Detailed information for compound 1430549

Basic information

Technical information
  • TDR Targets ID: 1430549
  • Name: 7-hydroxy-3-(2-methoxyphenoxy)-2-methyl-8-[(4 -methylpiperazin-1-yl)methyl]chromen-4-one
  • MW: 410.463 | Formula: C23H26N2O5
  • H donors: 1 H acceptors: 2 LogP: 2.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2CN1CCN(CC1)C)O
  • InChi: 1S/C23H26N2O5/c1-15-22(30-20-7-5-4-6-19(20)28-3)21(27)16-8-9-18(26)17(23(16)29-15)14-25-12-10-24(2)11-13-25/h4-9,26H,10-14H2,1-3H3
  • InChiKey: QXDHBTYIYLAPSO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7-hydroxy-3-(2-methoxyphenoxy)-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4-chromenone
  • 7-hydroxy-3-(2-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromone
  • STOCK4S-60552
  • SMR000045123
  • MLS000083060
  • 3-(2-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
  • 3-(2-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-chromen-7-olate
  • 3-(2-methoxyphenoxy)-2-methyl-8-[(4-methyl-1-piperazin-1-iumyl)methyl]-4-oxo-7-chromenolate
  • 4-keto-3-(2-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]chromen-7-olate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans lipase LipD 0.0035 0.0254 0.2828
Schistosoma mansoni peptidase Clp (S14 family) 0.0078 0.09 0.0773
Echinococcus multilocularis geminin 0.0169 0.2257 0.2149
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0254 0.0306
Echinococcus granulosus survival motor neuron protein 1 0.0458 0.655 0.6502
Brugia malayi Bm-MIF-1, identical 0.0576 0.8308 1
Leishmania major macrophage migration inhibitory factor-like protein 0.0576 0.8308 1
Trichomonas vaginalis conserved hypothetical protein 0.0576 0.8308 1
Schistosoma mansoni hypothetical protein 0.0169 0.2257 0.2149
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.0576 0.8308 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0046 0.0426 0.0512
Onchocerca volvulus 0.0035 0.0254 0.1125
Onchocerca volvulus 0.0035 0.0254 0.1125
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.09 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0089 0.0991
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0254 0.0306
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0078 0.09 0.0773
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.0499 0.1638
Schistosoma mansoni hypothetical protein 0.0046 0.0426 0.0292
Loa Loa (eye worm) hypothetical protein 0.0078 0.09 0.1083
Loa Loa (eye worm) hypothetical protein 0.0035 0.0254 0.0306
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0246 0.3393 0.4084
Leishmania major macrophage migration inhibitory factor-like protein 0.0576 0.8308 1
Schistosoma mansoni survival motor neuron protein 0.0093 0.1126 0.1002
Mycobacterium tuberculosis Conserved protein 0.0035 0.0254 0.0835
Loa Loa (eye worm) beta-lactamase 0.0035 0.0254 0.0306
Onchocerca volvulus 0.0027 0.0138 0.033
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0146 0.1914 0.2221
Loa Loa (eye worm) hypothetical protein 0.0035 0.0254 0.0306
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.0499 0.1638
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0089 0.0991
Brugia malayi intermediate filament protein 0.0027 0.0138 0.0059
Echinococcus multilocularis survival motor neuron protein 1 0.0458 0.655 0.6502
Schistosoma mansoni microtubule-associated protein tau 0.0689 1 1
Leishmania major hypothetical protein, conserved 0.0035 0.0254 0.0201
Loa Loa (eye worm) hypothetical protein 0.0458 0.655 0.7884
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0254 0.0118
Schistosoma mansoni hypothetical protein 0.01 0.1225 0.1103
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0089 0.0293
Brugia malayi beta-lactamase 0.0035 0.0254 0.0201
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0078 0.09 0.1083
Mycobacterium leprae Probable lipase LipE 0.0035 0.0254 0.2039
Giardia lamblia Macrophage migration inhibitory factor 0.0576 0.8308 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0254 0.5
Onchocerca volvulus 0.0027 0.0138 0.033
Loa Loa (eye worm) hypothetical protein 0.0026 0.013 0.0157
Schistosoma mansoni hypothetical protein 0.0046 0.0426 0.0292
Schistosoma mansoni hypothetical protein 0.0046 0.0426 0.0292
Plasmodium falciparum macrophage migration inhibitory factor 0.0576 0.8308 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0254 0.0306
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0222 0.3045 1
Mycobacterium ulcerans beta-lactamase 0.0035 0.0254 0.2828
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0089 0.0991
Loa Loa (eye worm) hypothetical protein 0.0035 0.0254 0.0306
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0254 0.0835
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0254 0.0835
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0089 0.0991
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0254 0.0118
Loa Loa (eye worm) hypothetical protein 0.01 0.1225 0.1475
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0254 0.0118
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0046 0.0426 0.0292
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0089 0.0991
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0254 0.0835
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0046 0.0426 0.0292
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0078 0.09 0.0773
Loa Loa (eye worm) hypothetical protein 0.0146 0.1914 0.2304
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0246 0.3393 0.4084
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.09 0.0933
Loa Loa (eye worm) hypothetical protein 0.0024 0.0089 0.0107
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0254 0.0835
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0254 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0089 0.0107
Loa Loa (eye worm) hypothetical protein 0.0035 0.0254 0.0306
Mycobacterium tuberculosis Conserved protein 0.0035 0.0254 0.0835
Brugia malayi Calcitonin receptor-like protein seb-1 0.0146 0.1914 0.2221
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0137 0.0165
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0093 0.1126 0.1262
Brugia malayi beta-lactamase family protein 0.0035 0.0254 0.0201
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.0576 0.8308 1
Schistosoma mansoni hypothetical protein 0.0093 0.1126 0.1002
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0254 0.0118
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.09 1
Onchocerca volvulus Huntingtin homolog 0.0122 0.1559 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0078 0.09 1
Mycobacterium tuberculosis Conserved protein 0.0035 0.0254 0.0835
Onchocerca volvulus 0.0035 0.0254 0.1125
Loa Loa (eye worm) hypothetical protein 0.0046 0.0426 0.0512
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.09 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0089 0.0293
Brugia malayi Latrophilin receptor protein 2 0.0046 0.0426 0.0409
Echinococcus granulosus geminin 0.0169 0.2257 0.2149
Toxoplasma gondii ABC1 family protein 0.0035 0.0254 0.0143
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.0499 0.5056
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0254 0.0201
Brugia malayi hypothetical protein 0.0122 0.1559 0.1788
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0046 0.0426 0.0292
Schistosoma mansoni hypothetical protein 0.0169 0.2257 0.2149
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0254 0.0835
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.09 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0089 0.0991
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0254 0.0835
Loa Loa (eye worm) macrophage migration inhibitory factor 0.0576 0.8308 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0078 0.09 0.1083
Brugia malayi latrophilin 2 splice variant baaae 0.01 0.1225 0.1382
Loa Loa (eye worm) hypothetical protein 0.0122 0.1559 0.1876
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0254 0.2039
Loa Loa (eye worm) hypothetical protein 0.0035 0.0254 0.0306
Echinococcus granulosus GPCR family 2 0.0046 0.0426 0.0292
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0146 0.1914 0.2304
Brugia malayi beta-lactamase family protein 0.0035 0.0254 0.0201
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0137 0.0165
Echinococcus multilocularis microtubule associated protein 2 0.0689 1 1
Brugia malayi hypothetical protein 0.0458 0.655 0.7861
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0254 0.5
Onchocerca volvulus 0.0093 0.1126 0.7058
Onchocerca volvulus Huntingtin homolog 0.0122 0.1559 1
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0254 0.2828
Loa Loa (eye worm) hypothetical protein 0.0027 0.0138 0.0166
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.0499 0.0366
Mycobacterium ulcerans hypothetical protein 0.0024 0.0089 0.0991
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0254 0.0835
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0078 0.09 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.09 0.0933
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0138 0.0059
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0254 0.2828
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0046 0.0426 0.0292
Mycobacterium ulcerans hypothetical protein 0.0035 0.0254 0.2828
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0138 0.0166
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0046 0.0426 0.0409
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0027 0.0137 0.0593
Brugia malayi Probable ClpP-like protease 0.0078 0.09 0.0986
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0138 0.0166
Schistosoma mansoni hypothetical protein 0.0046 0.0426 0.0292
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0078 0.09 1
Echinococcus multilocularis GPCR, family 2 0.0046 0.0426 0.0292
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.0499 0.0366
Loa Loa (eye worm) hypothetical protein 0.0122 0.1559 0.1876
Plasmodium vivax macrophage migration inhibitory factor, putative 0.0576 0.8308 1
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.0576 0.8308 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0089 0.0107
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0089 0.0991

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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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