Detailed information for compound 1426848

Basic information

Technical information
  • TDR Targets ID: 1426848
  • Name: Oprea1_628346
  • MW: 417.452 | Formula: C22H27NO7
  • H donors: 0 H acceptors: 3 LogP: 1.78 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N1CCOCC1
  • InChi: 1S/C22H27NO7/c1-4-28-20(25)8-6-17-14(2)16-5-7-18(15(3)21(16)30-22(17)26)29-13-19(24)23-9-11-27-12-10-23/h5,7H,4,6,8-13H2,1-3H3
  • InChiKey: FMZYXKFATLJJTE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC01132317

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL 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
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, 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
Mycobacterium ulcerans 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
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative 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
Brugia malayi Probable ClpP-like protease 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
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 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
Schistosoma japonicum ko:K06275 parvin, 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
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
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 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
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 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
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 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
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related 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
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 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
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 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
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
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 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
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis peptidase Clp (S14 family) 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
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.2753 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) 10 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 25.9185 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) 31.6228 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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