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

Hover on a compound node to display the structore

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
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
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
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
Onchocerca volvulus 0.0053 0.3812 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0053 0.3812 0.5
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0053 0.3812 0.3812
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.3812 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0053 0.3812 0.5
Trypanosoma brucei RNA helicase, putative 0.0125 1 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0.3812 0.5
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0.3812 0.5
Plasmodium vivax 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
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0053 0.3812 0.5
Entamoeba histolytica hypothetical protein 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
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0053 0.3812 0.5
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0053 0.3812 0.3812
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0053 0.3812 0.5
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0053 0.3812 1
Mycobacterium ulcerans hypothetical protein 0.0053 0.3812 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.3812 1
Brugia malayi Synaptic glycoprotein SC2 0.0053 0.3812 1
Plasmodium vivax polyprenol reductase, putative 0.0053 0.3812 0.5
Echinococcus multilocularis synaptic glycoprotein sc2 0.0053 0.3812 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.3812 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.3812 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0.3812 0.5
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0053 0.3812 1
Echinococcus granulosus synaptic glycoprotein sc2 0.0053 0.3812 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0053 0.3812 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.3812 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, 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
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0053 0.3812 0.5
Plasmodium falciparum polyprenol reductase, putative 0.0053 0.3812 0.5
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
Giardia lamblia Synaptic glycoprotein SC2 0.0053 0.3812 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.