Detailed information for compound 1451862

Basic information

Technical information
  • TDR Targets ID: 1451862
  • Name: 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[ c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)ace tamide
  • MW: 364.395 | Formula: C21H20N2O4
  • H donors: 1 H acceptors: 3 LogP: 2.41 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1cccnc1)COc1ccc2c(c1C)oc(=O)c1c2CCC1
  • InChi: 1S/C21H20N2O4/c1-13-18(26-12-19(24)23-11-14-4-3-9-22-10-14)8-7-16-15-5-2-6-17(15)21(25)27-20(13)16/h3-4,7-10H,2,5-6,11-12H2,1H3,(H,23,24)
  • InChiKey: OIXMDEGHVZFJLS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(3-pyridylmethyl)acetamide
  • 2-[(4-keto-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(3-pyridylmethyl)acetamide
  • 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)ethanamide
  • ZINC05305729

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Treponema pallidum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Brugia malayi Probable ClpP-like protease Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127187 All targets in OG5_127187
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 multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.7686 0.7667
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0404 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 1 1
Trichomonas vaginalis helicase, putative 0.0008 0.0404 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0404 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0404 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0404 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0404 1
Schistosoma mansoni cpg binding protein 0.0035 0.3377 0.3321
Echinococcus multilocularis cpg binding protein 0.0037 0.3596 0.3268
Loa Loa (eye worm) hypothetical protein 0.0094 1 1
Schistosoma mansoni cpg binding protein 0.0037 0.3596 0.3542
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 1 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 1 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0062 0.6394 0.6209
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0404 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 1 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0404 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0722 0.0246
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0404 1
Echinococcus granulosus cpg binding protein 0.0037 0.3596 0.3268
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 1 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 1 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0404 1
Schistosoma mansoni cpg binding protein 0.0037 0.3596 0.3542
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0404 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.6815 0.5359
Echinococcus multilocularis peptidase Clp (S14 family) 0.0062 0.6394 0.6209
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0062 0.6394 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0404 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0488 0.0407
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0404 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0062 0.6394 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0722 0.0246
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 1 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0404 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.3377 0.2873
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0062 0.6394 0.4744
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0404 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0404 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 1 1
Onchocerca volvulus 0.0035 0.3377 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0404 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0404 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.3377 0.2861
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 15.394 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activators of 5'UTR Stem-Loop Driven Prion Protein mRNA Translation in H4 Neuroglioblastoma Cells. (Class of assay: confirmatory) [Related pubchem assays: 1829 (Project Summary), 1814 (Primary HTS)] ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 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) 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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