Detailed information for compound 1294581

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.549 | Formula: C24H32N6O4
  • H donors: 3 H acceptors: 6 LogP: 2.77 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CCCc1nc(O)c2c(n1)cccc2)CC(C)C
  • InChi: 1S/C24H32N6O4/c1-4-5-13-29-21(25)20(23(33)28-24(29)34)30(14-15(2)3)19(31)12-8-11-18-26-17-10-7-6-9-16(17)22(32)27-18/h6-7,9-10,15H,4-5,8,11-14,25H2,1-3H3,(H,26,27,32)(H,28,33,34)
  • InChiKey: OKNIQJDBNBOWCW-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 euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470

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
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0048 0.0797 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0087 0.2314 0.4187
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.035 0.4395
Schistosoma mansoni DNA polymerase eta 0.0087 0.2314 1
Echinococcus granulosus muscleblind protein 0.0144 0.4529 0.8094
Trypanosoma brucei DNA polymerase kappa, putative 0.017 0.5525 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0108 0.311 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.017 0.5525 1
Echinococcus multilocularis dna polymerase eta 0.0087 0.2314 0.3794
Brugia malayi polk-prov protein 0.011 0.3212 0.3444
Trypanosoma brucei DNA polymerase kappa, putative 0.017 0.5525 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.4529 0.5029
Echinococcus multilocularis muscleblind protein 1 0.0144 0.4529 0.8075
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0108 0.311 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.035 0.1514
Trypanosoma brucei DNA polymerase kappa, putative 0.0081 0.2069 0.3745
Mycobacterium ulcerans DNA polymerase IV 0.017 0.5525 1
Trypanosoma brucei DNA polymerase kappa, putative 0.017 0.5525 1
Trypanosoma brucei unspecified product 0.0149 0.4728 0.8558
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0087 0.2314 0.3794
Trypanosoma brucei DNA polymerase IV, putative 0.017 0.5525 1
Trypanosoma brucei DNA polymerase kappa, putative 0.017 0.5525 1
Trypanosoma brucei DNA polymerase IV, putative 0.017 0.5525 1
Trypanosoma brucei unspecified product 0.006 0.1272 0.2303
Brugia malayi Pre-SET motif family protein 0.0251 0.866 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0087 0.2314 0.3855
Trypanosoma cruzi DNA polymerase kappa, putative 0.017 0.5525 1
Brugia malayi ImpB/MucB/SamB family protein 0.0087 0.2314 0.2363
Trypanosoma brucei DNA polymerase kappa, putative 0.0081 0.2069 0.3745
Trypanosoma brucei DNA polymerase IV, putative 0.0149 0.4728 0.8558
Loa Loa (eye worm) hypothetical protein 0.0144 0.4529 0.5029
Trypanosoma brucei DNA polymerase kappa, putative 0.0081 0.2069 0.3745
Trypanosoma brucei DNA polymerase kappa, putative 0.017 0.5525 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.017 0.5525 1
Brugia malayi Muscleblind-like protein 0.0144 0.4529 0.5029
Echinococcus granulosus dna polymerase kappa 0.017 0.5525 1
Trypanosoma brucei DNA polymerase kappa, putative 0.017 0.5525 1
Trypanosoma brucei DNA polymerase kappa, putative 0.011 0.3212 0.5813
Schistosoma mansoni terminal deoxycytidyl transferase 0.0087 0.2314 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.035 0.1514
Trypanosoma brucei DNA polymerase kappa, putative 0.017 0.5525 1
Plasmodium vivax SET domain protein, putative 0.0036 0.035 1
Loa Loa (eye worm) hypothetical protein 0.011 0.3212 0.3444
Trypanosoma brucei DNA polymerase eta, putative 0.0087 0.2314 0.4187
Trypanosoma brucei DNA polymerase kappa, putative 0.017 0.5525 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.866 1
Leishmania major DNA polymerase eta, putative 0.0087 0.2314 0.7438
Trypanosoma brucei DNA polymerase kappa, putative 0.017 0.5525 1
Leishmania major DNA polymerase kappa, putative 0.0108 0.311 1
Trypanosoma brucei unspecified product 0.006 0.1272 0.2303
Echinococcus granulosus dna polymerase eta 0.0087 0.2314 0.3855
Loa Loa (eye worm) hypothetical protein 0.0087 0.2314 0.2363
Trypanosoma brucei DNA polymerase kappa, putative 0.0108 0.311 0.563
Mycobacterium ulcerans DNA polymerase IV 0.017 0.5525 1
Echinococcus multilocularis dna polymerase kappa 0.017 0.5525 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0087 0.2314 1
Giardia lamblia DINP protein human, muc B family 0.0108 0.311 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0087 0.2314 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0087 0.2314 0.2363
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.035 0.1514
Echinococcus multilocularis muscleblind protein 0.0144 0.4529 0.8075
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.035 0.0098
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.035 0.1514
Trypanosoma cruzi DNA polymerase kappa, putative 0.017 0.5525 1
Trypanosoma brucei DNA polymerase kappa, putative 0.011 0.3212 0.5813
Brugia malayi ImpB/MucB/SamB family protein 0.0087 0.2314 0.2363

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 21.1923 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) 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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