Detailed information for compound 276439

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 702.841 | Formula: C39H34N4O5S2
  • H donors: 0 H acceptors: 6 LogP: 5.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H]1Cc2ccc(cc2CN1S(=O)(=O)c1cccc2c1cccc2)S(=O)(=O)c1cccc2c1ccnc2)N1CCN(CC1)c1ccccc1
  • InChi: 1S/C39H34N4O5S2/c44-39(42-22-20-41(21-23-42)32-11-2-1-3-12-32)36-25-29-16-17-33(49(45,46)37-14-7-10-30-26-40-19-18-35(30)37)24-31(29)27-43(36)50(47,48)38-15-6-9-28-8-4-5-13-34(28)38/h1-19,24,26,36H,20-23,25,27H2/t36-/m0/s1
  • InChiKey: RVUDNVHQJVBQHW-BHVANESWSA-N  

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 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
Loa Loa (eye worm) hypothetical protein 0.0277 0.5096 0.4103
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0412 1 0.5
Giardia lamblia DNA topoisomerase II 0.0394 0.9342 0.5
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0412 1 0.5
Schistosoma mansoni DNA topoisomerase II 0.0412 1 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0412 1 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0299 0.5902 0.5
Plasmodium falciparum DNA topoisomerase 2 0.0412 1 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0136 0 0.5
Trichomonas vaginalis DNA topoisomerase II, putative 0.0412 1 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0224 0.3184 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0412 1 0.5
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0299 0.5902 0.5
Brugia malayi Probable DNA topoisomerase II 0.0412 1 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.0371 0.85 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0371 0.85 1
Plasmodium vivax DNA topoisomerase II, putative 0.0412 1 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0136 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0277 0.5096 0.4103
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0299 0.5902 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.0371 0.85 1
Leishmania major DNA topoisomerase ii 0.0371 0.85 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0136 0 0.5
Entamoeba histolytica DNA topoisomerase II, putative 0.0412 1 0.5
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0371 0.85 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0136 0 0.5
Toxoplasma gondii DNA topoisomerase 2, putative 0.0412 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 316 nM Inhibitory concentration of the compound was evaluated against P2X purinoceptor 7 ChEMBL. 10762053
IC50 (binding) = 316 nM Inhibitory concentration of the compound was evaluated against P2X purinoceptor 7 ChEMBL. 10762053
Inhibition (functional) = 17.63 % Inhibition of ATP-stimulated [Ca2+] influx into macrophages loaded with fluorescent indicator fura-2-acetoxymethyl at 50 nM concentration of compound ChEMBL. 10762053
Inhibition (functional) = 58.8 % Inhibition of ATP-stimulated [Ca2+] influx into macrophages loaded with fluorescent indicator fura-2-acetoxymethyl at 500 nM concentration of compound ChEMBL. 10762053
Inhibition (functional) = 58.8 % Inhibition of ATP-stimulated [Ca2+] influx into macrophages loaded with fluorescent indicator fura-2-acetoxymethyl at 1000 nM concentration of compound ChEMBL. 10762053

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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