Detailed information for compound 1060282

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.481 | Formula: C22H26N6O
  • H donors: 3 H acceptors: 2 LogP: 3.85 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)Nc1c(C)c(NCC2CNCC2)c(c2n1ncc2)C#N
  • InChi: 1S/C22H26N6O/c1-3-29-18-6-4-17(5-7-18)27-22-15(2)21(25-14-16-8-10-24-13-16)19(12-23)20-9-11-26-28(20)22/h4-7,9,11,16,24-25,27H,3,8,10,13-14H2,1-2H3
  • InChiKey: QYALDGAIWALYFY-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
Entamoeba histolytica hypothetical protein 0.0039 0.0786 0.5
Onchocerca volvulus 0.0033 0.0646 0.0121
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0909 0.084
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0108 0.2419 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0909 0.084
Echinococcus granulosus cpg binding protein 0.0032 0.0622 0.0551
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0909 0.156
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1483 0.1483
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.1407 0.1407
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1483 0.1483
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0602 0.0532
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0581 0.0914
Schistosoma mansoni cpg binding protein 0.0032 0.0622 0.0622
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0786 0.0717
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0226 0.5186 1
Schistosoma mansoni cpg binding protein 0.0032 0.0622 0.0622
Schistosoma mansoni hypothetical protein 0.0431 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0786 0.0717
Entamoeba histolytica hypothetical protein 0.0039 0.0786 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0646 0.0575
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0075 0.0075
Toxoplasma gondii histone lysine methyltransferase SET1 0.0059 0.1246 1
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.1483 0.2698
Loa Loa (eye worm) TAR-binding protein 0.0069 0.1483 0.2694
Entamoeba histolytica hypothetical protein 0.0039 0.0786 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0646 0.0575
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1483 0.1483
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0113 0.2515 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0646 0.0575
Echinococcus granulosus tar DNA binding protein 0.0069 0.1483 0.1419
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0909 0.0909
Echinococcus granulosus geminin 0.0164 0.3718 0.367
Brugia malayi TAR-binding protein 0.0069 0.1483 0.2698
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.1483 0.2694
Brugia malayi hypothetical protein 0.0039 0.0786 0.1323
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0646 0.0646
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0909 0.0909
Plasmodium vivax SET domain protein, putative 0.0033 0.0646 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0646 0.0646
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1483 0.1483
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0646 0.0646
Brugia malayi RNA binding protein 0.0069 0.1483 0.2698
Echinococcus multilocularis geminin 0.0164 0.3718 0.367
Brugia malayi Pre-SET motif family protein 0.0033 0.0646 0.1046
Loa Loa (eye worm) hypothetical protein 0.0033 0.0646 0.1041
Schistosoma mansoni hypothetical protein 0.0164 0.3718 0.3718
Echinococcus multilocularis tar DNA binding protein 0.0069 0.1483 0.1419
Loa Loa (eye worm) RNA binding protein 0.0069 0.1483 0.2694
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0909 0.084
Schistosoma mansoni hypothetical protein 0.0164 0.3718 0.3718
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0646 0.0646
Echinococcus multilocularis dnaJ subfamily B 0.0431 1 1
Schistosoma mansoni cpg binding protein 0.003 0.0581 0.0581
Trichomonas vaginalis set domain proteins, putative 0.0257 0.5918 1
Echinococcus multilocularis cpg binding protein 0.0032 0.0622 0.0551
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0909 0.1565
Onchocerca volvulus 0.0257 0.5918 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0909 0.0909
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1483 0.1483
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0786 0.0786
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0909 0.084
Brugia malayi Pre-SET motif family protein 0.0226 0.5186 1
Schistosoma mansoni hypothetical protein 0.0039 0.0786 0.0786
Brugia malayi CXXC zinc finger family protein 0.003 0.0581 0.0919
Entamoeba histolytica hypothetical protein 0.0039 0.0786 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 1 uM Inhibition of MK2 ChEMBL. 19850376

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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