Detailed information for compound 1868030

Basic information

Technical information
  • TDR Targets ID: 1868030
  • Name: disodium; 2-[2-amino-3-(4-bromobenzoyl)phenyl ]acetate; 2-[2-amino-3-(4-bromobenzoyl)phenyl ]acetate; trihydrate
  • MW: 766.339 | Formula: C30H28Br2N2Na2O9
  • H donors: 7 H acceptors: 9 LogP: 5.16 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-]C(=O)Cc1cccc(c1N)C(=O)c1ccc(cc1)Br.[O-]C(=O)Cc1cccc(c1N)C(=O)c1ccc(cc1)Br.[Na+].[Na+].O.O.O
  • InChi: 1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2
  • InChiKey: PPOSVVJOVKVBPW-UHFFFAOYSA-L  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • disodium; 2-[2-amino-3-[(4-bromophenyl)-oxomethyl]phenyl]acetate; 2-[2-amino-3-[(4-bromophenyl)-oxomethyl]phenyl]acetate; trihydrate
  • disodium; 2-[2-amino-3-(4-bromophenyl)carbonyl-phenyl]ethanoate; 2-[2-amino-3-(4-bromophenyl)carbonyl-phenyl]ethanoate; trihydrate
  • 120638-55-3
  • D03163
  • Xibrom (TN)
  • Bromfenac sodium (USAN)
  • Bromfenac sodium hydrate
  • Bromfenac sodium hydrate (JAN)

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens androgen receptor Starlite/ChEMBL No references

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
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.027 0.878 1
Onchocerca volvulus 0.0104 0.2107 0.0506
Loa Loa (eye worm) hypothetical protein 0.0095 0.1752 0.192
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0097 0.1805 0.0076
Loa Loa (eye worm) animal heme peroxidase 0.0095 0.1752 0.192
Onchocerca volvulus DNA polymerase homolog 0.0097 0.1805 0.0076
Loa Loa (eye worm) hypothetical protein 0.0156 0.4204 0.4739
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.027 0.878 0.878
Chlamydia trachomatis dihydrofolate reductase 0.0209 0.6313 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0095 0.1752 0.192
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0097 0.1805 0.0076
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0217 0.663 0.663
Schistosoma mansoni hypothetical protein 0.022 0.6756 0.712
Loa Loa (eye worm) hypothetical protein 0.0095 0.1752 0.192
Loa Loa (eye worm) animal heme peroxidase 0.0095 0.1752 0.192
Echinococcus multilocularis thymidylate synthase 0.0104 0.2107 0.0506
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.021 0.6363 0.7246
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0097 0.1805 0.1981
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0136 0.3386 0.2325
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.027 0.878 1
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0156 0.4204 0.3489
Loa Loa (eye worm) hypothetical protein 0.0095 0.1752 0.192
Brugia malayi DNA polymerase alpha catalytic subunit 0.0126 0.2973 0.1738
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.027 0.878 1
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0136 0.3386 0.2325
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0097 0.1805 0.0076
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0126 0.2973 0.1675
Trypanosoma brucei RNA helicase, putative 0.022 0.6756 0.6041
Giardia lamblia DNA polymerase delta, catalytic subunit 0.027 0.878 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.021 0.6363 0.5562
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0301 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.021 0.6363 0.6535
Brugia malayi Dihydrofolate reductase 0.0209 0.6313 0.6491
Brugia malayi dihydrofolate reductase family protein 0.0209 0.6313 0.6491
Trichomonas vaginalis DNA polymerase II, putative 0.0105 0.2155 0.2384
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0097 0.1805 0.0076
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.3643 0.3643
Onchocerca volvulus DNA polymerase epsilon catalytic subunit A homolog 0.0097 0.1805 0.0076
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.027 0.878 1
Loa Loa (eye worm) dihydrofolate reductase 0.0209 0.6313 0.7164
Brugia malayi thymidylate synthase 0.0104 0.2107 0.0506
Loa Loa (eye worm) hypothetical protein 0.0095 0.1752 0.192
Loa Loa (eye worm) hypothetical protein 0.0095 0.1752 0.192
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0097 0.1805 0.1805
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.027 0.878 1
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0097 0.1805 0.1981
Loa Loa (eye worm) hypothetical protein 0.0095 0.1752 0.192
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0105 0.2155 0.2155
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.021 0.6363 0.6535
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0097 0.1805 0.0076
Mycobacterium tuberculosis Conserved hypothetical protein 0.0158 0.4289 0.5186
Loa Loa (eye worm) animal heme peroxidase 0.0095 0.1752 0.192
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0105 0.2155 0.0427
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0105 0.2155 0.0427
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.027 0.878 1
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0097 0.1805 0.1805
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0301 1 1
Brugia malayi DNA polymerase delta catalytic subunit 0.027 0.878 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0209 0.6313 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.021 0.6363 0.5562
Brugia malayi DNA polymerase family B containing protein 0.0097 0.1805 0.0076
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0105 0.2155 0.2384
Plasmodium vivax DNA polymerase alpha, putative 0.0126 0.2973 0.1675
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0142 0.3643 0.2243
Toxoplasma gondii DNA polymerase 0.027 0.878 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0209 0.6313 1
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0136 0.3386 0.2325
Loa Loa (eye worm) hypothetical protein 0.0095 0.1752 0.192
Loa Loa (eye worm) blistered cuticle protein 3 0.0095 0.1752 0.192
Loa Loa (eye worm) hypothetical protein 0.0095 0.1752 0.192
Loa Loa (eye worm) hypothetical protein 0.0095 0.1752 0.192
Echinococcus multilocularis dihydrofolate reductase 0.0209 0.6313 0.6491
Mycobacterium ulcerans hypothetical protein 0.0158 0.4289 0.5186
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0104 0.2107 0.0506
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.027 0.878 1
Leishmania major DNA polymerase delta catalytic subunit, putative 0.027 0.878 0.8511
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0301 1 1
Schistosoma mansoni dihydrofolate reductase 0.0209 0.6313 0.6491
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.0097 0.1805 0.0754
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0097 0.1805 0.0076
Plasmodium falciparum DNA polymerase epsilon catalytic subunit A, putative 0.0054 0.0082 0.0087
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0097 0.1805 0.0076
Loa Loa (eye worm) hypothetical protein 0.0095 0.1752 0.192
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.021 0.6363 0.6363
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.027 0.878 0.8511
Echinococcus granulosus thymidylate synthase 0.0104 0.2107 0.0506
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.3643 0.2243
Loa Loa (eye worm) hypothetical protein 0.0095 0.1752 0.192
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.027 0.878 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0209 0.6313 1
Loa Loa (eye worm) thymidylate synthase 0.0104 0.2107 0.2328
Loa Loa (eye worm) hypothetical protein 0.0095 0.1752 0.192
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.027 0.878 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1752 0.192
Echinococcus granulosus dihydrofolate reductase 0.0209 0.6313 0.6491
Loa Loa (eye worm) hypothetical protein 0.0095 0.1752 0.192

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.9856 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference

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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