Detailed information for compound 1454971

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.383 | Formula: C20H20N2O5
  • H donors: 3 H acceptors: 4 LogP: 4.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)CCNC(=O)c1c(O)nc2c(c1O)cccc2
  • InChi: 1S/C20H20N2O5/c1-26-15-8-7-12(11-16(15)27-2)9-10-21-19(24)17-18(23)13-5-3-4-6-14(13)22-20(17)25/h3-8,11H,9-10H2,1-2H3,(H,21,24)(H2,22,23,25)
  • InChiKey: LASRZHCDPFZTIP-UHFFFAOYSA-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 multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
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
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642

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) cytochrome P450 family protein 0.0024 0.0252 0.6156
Brugia malayi Cytochrome P450 family protein 0.0024 0.0252 0.6156
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0081 0.1327
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0395 0.4978 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0056 0.0035
Trypanosoma brucei lanosterol synthase 0.0594 0.7515 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0388 1
Schistosoma mansoni cpg binding protein 0.0035 0.0388 0.0608
Trypanosoma cruzi cytochrome P450, putative 0.0024 0.0252 0.0291
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0056 0.0074
Echinococcus multilocularis cpg binding protein 0.0037 0.0414 0.0381
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0046 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0083 0.0079
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0046 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0046 1
Schistosoma mansoni cytochrome P450 0.0007 0.0034 0.004
Loa Loa (eye worm) CYP4Cod1 0.0024 0.0252 0.6156
Onchocerca volvulus 0.0035 0.0388 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0884 0.1403
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0046 1
Brugia malayi Cytochrome P450 family protein 0.0024 0.0252 0.6156
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0046 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0046 1
Leishmania major cytochrome p450-like protein 0.0024 0.0252 0.0291
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0024 0.0252 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0046 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0046 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0056 0.0022
Echinococcus granulosus cpg binding protein 0.0037 0.0414 0.0611
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0046 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0388 1
Trichomonas vaginalis helicase, putative 0.0008 0.0046 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.6243 0.6231
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0056 0.0035
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0046 1
Echinococcus granulosus dnaJ subfamily B 0.0494 0.6243 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0046 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0046 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0046 1
Mycobacterium leprae putative cytochrome p450 0.0007 0.0034 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0007 0.0034 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0046 1
Schistosoma mansoni cpg binding protein 0.0037 0.0414 0.0648
Schistosoma mansoni hypothetical protein 0.0494 0.6243 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0784 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0046 1
Leishmania major lanosterol synthase, putative 0.0594 0.7515 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0046 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0164 0.367
Schistosoma mansoni hypothetical protein 0.0007 0.0034 0.004
Trypanosoma brucei cytochrome P450, putative 0.0024 0.0252 0.0291
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0056 0.0022
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0083 0.1377
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0046 1
Trypanosoma cruzi lanosterol synthase, putative 0.0594 0.7515 1
Schistosoma mansoni cpg binding protein 0.0037 0.0414 0.0648
Trypanosoma cruzi cytochrome P450, putative 0.0024 0.0252 0.0291
Trypanosoma cruzi lanosterol synthase, putative 0.0594 0.7515 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0024 0.0252 0.6156
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0083 0.0049

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.7865 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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

No literature references available for this target.

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