Detailed information for compound 34272

Basic information

Technical information
  • TDR Targets ID: 34272
  • Name: [4-[(2S)-3-[4-(4-iodophenyl)piperazin-1-yl]-2 -[isoquinolin-5-ylsulfonyl(methyl)amino]-3-ox opropyl]phenyl] isoquinoline-5-sulfonate
  • MW: 847.741 | Formula: C38H34IN5O6S2
  • H donors: 0 H acceptors: 7 LogP: 6.29 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: Ic1ccc(cc1)N1CCN(CC1)C(=O)[C@@H](N(S(=O)(=O)c1cccc2c1ccnc2)C)Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1ccnc2
  • InChi: 1S/C38H34IN5O6S2/c1-42(51(46,47)36-6-2-4-28-25-40-18-16-33(28)36)35(38(45)44-22-20-43(21-23-44)31-12-10-30(39)11-13-31)24-27-8-14-32(15-9-27)50-52(48,49)37-7-3-5-29-26-41-19-17-34(29)37/h2-19,25-26,35H,20-24H2,1H3/t35-/m0/s1
  • InChiKey: OLPMOMNORQRQRD-DHUJRADRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-[(2S)-3-[4-(4-iodophenyl)piperazin-1-yl]-2-[5-isoquinolylsulfonyl(methyl)amino]-3-oxo-propyl]phenyl] isoquinoline-5-sulfonate
  • 5-isoquinolinesulfonic acid [4-[(2S)-3-[4-(4-iodophenyl)-1-piperazinyl]-2-[5-isoquinolylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] ester
  • [4-[(2S)-3-[4-(4-iodophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-propyl]phenyl] isoquinoline-5-sulfonate
  • isoquinoline-5-sulfonic acid [4-[(2S)-3-[4-(4-iodophenyl)piperazino]-2-[5-isoquinolylsulfonyl(methyl)amino]-3-keto-propyl]phenyl] ester
  • [4-[(2S)-3-[4-(4-iodophenyl)piperazin-1-yl]-2-(isoquinolin-5-ylsulfonyl-methylamino)-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
  • [4-[(2S)-3-[4-(4-iodophenyl)piperazin-1-yl]-2-(5-isoquinolylsulfonyl-methyl-amino)-3-oxo-propyl]phenyl] isoquinoline-5-sulfonate
  • 5-isoquinolinesulfonic acid [4-[(2S)-3-[4-(4-iodophenyl)-1-piperazinyl]-2-(5-isoquinolylsulfonyl-methylamino)-3-oxopropyl]phenyl] ester
  • isoquinoline-5-sulfonic acid [4-[(2S)-3-[4-(4-iodophenyl)piperazin-1-yl]-2-(5-isoquinolylsulfonyl-methyl-amino)-3-keto-propyl]phenyl] ester
  • [4-[(2S)-3-[4-(4-iodophenyl)piperazin-1-yl]-2-(isoquinolin-5-ylsulfonyl-methyl-amino)-3-oxo-propyl]phenyl] isoquinoline-5-sulfonate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purinergic receptor P2X, ligand-gated ion channel, 7 Starlite/ChEMBL 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
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0121 0 0.5
Plasmodium falciparum DNA topoisomerase 2 0.0367 1 1
Chlamydia trachomatis DNA gyrase subunit B 0.0199 0.3184 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0367 1 0.5
Schistosoma mansoni DNA topoisomerase II 0.0367 1 0.5
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0367 1 0.5
Giardia lamblia DNA topoisomerase II 0.0351 0.9342 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0266 0.5902 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0367 1 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0367 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0246 0.5096 0.4103
Trypanosoma brucei DNA topoisomerase II beta, putative 0.033 0.85 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0266 0.5902 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.033 0.85 1
Brugia malayi Probable DNA topoisomerase II 0.0367 1 0.5
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0367 1 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.033 0.85 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0121 0 0.5
Leishmania major DNA topoisomerase ii 0.033 0.85 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0266 0.5902 0.5
Loa Loa (eye worm) hypothetical protein 0.0246 0.5096 0.4103
Plasmodium vivax DNA topoisomerase II, putative 0.0367 1 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0121 0 0.5
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0121 0 0.5
Toxoplasma gondii DNA topoisomerase 2, putative 0.0367 1 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.033 0.85 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0367 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 176 nM Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes ChEMBL. 12672232
IC50 (functional) = 176 nM Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes ChEMBL. 12672232
IC50 (binding) = 176 nM Antagonist activity at P2X7 receptor (unknown origin) ChEMBL. 24314880

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

2 literature references were collected for this gene.

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