Detailed information for compound 1503505

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.056 | Formula: C16H10Br2O4
  • H donors: 2 H acceptors: 4 LogP: 4.8 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)/C=C/C(=O)c1cc(Br)cc(c1O)C(=O)O
  • InChi: 1S/C16H10Br2O4/c17-10-4-1-9(2-5-10)3-6-14(19)12-7-11(18)8-13(15(12)20)16(21)22/h1-8,20H,(H,21,22)/b6-3+
  • InChiKey: NLSDWOOWOBCRKL-ZZXKWVIFSA-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
Human immunodeficiency virus 1 Integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
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
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0053 0.3812 0.5
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0053 0.3812 0.5
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0053 0.3812 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0.3812 0.5
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0053 0.3812 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0.3812 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.3812 1
Echinococcus multilocularis synaptic glycoprotein sc2 0.0053 0.3812 1
Plasmodium vivax polyprenol reductase, putative 0.0053 0.3812 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0.3812 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0.3812 0.5
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0053 0.3812 0.3812
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0.3812 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0053 0.3812 0.5
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0.3812 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0053 0.3812 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0053 0.3812 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.3812 0.5
Mycobacterium ulcerans hypothetical protein 0.0053 0.3812 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0053 0.3812 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.3812 1
Giardia lamblia Synaptic glycoprotein SC2 0.0053 0.3812 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.3812 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0.3812 0.5
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0053 0.3812 0.5
Echinococcus granulosus synaptic glycoprotein sc2 0.0053 0.3812 1
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0053 0.3812 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.3812 0.5
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0053 0.3812 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0053 0.3812 0.3812
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0.3812 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0.3812 0.5
Onchocerca volvulus 0.0053 0.3812 1
Entamoeba histolytica hypothetical protein 0.0053 0.3812 0.5
Plasmodium falciparum polyprenol reductase, putative 0.0053 0.3812 0.5
Brugia malayi Synaptic glycoprotein SC2 0.0053 0.3812 1
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0053 0.3812 0.5
Trypanosoma brucei RNA helicase, putative 0.0125 1 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0053 0.3812 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.3 Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis ChEMBL. 21371895
IC50 (binding) = 5 uM Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis ChEMBL. 21371895
IC50 (binding) = 11 uM Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis ChEMBL. 21371895
IC50 (ADMET) = 24.4 uM Cytotoxicity against human PBMC after 5 days by trypan blue assay ChEMBL. 21371895
IC50 (ADMET) = 27.5 uM Cytotoxicity against human CEM cells after 5 days by trypan blue assay ChEMBL. 21371895

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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