Detailed information for compound 1451456

Basic information

Technical information
  • TDR Targets ID: 1451456
  • Name: ZINC04324963
  • MW: 286.372 | Formula: C16H22N4O
  • H donors: 2 H acceptors: 2 LogP: 3.41 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1ccc(cc1)NC(=O)Nc1cc(nn1C)C
  • InChi: 1S/C16H22N4O/c1-4-5-6-13-7-9-14(10-8-13)17-16(21)18-15-11-12(2)19-20(15)3/h7-11H,4-6H2,1-3H3,(H2,17,18,21)
  • InChiKey: BZXWAYMOBXLQCU-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • Oprea1_067107

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus granulosus 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
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
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
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
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
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0009 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0039 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0314 0.0448
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0048 0.0452 0.0407
Plasmodium falciparum zinc finger protein, putative 0.0004 0 0.5
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0262 0.2649 0.523
Echinococcus granulosus cpg binding protein 0.0037 0.0334 0.0578
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0039 1
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0048 0.0452 0.0696
Schistosoma mansoni cpg binding protein 0.0035 0.0314 0.0624
Loa Loa (eye worm) choline O-acetyltransferase 0.0048 0.0452 0.0696
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0048 0.0452 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0039 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0334 0.0289
Loa Loa (eye worm) hypothetical protein 0.0548 0.5575 1
Echinococcus multilocularis choline O acetyltransferase 0.0048 0.0452 0.0407
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0712 0.1418
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0039 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0452 0.0696
Entamoeba histolytica hypothetical protein 0.0004 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0068 0.0044
Brugia malayi Choline O-acetyltransferase 0.0048 0.0452 0.0699
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0039 1
Onchocerca volvulus 0.0048 0.0452 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0632 0.5
Schistosoma mansoni choline o-acyltransferase 0.0048 0.0452 0.0899
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0048 0.0452 0.5
Brugia malayi Choline O-acetyltransferase 0.0048 0.0452 0.0699
Onchocerca volvulus 0.0048 0.0452 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0048 0.0452 0.0699
Trichomonas vaginalis helicase, putative 0.0008 0.0039 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0262 0.2649 0.2615
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0048 0.0452 0.0814
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0262 0.2649 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0548 0.5575 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0039 1
Echinococcus granulosus dnaJ subfamily B 0.0494 0.5023 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.5023 0.5
Onchocerca volvulus 0.0048 0.0452 1
Schistosoma mansoni choline o-acyltransferase 0.0048 0.0452 0.0899
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0068 0.0022
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0048 0.0452 0.0699
Schistosoma mansoni cpg binding protein 0.0037 0.0334 0.0665
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0039 1
Schistosoma mansoni hypothetical protein 0.0494 0.5023 1
Schistosoma mansoni cpg binding protein 0.0037 0.0334 0.0665
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0046 0.0092
Echinococcus granulosus choline O acetyltransferase 0.0048 0.0452 0.0814
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0262 0.2649 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0048 0.0452 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0039 1
Onchocerca volvulus 0.0048 0.0452 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0314 0.0446
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 1
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0048 0.0452 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 1
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0048 0.0452 0.0696
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0039 1
Trypanosoma brucei hypothetical protein, conserved 0.0048 0.0452 0.5
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0262 0.2649 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1078 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 19.9526 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) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 100 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.

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