Detailed information for compound 1661755

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.584 | Formula: C21H23N7OS2
  • H donors: 2 H acceptors: 5 LogP: 4.73 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1nc(c(s1)n1nnc(c1)c1ccccc1)c1sc(nc1C)NC(=O)C(C)(C)C
  • InChi: 1S/C21H23N7OS2/c1-12-16(30-20(23-12)25-18(29)21(2,3)4)15-17(31-19(22-5)24-15)28-11-14(26-27-28)13-9-7-6-8-10-13/h6-11H,1-5H3,(H,22,24)(H,23,25,29)
  • InChiKey: AEZRZTTVXCLQFZ-UHFFFAOYSA-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
Homo sapiens cystic fibrosis transmembrane conductance regulator (ATP-binding cassette sub-family C, member 7) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax multidrug resistance-associated protein 1, putative Get druggable targets OG5_140335 All targets in OG5_140335
Cryptosporidium parvum ATP-binding cassette, sub-family C (CFTR/MRP), member 2; Canalicular multispecific organic anion transporter; multidrug resist Get druggable targets OG5_140335 All targets in OG5_140335
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
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0033 0.0417 0.115
Schistosoma mansoni thyroid hormone receptor 0.0164 0.4277 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0654 0.09
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0001 0.0002
Brugia malayi Steroid receptor seven-up type 2 0.0142 0.3628 0.4695
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0033 0.0417 0.0574
Schistosoma mansoni hypothetical protein 0.0041 0.0654 0.1529
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0033 0.0417 0.0574
Loa Loa (eye worm) hypothetical protein 0.0033 0.0417 0.0574
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0033 0.0417 0.0574
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0337 1
Schistosoma mansoni coup transcription factor 0.0033 0.0417 0.0976
Brugia malayi ecdysteroid receptor 0.0033 0.0417 0.054
Schistosoma mansoni thyroid hormone receptor 0.0164 0.4277 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0417 0.0574
Echinococcus multilocularis ecdysone induced protein 78C 0.0033 0.0417 0.0976
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0265 0.7265 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0033 0.0417 0.054
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.013 0.3296 0.7707
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.0126 0.3166 0.4357
Leishmania major hypothetical protein, conserved 0.003 0.0337 1
Brugia malayi nuclear receptor NHR-88 0.0033 0.0417 0.054
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0337 0.0336
Onchocerca volvulus Bile acid receptor homolog 0.0033 0.0417 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0337 1
Schistosoma mansoni RAR-like nuclear receptor 0.0033 0.0417 0.0976
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0033 0.0417 0.115
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1218 0.1576
Schistosoma mansoni retinoic acid receptor RXR 0.0033 0.0417 0.0976
Echinococcus multilocularis FTZ F1 alpha 0.0033 0.0417 0.0976
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0033 0.0417 0.0976
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0033 0.0417 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0033 0.0417 0.0574
Schistosoma mansoni hypothetical protein 0.013 0.3296 0.7707
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1218 0.1676
Loa Loa (eye worm) hypothetical protein 0.0263 0.7209 0.9924
Onchocerca volvulus Protein ultraspiracle homolog 0.0033 0.0417 0.5
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0001 0.0001
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0033 0.0417 0.0976
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0033 0.0417 0.0976
Loa Loa (eye worm) steroid hormone receptor 0.0033 0.0417 0.0574
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0033 0.0417 0.054
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0033 0.0417 0.0976
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0033 0.0417 0.0976
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0033 0.0417 0.054
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.013 0.3296 0.9085
Loa Loa (eye worm) nuclear hormone receptor 0.0124 0.311 0.4281
Schistosoma mansoni steroid hormone receptor ad4bp 0.0033 0.0417 0.0976
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0654 0.0846
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0033 0.0417 0.0574
Brugia malayi photoreceptor-specific nuclear receptor 0.0033 0.0417 0.054
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0142 0.3628 0.8483
Brugia malayi Nuclear hormone receptor-like 1 0.0265 0.7265 0.9401
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0033 0.0417 0.054
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0033 0.0417 0.054
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0033 0.0417 0.054
Loa Loa (eye worm) hypothetical protein 0.0033 0.0417 0.0574
Echinococcus granulosus FTZ F1 alpha 0.0033 0.0417 0.115
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0001 0.0002
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0337 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0033 0.0417 0.054
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0337 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0001 0.0002
Loa Loa (eye worm) hypothetical protein 0.0033 0.0417 0.0574
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0033 0.0417 0.054
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0033 0.0417 0.0574
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0033 0.0417 0.115
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0033 0.0417 0.0976
Brugia malayi hypothetical protein 0.002 0.0018 0.0023
Brugia malayi hypothetical protein 0.003 0.0337 0.0436
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0033 0.0417 0.054
Loa Loa (eye worm) hypothetical protein 0.0033 0.0417 0.0574
Brugia malayi nuclear hormone receptor 0.0033 0.0417 0.054
Brugia malayi Nuclear hormone receptor-like 1 0.0265 0.7265 0.9401
Loa Loa (eye worm) hypothetical protein 0.0033 0.0417 0.0574
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0142 0.3628 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0337 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0033 0.0417 0.115
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0033 0.0417 0.0574
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.4277 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0337 0.0464
Onchocerca volvulus 0.0033 0.0417 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0033 0.0417 0.054
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0033 0.0417 0.054
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0033 0.0417 0.054
Loa Loa (eye worm) hypothetical protein 0.006 0.1218 0.1676
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0001 0.0002
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0033 0.0417 0.0976
Brugia malayi isocitrate dehydrogenase 0.0019 0.0001 0.0001
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0001 0.0002
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0033 0.0417 0.0976
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0033 0.0417 0.115
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0033 0.0417 0.054
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0033 0.0417 0.0976
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0337 1
Echinococcus granulosus ecdysone induced protein 78C 0.0033 0.0417 0.115
Loa Loa (eye worm) hypothetical protein 0.0033 0.0417 0.0574
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0001 0.0003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0033 0.0417 0.0574
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0033 0.0417 0.0976
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1218 0.1576
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0033 0.0417 0.0976
Brugia malayi steroid hormone receptor 0.0033 0.0417 0.054
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0033 0.0417 0.115
Brugia malayi Nuclear hormone receptor-like 1 0.028 0.7728 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0001 0.0002
Schistosoma mansoni nuclear hormone receptor 0.0033 0.0417 0.0976

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 4.9 uM Corrector activity at human CFTR deltaF508 mutant expressed in FRT cells stimulated forskolin and potentiator genistein with assessed as iodide influx incubated for 24 hrs ChEMBL. 22841006
Vmax (binding) = 183 umol Corrector activity at human CFTR deltaF508 mutant expressed in FRT cells stimulated forskolin and potentiator genistein with assessed as iodide influx incubated for 24 hrs ChEMBL. 22841006

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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