Detailed information for compound 60913

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 299.124 | Formula: C10H11BrN4O2
  • H donors: 1 H acceptors: 4 LogP: 0.87 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1CCC(O1)n1cnc2c1ncnc2Br
  • InChi: 1S/C10H11BrN4O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2/t6-,7?/m0/s1
  • InChiKey: PDKANGATJDONQC-PKPIPKONSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.014 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3619 0.3619
Loa Loa (eye worm) nuclear hormone receptor 0.0029 0.097 0.097
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0061 0.3573 0.2882
Brugia malayi ecdysone receptor 0.0029 0.097 0.097
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.014 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0061 0.3573 0.2882
Loa Loa (eye worm) hypothetical protein 0.0032 0.1249 0.1249
Loa Loa (eye worm) hypothetical protein 0.0029 0.097 0.097
Echinococcus granulosus Nuclear hormone receptor HR96 0.0029 0.097 0.097
Trypanosoma cruzi peptidase, putative 0.0029 0.0984 0.0984
Schistosoma mansoni thyroid hormone receptor 0.0061 0.3573 0.2882
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0061 0.3573 0.3533
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0029 0.097 0.097
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0061 0.3573 0.3573
Loa Loa (eye worm) hypothetical protein 0.0029 0.097 0.097
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0061 0.3573 0.3533
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0061 0.3573 0.3573
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0061 0.3573 0.3533
Loa Loa (eye worm) hypothetical protein 0.0061 0.3573 0.3573
Toxoplasma gondii insulysin, putative 0.0028 0.087 0.087
Toxoplasma gondii peptidase M16 inactive domain-containing protein 0.0018 0.0061 0.0061
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3619 0.3619
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.3619 0.358
Loa Loa (eye worm) hypothetical protein 0.0029 0.097 0.097
Brugia malayi Nuclear hormone receptor E75 0.0029 0.097 0.097
Brugia malayi photoreceptor-specific nuclear receptor 0.0061 0.3573 0.3573
Loa Loa (eye worm) insulin-degrading enzyme 0.0029 0.0984 0.0984
Brugia malayi nuclear hormone receptor family member nhr-6 0.0029 0.097 0.097
Brugia malayi nuclear hormone receptor family member odr-7 0.0029 0.097 0.097
Brugia malayi nuclear hormone receptor 0.0029 0.097 0.097
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.3619 0.3619
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0029 0.097 0.0915
Schistosoma mansoni thyroid hormone receptor 0.0061 0.3573 0.2882
Brugia malayi orphan nuclear receptor NR2E1 0.0029 0.097 0.097
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0061 0.3573 0.3573
Trypanosoma brucei protein kinase, putative 0.0062 0.3619 0.3619
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.097 0.097
Onchocerca volvulus 0.0029 0.097 0.2716
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0061 0.3573 0.3573
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.3619 0.3619
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.3619 0.3619
Echinococcus multilocularis FTZ F1 alpha 0.0061 0.3573 0.3533
Loa Loa (eye worm) hypothetical protein 0.0029 0.097 0.097
Brugia malayi hypothetical protein 0.0029 0.097 0.097
Plasmodium falciparum eukaryotic translation initiation factor 4E 0.0017 0 0.5
Schistosoma mansoni insulysin unit 3 (M16 family) 0.0029 0.0984 0.0016
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0061 0.3573 0.3533
Schistosoma mansoni nardilysin (M16 family) 0.0029 0.0984 0.0016
Echinococcus multilocularis nuclear receptor nhr 48 0.0029 0.097 0.0915
Leishmania major eukaryotic translation initiation factor-like 0.014 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0032 0.1249 0.1195
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0029 0.097 0.0915
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.3573 0.3573
Echinococcus granulosus ecdysone induced protein 78C 0.0061 0.3573 0.3573
Echinococcus granulosus 3'partial|nardilysin 0.0029 0.0984 0.0984
Loa Loa (eye worm) hypothetical protein 0.0061 0.3573 0.3573
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0061 0.3573 0.3573
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0029 0.097 0.097
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0061 0.3573 0.3573
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0061 0.3573 0.3573
Loa Loa (eye worm) hypothetical protein 0.0061 0.3573 0.3573
Schistosoma mansoni RAR-like nuclear receptor 0.0061 0.3573 0.2882
Brugia malayi Steroid receptor seven-up type 2 0.0061 0.3573 0.3573
Schistosoma mansoni nuclear hormone receptor 0.0061 0.3573 0.2882
Brugia malayi nuclear receptor RXR 0.0032 0.1249 0.1249
Onchocerca volvulus Protein ultraspiracle homolog 0.0061 0.3573 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.3619 0.3619
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0061 0.3573 0.3573
Brugia malayi nuclear hormone receptor 0.0061 0.3573 0.3573
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.3619 0.3619
Brugia malayi MAP kinase sur-1 0.0062 0.3619 0.3619
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0061 0.3573 0.3573
Echinococcus granulosus nardilysin 0.0029 0.0984 0.0984
Brugia malayi ecdysteroid receptor 0.0061 0.3573 0.3573
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.014 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0061 0.3573 0.3573
Schistosoma mansoni retinoic acid receptor RXR 0.0061 0.3573 0.2882
Loa Loa (eye worm) hypothetical protein 0.0029 0.097 0.097
Plasmodium vivax hypothetical protein, conserved 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.097 0.097
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0032 0.1249 0.0309
Schistosoma mansoni insulysin unit 3 (M16 family) 0.0029 0.0984 0.0016
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0061 0.3573 0.3573
Echinococcus granulosus insulin degrading enzyme 0.0029 0.0984 0.0984
Leishmania major phosphoglycan beta 1,3 galactosyltransferase 5 0.0029 0.0984 0.0984
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.3619 0.3619
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.014 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0061 0.3573 0.3573
Onchocerca volvulus Bile acid receptor homolog 0.0061 0.3573 1
Brugia malayi steroid hormone receptor 0.0061 0.3573 0.3573
Brugia malayi insulin-degrading enzyme 0.0029 0.0984 0.0984
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0061 0.3573 0.3573
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.3619 0.3619
Brugia malayi nuclear receptor NHR-88 0.0029 0.097 0.097
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0029 0.097 0.097
Brugia malayi Nuclear hormone receptor-like 1 0.0061 0.3573 0.3573
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0061 0.3573 0.3573
Brugia malayi nuclear receptor NHR-67 0.0029 0.097 0.097
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3619 0.3619
Loa Loa (eye worm) hypothetical protein 0.0029 0.097 0.097
Echinococcus multilocularis nardilysin 0.0029 0.0984 0.0929
Echinococcus multilocularis insulin degrading enzyme 0.0029 0.0984 0.0929
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.014 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0061 0.3573 0.3533
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0061 0.3573 0.3573
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0061 0.3573 0.3573
Loa Loa (eye worm) hypothetical protein 0.0032 0.1249 0.1249
Trypanosoma cruzi peptidase, putative 0.0029 0.0984 0.0984
Brugia malayi conserved hypotetical protein 0.0029 0.097 0.097
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0061 0.3573 0.3573
Echinococcus granulosus Nuclear hormone receptor HR96 0.0029 0.097 0.097
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0029 0.097 0.097
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0061 0.3573 0.3573
Trypanosoma brucei peptidase, putative 0.0029 0.0984 0.0984
Loa Loa (eye worm) hypothetical protein 0.0061 0.3573 0.3573
Echinococcus granulosus thyroid hormone receptor alpha 0.0029 0.097 0.097
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0029 0.097 0.0915
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.3619 0.3619
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.014 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0029 0.097 0.0915
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0061 0.3573 0.2882
Onchocerca volvulus 0.0061 0.3573 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.014 1 1
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.3619 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.1249 0.1249
Brugia malayi tailless protein 0.0029 0.097 0.097
Loa Loa (eye worm) hypothetical protein 0.0061 0.3573 0.3573
Chlamydia trachomatis insulinase family protease III 0.0029 0.0984 0.5
Echinococcus granulosus nuclear receptor nhr 48 0.0029 0.097 0.097
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0061 0.3573 0.3533
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.3619 0.3619
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.014 1 1
Echinococcus granulosus FTZ F1 alpha 0.0061 0.3573 0.3573
Loa Loa (eye worm) steroid hormone receptor 0.0061 0.3573 0.3573
Brugia malayi hypothetical protein 0.0029 0.097 0.097
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0061 0.3573 0.2882
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0032 0.1249 0.1249
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.014 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0029 0.097 0.097
Loa Loa (eye worm) hypothetical protein 0.0029 0.097 0.097
Loa Loa (eye worm) hypothetical protein 0.0029 0.097 0.097
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.3619 0.3619
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0061 0.3573 0.3573
Schistosoma mansoni steroid hormone receptor ad4bp 0.0061 0.3573 0.2882
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.3619 0.3619
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0061 0.3573 0.3573
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0061 0.3573 0.3573
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0061 0.3573 0.3573
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0061 0.3573 0.3573
Plasmodium vivax translation initiation factor 4E, putative 0.0017 0 0.5
Echinococcus multilocularis nardilysin 0.0029 0.0984 0.0929
Leishmania major eukaryotic translation initiation factor-like protein 0.014 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0061 0.3573 0.2882
Brugia malayi hypothetical protein 0.0032 0.1249 0.1249
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.3619 0.3619
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.3619 0.358
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0061 0.3573 0.3533
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0061 0.3573 0.3573
Brugia malayi Nuclear hormone receptor-like 1 0.0032 0.1249 0.1249
Brugia malayi hypothetical protein 0.0032 0.1249 0.1249
Onchocerca volvulus 0.0029 0.097 0.2716
Plasmodium falciparum eukaryotic translation initiation factor 4E, putative 0.0017 0 0.5
Loa Loa (eye worm) DR-78 0.0029 0.097 0.097
Loa Loa (eye worm) hypothetical protein 0.0061 0.3573 0.3573
Loa Loa (eye worm) hypothetical protein 0.0029 0.097 0.097
Loa Loa (eye worm) hypothetical protein 0.0029 0.097 0.097
Loa Loa (eye worm) hypothetical protein 0.0061 0.3573 0.3573
Loa Loa (eye worm) hypothetical protein 0.0032 0.1249 0.1249
Toxoplasma gondii rhoptry metalloprotease toxolysin TLN1 0.0029 0.0984 0.0984
Loa Loa (eye worm) hypothetical protein 0.0032 0.1249 0.1249
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0061 0.3573 0.3573
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0032 0.1249 0.1249
Brugia malayi Nuclear hormone receptor-like 1 0.0032 0.1249 0.1249
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0029 0.097 0.2716
Brugia malayi nuclear receptor RXR 0.0029 0.097 0.097
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0029 0.097 0.2716
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0029 0.097 0.0915
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0061 0.3573 0.3573
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.014 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.3619 0.2934
Schistosoma mansoni nardilysin (M16 family) 0.0029 0.0984 0.0016
Toxoplasma gondii sporozoite developmental protein 0.0029 0.0984 0.0984
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0061 0.3573 1
Brugia malayi Nuclear hormone receptor E75 0.0029 0.097 0.097
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.014 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0032 0.1249 0.0309
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0061 0.3573 0.2882
Loa Loa (eye worm) translation initiation factor 4E 0.014 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0061 0.3573 0.3533
Schistosoma mansoni coup transcription factor 0.0061 0.3573 0.2882
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0061 0.3573 0.3573
Brugia malayi nuclear receptor NHR-88 0.0061 0.3573 0.3573
Loa Loa (eye worm) hypothetical protein 0.0029 0.097 0.097

Activities

Activity type Activity value Assay description Source Reference
CD50 (functional) = 96 uM Concentration required to suppress the growth of target ATH8 cells ChEMBL. 2033586
ED50 (functional) 0 uM In Vitro evaluation of the compound for the anti-viral activity Drug concentrations required to inhibit the cytopathic effect of HIV-2 on ATH8 cells;ND=Not determined ChEMBL. 2033586
ED50 (functional) = 7.7 uM Concentration required to inhibit the cytopathic effect of HIV-1 on ATH8 cells ChEMBL. 2033586
Partition coefficient = 2.25 Compound was evaluated for the partition coefficient measured for 1-octanol and 0.01 M potassium phosphate buffer (pH 7.0) ChEMBL. 2033586
Ratio (functional) = 13 Ratio of CD50/ED50 ChEMBL. 2033586

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

1 literature reference was collected for this gene.

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