Detailed information for compound 1569031

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 556.68 | Formula: C26H36N8O4S
  • H donors: 3 H acceptors: 5 LogP: 3.69 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1Nc1nc(nn1C(=O)NCCc1ccccc1S(=O)(=O)C(C)C)N)N1CCN(CC1)C
  • InChi: 1S/C26H36N8O4S/c1-18(2)39(36,37)23-8-6-5-7-19(23)11-12-28-26(35)34-25(30-24(27)31-34)29-21-10-9-20(17-22(21)38-4)33-15-13-32(3)14-16-33/h5-10,17-18H,11-16H2,1-4H3,(H,28,35)(H3,27,29,30,31)
  • InChiKey: SQXBCWYJWCWLEB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni smad1 5 8 and 0.0019 0.0032 0.0068
Schistosoma mansoni tar DNA-binding protein 0.0141 0.4797 1
Schistosoma mansoni tar DNA-binding protein 0.0141 0.4797 1
Loa Loa (eye worm) Smad1 0.0019 0.0032 0.0032
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0117 0.3872 0.3872
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0054 0.1418 0.1418
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0054 0.1418 0.2956
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0117 0.3872 0.3872
Echinococcus granulosus smad 0.0019 0.0032 0.0068
Brugia malayi MH1 domain containing protein 0.0019 0.0032 0.0032
Echinococcus granulosus tar DNA binding protein 0.0141 0.4797 1
Brugia malayi MH1 domain containing protein 0.0019 0.0032 0.0032
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0141 0.4797 0.4797
Echinococcus multilocularis Smad4 0.0019 0.0032 0.0068
Brugia malayi MH2 domain containing protein 0.0019 0.0032 0.0032
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0054 0.1418 0.2956
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0171 0.5986 0.5986
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0054 0.1418 0.2956
Loa Loa (eye worm) TAR-binding protein 0.0141 0.4797 0.4797
Loa Loa (eye worm) RNA binding protein 0.0141 0.4797 0.4797
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0054 0.1418 0.2956
Schistosoma mansoni hypothetical protein 0.0054 0.1418 0.2956
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0 0.5
Schistosoma mansoni smad1 5 8 and 0.0019 0.0032 0.0068
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0019 0.0032 0.0068
Echinococcus multilocularis GPCR, family 2 0.0054 0.1418 0.2956
Schistosoma mansoni tar DNA-binding protein 0.0141 0.4797 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0019 0.0032 0.0068
Schistosoma mansoni Smad4 0.0019 0.0032 0.0068
Echinococcus multilocularis tar DNA binding protein 0.0141 0.4797 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0019 0.0032 0.0068
Echinococcus multilocularis mothers against decapentaplegic 5 0.0019 0.0032 0.0068
Schistosoma mansoni hypothetical protein 0.0117 0.3872 0.8071
Loa Loa (eye worm) transcription factor SMAD2 0.0274 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0171 0.5986 0.5986
Echinococcus granulosus Smad4 0.0019 0.0032 0.0068
Loa Loa (eye worm) MH2 domain-containing protein 0.0019 0.0032 0.0032
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0171 0.5986 0.5986
Echinococcus granulosus GPCR family 2 0.0054 0.1418 0.2956
Schistosoma mansoni smad1 5 8 and 0.0019 0.0032 0.0068
Brugia malayi MH2 domain containing protein 0.0019 0.0032 0.0032
Schistosoma mansoni tar DNA-binding protein 0.0141 0.4797 1
Brugia malayi Smad1 0.0019 0.0032 0.0032
Echinococcus granulosus mothers against decapentaplegic 5 0.0019 0.0032 0.0068
Loa Loa (eye worm) latrophilin receptor protein 2 0.0054 0.1418 0.1418
Brugia malayi Calcitonin receptor-like protein seb-1 0.0171 0.5986 0.5986
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0 0.5
Echinococcus multilocularis smad 0.0019 0.0032 0.0068
Brugia malayi Latrophilin receptor protein 2 0.0054 0.1418 0.1418
Schistosoma mansoni hypothetical protein 0.0054 0.1418 0.2956
Brugia malayi RNA recognition motif domain containing protein 0.0141 0.4797 0.4797
Loa Loa (eye worm) MH2 domain-containing protein 0.0274 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0054 0.1418 0.2956
Schistosoma mansoni tar DNA-binding protein 0.0141 0.4797 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0019 0.0032 0.0032
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0 0.5
Schistosoma mansoni smad 0.0019 0.0032 0.0068
Loa Loa (eye worm) hypothetical protein 0.0054 0.1418 0.1418
Brugia malayi TAR-binding protein 0.0141 0.4797 0.4797
Brugia malayi RNA binding protein 0.0141 0.4797 0.4797
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0054 0.1418 0.2956

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.9 uM Cytotoxicity against mouse BAF3 cells expressing Tel-ALK after 48 hrs by CellTiter-Glo assay ChEMBL. 21572589
IC50 (functional) = 3.1 uM Cytotoxicity against mouse BAF3 cells expressing EML4-ALK after 48 hrs by MTS assay ChEMBL. 21572589
IC50 (ADMET) > 10 uM Cytotoxicity against mouse BAF3 cells after 48 hrs by CellTiter-Glo assay ChEMBL. 21572589

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 21572589

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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