.0714
Brugia malayi MH2 domain containing protein 0.0264 0.1321 0.1391
Echinococcus multilocularis adam 0.0054 0.0095 0.0137
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0253 0.1258 0.1258
Giardia lamblia Tenascin precursor 0.0054 0.0095 0.5
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0073 0.0207 0.5
Brugia malayi hypothetical protein 0.0253 0.1258 0.1325
Giardia lamblia Tenascin-X 0.0054 0.0095 0.5
Echinococcus granulosus integrin alpha 3 0.0871 0.4864 0.6974
Loa Loa (eye worm) hypothetical protein 0.0054 0.0095 0.0095
Echinococcus multilocularis integrin alpha ps 0.0509 0.2754 0.3949
Echinococcus multilocularis jumonji domain containing protein 0.0043 0.0033 0.0047
Schistosoma mansoni integrin beta subunit 0.098 0.5499 0.8578
Loa Loa (eye worm) transcription factor SMAD2 0.0264 0.1321 0.1321
Giardia lamblia Neurogenic locus notch-like protein 0.0054 0.0095 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.0207 0.5
Schistosoma mansoni jumonji domain containing protein 0.008 0.025 0.039
Echinococcus multilocularis fibrillin 2 0.0054 0.0095 0.0137
Echinococcus multilocularis fibrillin 1 0.0054 0.0095 0.0137
Echinococcus granulosus fibrillin 1 0.0054 0.0095 0.0137
Entamoeba histolytica hypothetical protein 0.0078 0.0236 1
Schistosoma mansoni integrin alpha-ps 0.0265 0.133 0.2074
Onchocerca volvulus 0.0453 0.2426 1
Echinococcus multilocularis integrin beta 2 0.1233 0.6974 1
Brugia malayi Integrin alpha cytoplasmic region family protein 0.086 0.4796 0.5054
Echinococcus multilocularis nuclear factor of activated T cells 5 0.05 0.2699 0.387
Brugia malayi EGF-like domain containing protein 0.0054 0.0095 0.0101
Schistosoma mansoni hypothetical protein 0.0078 0.0236 0.0367
Echinococcus multilocularis integrin alpha ps 0.0509 0.2754 0.3949
Entamoeba histolytica hypothetical protein 0.0078 0.0236 1
Echinococcus multilocularis integrin alpha 3 0.0871 0.4864 0.6974
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0101 0.0371 0.0532
Loa Loa (eye worm) hypothetical protein 0.0053 0.0091 0.0091
Schistosoma mansoni transcription factor LCR-F1 0.0078 0.0236 0.0367
Loa Loa (eye worm) hypothetical protein 0.0453 0.2426 0.2426
Loa Loa (eye worm) hypothetical protein 0.0054 0.0095 0.0095
Giardia lamblia High cysteine protein 0.0054 0.0095 0.5
Echinococcus multilocularis integrin alpha ps 0.0244 0.1207 0.173
Echinococcus multilocularis transcription factor Dp 1 0.0042 0.0028 0.004
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0073 0.0207 0.0218
Loa Loa (eye worm) hypothetical protein 0.0265 0.133 0.133
Loa Loa (eye worm) hypothetical protein 0.0054 0.0095 0.0095
Echinococcus granulosus nuclear factor of activated T cells 5 0.05 0.2699 0.387
Echinococcus granulosus transcription factor Dp 1 0.0042 0.0028 0.004
Echinococcus granulosus integrin alpha ps 0.0509 0.2754 0.3949
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0073 0.0207 0.0323
Brugia malayi EGF-like domain containing protein 0.0054 0.0095 0.0101
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0101 0.0371 0.0532
Loa Loa (eye worm) hypothetical protein 0.0892 0.4986 0.4986
Giardia lamblia Neurogenic locus Notch protein precursor 0.0054 0.0095 0.5
Echinococcus granulosus jumonji domain containing protein 0.0043 0.0033 0.0047
Brugia malayi hypothetical protein 0.016 0.0714 0.0752
Loa Loa (eye worm) hypothetical protein 0.0054 0.0095 0.0095
Trichomonas vaginalis hypothetical protein 0.0054 0.0095 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.0207 0.5
Brugia malayi solute carrier family 40, member 1 0.0453 0.2426 0.2556
Loa Loa (eye worm) integrin beta-2 0.1665 0.9491 0.9491
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0073 0.0207 0.0297
Brugia malayi Integrin alpha pat-2 precursor 0.1136 0.6411 0.6755
Loa Loa (eye worm) jmjC domain-containing protein 0.0064 0.0153 0.0153
Trichomonas vaginalis teneurin and N-acetylglucosamine-1-phosphodiester alpha-N-acetylglucosaminidase, putative 0.0054 0.0095 0.5
Giardia lamblia Tenascin-37 0.0054 0.0095 0.5
Echinococcus multilocularis protein jagged 2 0.0054 0.0095 0.0137
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0073 0.0207 0.0297
Giardia lamblia hypothetical protein 0.0054 0.0095 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0078 0.0236 0.0338
Loa Loa (eye worm) hypothetical protein 0.0627 0.3439 0.3439
Toxoplasma gondii hypothetical protein 0.0054 0.0095 0.5
Brugia malayi EGF-like domain containing protein 0.0054 0.0095 0.0101
Brugia malayi jmjC domain containing protein 0.0101 0.0371 0.0391
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0857 0.4779 0.6852
Loa Loa (eye worm) hypothetical protein 0.0253 0.1258 0.1258
Echinococcus granulosus integrin alpha ps 0.0244 0.1207 0.173
Schistosoma mansoni hypothetical protein 0.0244 0.1207 0.1883
Brugia malayi EGF-like domain containing protein 0.0054 0.0095 0.0101
Entamoeba histolytica hypothetical protein 0.0078 0.0236 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 11.8 ml/min.kg Intrinsic clearance in rat liver microsomes after 60 mins ChEMBL. 16824754
IC50 (functional) = 22 nM Inhibition of ADP-induced platelet aggregation in human platelet rich plasma ChEMBL. 16824754
IC50 (functional) = 22 nM Inhibition of ADP-induced platelet aggregation in human platelet rich plasma ChEMBL. 16824754
IC50 (functional) = 5110 nM Inhibition of ADP-induced platelet aggregation in rat platelet rich plasma ChEMBL. 16824754

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16824754

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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