Detailed information for compound 1830197

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.559 | Formula: C26H33N3O2
  • H donors: 1 H acceptors: 3 LogP: 4.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)OCCCN1CCC(CC1)C(c1ccccn1)(C1CCCC1)O
  • InChi: 1S/C26H33N3O2/c27-20-21-9-11-24(12-10-21)31-19-5-16-29-17-13-23(14-18-29)26(30,22-6-1-2-7-22)25-8-3-4-15-28-25/h3-4,8-12,15,22-23,30H,1-2,5-7,13-14,16-19H2
  • InChiKey: CXFJNJZPBYIKCK-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 multiple endocrine neoplasia I Starlite/ChEMBL References
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
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 multilocularis glycylpeptide N tetradecanoyltransferase 0.0538 1 1
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0538 1 1
Giardia lamblia CDC72 0.0538 1 0.5
Trypanosoma brucei N-myristoyl transferase, putative 0.0538 1 1
Schistosoma mansoni N-myristoyltransferase 0.0538 1 1
Schistosoma mansoni hypothetical protein 0.0494 0.9173 0.9173
Trypanosoma cruzi N-myristoyl transferase, putative 0.0538 1 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.9173 0.9167
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1139 0.5
Trichomonas vaginalis N-myristoyl transferase, putative 0.0538 1 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0557 0.0454
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0538 1 0.5
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0342 0.6316 0.6316
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0034 0.054 0.054
Echinococcus granulosus lysosomal protective protein 0.0342 0.6316 0.6291
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0108 0.004
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0538 1 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.0594 0.053
Echinococcus multilocularis lysosomal protective protein 0.0342 0.6316 0.6291
Brugia malayi CXXC zinc finger family protein 0.0035 0.0557 0.0457
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0108 0.004
Loa Loa (eye worm) N-myristoyltransferase 2 0.0538 1 1
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0308 0.5682 0.5653
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0342 0.6316 0.6316
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0342 0.6316 1
Loa Loa (eye worm) hypothetical protein 0.0342 0.6316 0.6276
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0068 0.0068
Schistosoma mansoni cpg binding protein 0.0037 0.0594 0.0594
Leishmania major N-myristoyl transferase, putative 0.0538 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1287 0.1287
Trichomonas vaginalis N-myristoyl transferase, putative 0.0353 0.6538 0.652
Echinococcus granulosus cpg binding protein 0.0037 0.0594 0.053
Echinococcus granulosus dnaJ subfamily B 0.0494 0.9173 0.9167
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0538 1 0.5
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.0342 0.6316 0.6277
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0308 0.5682 0.5653
Trypanosoma cruzi N-myristoyl transferase, putative 0.0538 1 1
Schistosoma mansoni cpg binding protein 0.0037 0.0594 0.0594
Trypanosoma brucei N-myristoyltransferase 0.0538 1 1
Schistosoma mansoni cpg binding protein 0.0035 0.0557 0.0557

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 302 nM Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay ChEMBL. 24472025
IC50 (binding) = 302 nM Inhibition of menin-MLL1 interaction (unknown origin) incubated for 1 hr by fluorescein and Texas Red labeled MBM1 based fluorescence polarization assay ChEMBL. 25987377

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.