Detailed information for compound 1291716

Basic information

Technical information
  • TDR Targets ID: 1291716
  • Name: 2-[1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoeth yl]cyclopentyl]acetic acid hydrochloride
  • MW: 318.839 | Formula: C15H27ClN2O3
  • H donors: 1 H acceptors: 3 LogP: -0.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCCN(CC1)C(=O)CC1(CCCC1)CC(=O)O.Cl
  • InChi: 1S/C15H26N2O3.ClH/c1-16-7-4-8-17(10-9-16)13(18)11-15(12-14(19)20)5-2-3-6-15;/h2-12H2,1H3,(H,19,20);1H
  • InChiKey: ZXSGYWCHLOETEF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxo-ethyl]cyclopentyl]acetic acid hydrochloride
  • 2-[1-[2-keto-2-(4-methyl-1,4-diazepan-1-yl)ethyl]cyclopentyl]acetic acid hydrochloride
  • 2-[1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxo-ethyl]cyclopentyl]ethanoic acid hydrochloride
  • T0518-9671

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 mansoni mixed-lineage leukemia protein mll 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 ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 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
Brugia malayi Isocitrate dehydrogenase 0.0034 0.1066 0.1017
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0357 0.0681
Loa Loa (eye worm) hypothetical protein 0.0081 0.2999 0.2961
Brugia malayi MH2 domain containing protein 0.0017 0.0357 0.0305
Loa Loa (eye worm) hypothetical protein 0.0173 0.6734 0.6717
Brugia malayi MH1 domain containing protein 0.0017 0.0357 0.0305
Echinococcus multilocularis cpg binding protein 0.0037 0.1177 0.2394
Brugia malayi Latrophilin receptor protein 2 0.008 0.2945 0.2906
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0034 0.1066 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.1168 0.1696
Brugia malayi hypothetical protein 0.0052 0.1822 0.1778
Loa Loa (eye worm) Smad1 0.0017 0.0357 0.0305
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0036 0.1168 0.2375
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4819 0.7142
Brugia malayi hypothetical protein 0.0081 0.2999 0.2961
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0357 0.0681
Echinococcus multilocularis isocitrate dehydrogenase 0.0034 0.1066 0.2161
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.008 0.2945 0.6085
Echinococcus granulosus cpg binding protein 0.0037 0.1177 0.2394
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4819 0.7142
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.008 0.2945 0.6085
Loa Loa (eye worm) RNA binding protein 0.0126 0.4819 0.4791
Echinococcus multilocularis Smad4 0.0017 0.0357 0.0681
Schistosoma mansoni smad1 5 8 and 0.0017 0.0357 0.0487
Echinococcus multilocularis tar DNA binding protein 0.0126 0.4819 1
Schistosoma mansoni hypothetical protein 0.0173 0.6734 1
Schistosoma mansoni smad 0.0017 0.0357 0.0487
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0034 0.1066 0.2161
Echinococcus granulosus Smad4 0.0017 0.0357 0.0681
Trypanosoma cruzi PAB1-binding protein , putative 0.0081 0.2999 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.008 0.2945 0.6085
Brugia malayi Smad1 0.0017 0.0357 0.0305
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0357 0.0681
Loa Loa (eye worm) hypothetical protein 0.008 0.2945 0.2906
Schistosoma mansoni smad1 5 8 and 0.0017 0.0357 0.0487
Loa Loa (eye worm) isocitrate dehydrogenase 0.0034 0.1066 0.1017
Onchocerca volvulus 0.0035 0.1096 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.1177 0.171
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0034 0.1066 0.1543
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4819 0.7142
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0357 0.0681
Schistosoma mansoni hypothetical protein 0.008 0.2945 0.4346
Echinococcus multilocularis GPCR, family 2 0.008 0.2945 0.6085
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4819 0.7142
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.2364 0.6718
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0034 0.1066 0.2161
Schistosoma mansoni Smad4 0.0017 0.0357 0.0487
Schistosoma mansoni cpg binding protein 0.0037 0.1177 0.171
Loa Loa (eye worm) TAR-binding protein 0.0126 0.4819 0.4791
Schistosoma mansoni smad1 5 8 and 0.0017 0.0357 0.0487
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.1096 0.1048
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0357 0.0305
Schistosoma mansoni cpg binding protein 0.0035 0.1096 0.1589
Brugia malayi RNA binding protein 0.0126 0.4819 0.4791
Plasmodium falciparum ataxin-2 like protein, putative 0.0081 0.2999 1
Plasmodium vivax ataxin-2 like protein, putative 0.0081 0.2999 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.008 0.2945 0.2906
Brugia malayi RNA recognition motif domain containing protein 0.0126 0.4819 0.4791
Schistosoma mansoni hypothetical protein 0.008 0.2945 0.4346
Echinococcus granulosus tar DNA binding protein 0.0126 0.4819 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0357 0.0487
Brugia malayi TAR-binding protein 0.0126 0.4819 0.4791
Echinococcus granulosus smad 0.0017 0.0357 0.0681
Schistosoma mansoni hypothetical protein 0.008 0.2945 0.4346
Trypanosoma cruzi PAB1-binding protein , putative 0.0081 0.2999 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0036 0.1168 0.2375
Plasmodium falciparum ataxin-2 like protein, putative 0.0081 0.2999 1
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0112 0.0058
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.1066 0.2161
Echinococcus multilocularis smad 0.0017 0.0357 0.0681
Brugia malayi MH2 domain containing protein 0.0244 0.9635 0.9633
Echinococcus granulosus GPCR family 2 0.008 0.2945 0.6085
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.1066 0.2161
Leishmania major hypothetical protein, conserved 0.0081 0.2999 1
Toxoplasma gondii LsmAD domain-containing protein 0.0081 0.2999 1
Loa Loa (eye worm) transcription factor SMAD2 0.0244 0.9635 0.9633
Brugia malayi latrophilin 2 splice variant baaae 0.0173 0.6734 0.6717
Brugia malayi CXXC zinc finger family protein 0.0035 0.1096 0.1048
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0357 0.0305
Loa Loa (eye worm) MH2 domain-containing protein 0.0244 0.9635 0.9633
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0117 0.0064
Brugia malayi MH1 domain containing protein 0.0017 0.0357 0.0305
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.1066 0.2161
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.008 0.2945 0.2906
Brugia malayi MH2 domain containing protein 0.0017 0.0357 0.0305
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.008 0.2945 0.6085
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0117 0.018
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0126 0.4819 0.4791
Schistosoma mansoni tar DNA-binding protein 0.0126 0.4819 0.7142
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0117 0.018
Trypanosoma brucei PAB1-binding protein , putative 0.0081 0.2999 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.2685 0.396
Schistosoma mansoni hypothetical protein 0.008 0.2945 0.4346
Brugia malayi isocitrate dehydrogenase 0.0034 0.1066 0.1017

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 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

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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