Detailed information for compound 1707077

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.382 | Formula: C25H25BrN2O3
  • H donors: 0 H acceptors: 1 LogP: 6.71 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)C)Cc1c(nc2n1cc(Br)cc2C)c1ccc(c(c1)OC)OC
  • InChi: 1S/C25H25BrN2O3/c1-15-11-20(29-3)8-6-17(15)12-21-24(18-7-9-22(30-4)23(13-18)31-5)27-25-16(2)10-19(26)14-28(21)25/h6-11,13-14H,12H2,1-5H3
  • InChiKey: PYAMCZGQUSWCBA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens RAD54-like (S. cerevisiae) Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens RAD52 homolog (S. cerevisiae) Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus SPRY domain containing protein Get druggable targets OG5_127098 All targets in OG5_127098
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Entamoeba histolytica DNA repair and recombination protein RAD52, putative Get druggable targets OG5_130806 All targets in OG5_130806
Echinococcus multilocularis dna repair and recombination protein rad54 Get druggable targets OG5_127098 All targets in OG5_127098
Echinococcus multilocularis dna repair and recombination protein rad54 Get druggable targets OG5_127098 All targets in OG5_127098
Entamoeba histolytica DNA repair protein, putative Get druggable targets OG5_127098 All targets in OG5_127098
Plasmodium falciparum DNA repair and recombination protein RAD54, putative Get druggable targets OG5_127098 All targets in OG5_127098
Neospora caninum hypothetical protein Get druggable targets OG5_127098 All targets in OG5_127098
Trypanosoma brucei DNA repair and recombination protein RAD54, putative Get druggable targets OG5_127098 All targets in OG5_127098
Schistosoma japonicum ko:K01529 RAD54L, GdRAD54; RAD54-like [EC:3.6.1.-], putative Get druggable targets OG5_127098 All targets in OG5_127098
Leishmania major DNA repair and recombination protein RAD54, putative Get druggable targets OG5_127098 All targets in OG5_127098
Echinococcus granulosus SPRY domain containing protein Get druggable targets OG5_127098 All targets in OG5_127098
Babesia bovis DNA repair and recombination protein RAD54-like, putative Get druggable targets OG5_127098 All targets in OG5_127098
Plasmodium vivax DNA repair protein RAD54, putative Get druggable targets OG5_127098 All targets in OG5_127098
Trypanosoma brucei gambiense DNA repair and recombination protein RAD54, putative Get druggable targets OG5_127098 All targets in OG5_127098
Leishmania infantum DNA repair and recombination protein RAD54, putative Get druggable targets OG5_127098 All targets in OG5_127098
Echinococcus granulosus dna repair and recombination protein rad54 Get druggable targets OG5_127098 All targets in OG5_127098
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA Get druggable targets OG5_128068 All targets in OG5_128068
Plasmodium berghei DNA repair and recombination protein RAD54, putative Get druggable targets OG5_127098 All targets in OG5_127098
Candida albicans similar to S. cerevisiae RAD52 (YML032C) dsDNA break repair annealing factor Get druggable targets OG5_130806 All targets in OG5_130806
Plasmodium knowlesi DNA repair and recombination protein RAD54, putative Get druggable targets OG5_127098 All targets in OG5_127098
Candida albicans similar to S. cerevisiae DNA-dependent ATPase required for x-ray damage repair and recombination Get druggable targets OG5_127098 All targets in OG5_127098
Entamoeba histolytica DNA repair protein, putative Get druggable targets OG5_127098 All targets in OG5_127098
Schistosoma mansoni DNA repair and recombination protein rad54-related Get druggable targets OG5_127098 All targets in OG5_127098
Leishmania donovani DNA repair and recombination protein RAD54, putative Get druggable targets OG5_127098 All targets in OG5_127098
Echinococcus granulosus DNA repair and recombination protein RAD54B Get druggable targets OG5_127098 All targets in OG5_127098
Candida albicans Putative helicase similar to RAD54 Get druggable targets OG5_127098 All targets in OG5_127098
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Plasmodium yoelii DNA repair protein RAD54-like-related Get druggable targets OG5_127098 All targets in OG5_127098
Theileria parva DNA repair protein rad54, putative Get druggable targets OG5_127098 All targets in OG5_127098
Echinococcus multilocularis dna repair and recombination protein rad54 Get druggable targets OG5_127098 All targets in OG5_127098
Leishmania braziliensis DNA repair and recombination protein RAD54, putative Get druggable targets OG5_127098 All targets in OG5_127098
Schistosoma japonicum DNA repair and recombination protein RAD54B, putative Get druggable targets OG5_127098 All targets in OG5_127098
Cryptosporidium parvum RAD54 like SWI/SNF2 ATpase Get druggable targets OG5_127098 All targets in OG5_127098
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans similar to S. cerevisiae DNA-dependent ATPase required for x-ray damage repair and recombination Get druggable targets OG5_127098 All targets in OG5_127098
Echinococcus multilocularis SPRY domain containing protein Get druggable targets OG5_127098 All targets in OG5_127098
Giardia lamblia DNA repair protein RAD52 Get druggable targets OG5_130806 All targets in OG5_130806
Candida albicans Putative helicase similar to RAD54 Get druggable targets OG5_127098 All targets in OG5_127098
Schistosoma japonicum IPR000299,Band 4.1,domain-containing Get druggable targets OG5_127098 All targets in OG5_127098
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127098 All targets in OG5_127098
Trypanosoma cruzi DNA repair and recombination protein RAD54, putative Get druggable targets OG5_127098 All targets in OG5_127098
Echinococcus multilocularis SPRY domain containing protein Get druggable targets OG5_127098 All targets in OG5_127098
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127098 All targets in OG5_127098
Leishmania mexicana DNA repair and recombination protein RAD54, putative Get druggable targets OG5_127098 All targets in OG5_127098
Loa Loa (eye worm) type III restriction enzyme Get druggable targets OG5_127098 All targets in OG5_127098
Mycobacterium tuberculosis Probable aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Cryptosporidium hominis DNA repair protein RAD54-like Get druggable targets OG5_127098 All targets in OG5_127098
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
Schistosoma japonicum DNA repair and recombination protein RAD54-like, putative Get druggable targets OG5_127098 All targets in OG5_127098
Brugia malayi Type III restriction enzyme, res subunit family protein Get druggable targets OG5_127098 All targets in OG5_127098
Echinococcus multilocularis Get druggable targets OG5_127098 All targets in OG5_127098
Candida albicans similar to S. cerevisiae RAD52 (YML032C) dsDNA break repair annealing factor Get druggable targets OG5_130806 All targets in OG5_130806
Trypanosoma cruzi DNA repair and recombination protein RAD54, putative Get druggable targets OG5_127098 All targets in OG5_127098
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Trichomonas vaginalis acetylornithine aminotransferase, putative Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127098 All targets in OG5_127098
Schistosoma japonicum ATP-dependent RNA helicase DDX1, putative Get druggable targets OG5_127098 All targets in OG5_127098
Brugia malayi recombination factor GdRad54 Get druggable targets OG5_127098 All targets in OG5_127098
Trypanosoma congolense DNA repair and recombination protein RAD54, putative Get druggable targets OG5_127098 All targets in OG5_127098
Echinococcus granulosus SPRY domain containing protein Get druggable targets OG5_127098 All targets in OG5_127098
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127098 All targets in OG5_127098
Schistosoma mansoni DNA repair and recombination protein rad54-related Get druggable targets OG5_127098 All targets in OG5_127098
Echinococcus multilocularis Get druggable targets OG5_127098 All targets in OG5_127098
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 437 aa 397 aa 28.5 %
Leishmania major hypothetical protein, conserved RAD54-like (S. cerevisiae) 747 aa 633 aa 24.2 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0019 0.0133 0.1962
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0413 1
Giardia lamblia DNA repair protein RAD52 0.042 1 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0133 0.4335
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0133 0.4335
Leishmania major hypothetical protein, conserved 0.003 0.0413 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0133 0.4335
Schistosoma mansoni hypothetical protein 0.0019 0.0133 0.1962
Mycobacterium ulcerans hypothetical protein 0.0184 0.4184 1
Brugia malayi hypothetical protein 0.002 0.0148 0.0147
Echinococcus granulosus GPCR family 2 0.0019 0.0133 0.4335
Loa Loa (eye worm) hypothetical protein 0.003 0.0413 0.2768
Echinococcus multilocularis GPCR, family 2 0.0019 0.0133 0.4335
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 0.4184 1
Echinococcus granulosus Aminotransferase class III 0.0026 0.0306 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0413 1
Mycobacterium tuberculosis Probable aminotransferase 0.0184 0.4184 1
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0306 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0413 0.5
Echinococcus granulosus ornithine aminotransferase 0.0026 0.0306 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1146 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0026 0.0306 0.4526
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0413 1
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0306 1
Schistosoma mansoni hypothetical protein 0.0041 0.0677 1
Brugia malayi hypothetical protein 0.003 0.0413 0.2768
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0184 0.4184 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0677 0.5371
Loa Loa (eye worm) hypothetical protein 0.006 0.1146 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0133 0.4335
Schistosoma mansoni hypothetical protein 0.0019 0.0133 0.1962
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0026 0.0306 0.1713
Schistosoma mansoni hypothetical protein 0.0019 0.0133 0.1962
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0026 0.0306 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0413 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0677 0.5371
Echinococcus multilocularis Aminotransferase class III 0.0026 0.0306 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1146 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0026 0.0306 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1146 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0413 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 0.4184 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 0.4184 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0413 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 6.62 uM PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
AC50 (functional) 14.8 uM PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
AC50 (functional) = 15.48 uM PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.122 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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