Detailed information for compound 1347162

Basic information

Technical information
  • TDR Targets ID: 1347162
  • Name: 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4 -methylchromen-2-one
  • MW: 302.368 | Formula: C17H22N2O3
  • H donors: 1 H acceptors: 2 LogP: 1.48 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)cc2C
  • InChi: 1S/C17H22N2O3/c1-3-18-6-8-19(9-7-18)11-14-15(20)5-4-13-12(2)10-16(21)22-17(13)14/h4-5,10,20H,3,6-9,11H2,1-2H3
  • InChiKey: YGWOCONBCWJGKZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methyl-chromen-2-one
  • 8-[(4-ethyl-1-piperazinyl)methyl]-7-hydroxy-4-methyl-2-chromenone
  • 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methyl-coumarin
  • STOCK1N-26715
  • Oprea1_835328

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens endoplasmic reticulum aminopeptidase 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
Brugia malayi Peptidase family M1 containing protein endoplasmic reticulum aminopeptidase 1 941 aa 846 aa 29.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0161 0.0271
Echinococcus multilocularis aminopeptidase N 0.0042 0.0285 0.048
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0336 0.5939 0.5939
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.0285 0.048
Brugia malayi DNA polymerase alpha catalytic subunit 0.0111 0.1607 0.1552
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.0285 0.0244
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0111 0.1607 0.2706
Loa Loa (eye worm) hypothetical protein 0.0062 0.0658 0.0658
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0042 0.0285 0.048
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0336 0.5939 1
Onchocerca volvulus 0.0042 0.0285 0.022
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0345 0.0581
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0042 0.0285 0.0244
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0144 0.0242
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0111 0.1607 0.2706
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0144 0.0078
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0345 0.0581
Mycobacterium leprae Probable lipase LipE 0.0035 0.0144 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0161 0.003
Loa Loa (eye worm) hypothetical protein 0.0035 0.0144 0.0144
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0336 0.5939 1
Brugia malayi Peptidase family M1 containing protein 0.0042 0.0285 0.0221
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.0285 0.0244
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.0111 0.1607 0.2147
Loa Loa (eye worm) hypothetical protein 0.0035 0.0144 0.0144
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0345 0.0347
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0042 0.0285 0.0244
Onchocerca volvulus DNA polymerase homolog 0.0111 0.1607 0.2278
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0161 0.003
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.0285 0.0244
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0144 0.0149
Plasmodium vivax DNA polymerase alpha, putative 0.0111 0.1607 0.2526
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0144 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0042 0.0285 0.0292
Brugia malayi hypothetical protein 0.0042 0.0285 0.0221
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.0285 0.048
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0111 0.1607 0.2278
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0336 0.5939 1
Brugia malayi Inositol-1 0.0036 0.0161 0.0096
Onchocerca volvulus DNA polymerase epsilon catalytic subunit A homolog 0.0111 0.1607 0.2278
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0144 0.0242
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.0285 0.048
Toxoplasma gondii DNA polymerase 0.0336 0.5939 1
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0336 0.5939 0.9018
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0042 0.0285 0.0244
Toxoplasma gondii DNA polymerase family B protein 0.0049 0.0423 0.0482
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0111 0.1607 0.2526
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0111 0.1607 0.2526
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0144 0.0149
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.0285 0.0244
Toxoplasma gondii DNA polymerase family B protein 0.0111 0.1607 0.2526
Brugia malayi beta-lactamase family protein 0.0035 0.0144 0.0078
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0345 0.0581
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0144 0.0149
Brugia malayi DNA polymerase family B containing protein 0.0111 0.1607 0.1552
Trypanosoma cruzi DNA polymerase zeta catalytic subunit, putative 0.0049 0.0423 0.0712
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0042 0.0285 0.0244
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0144 0.0144
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0345 0.0581
Brugia malayi Peptidase family M1 containing protein 0.0042 0.0285 0.0221
Plasmodium vivax DNA polymerase zeta catalytic subunit, putative 0.0111 0.1607 0.2526
Loa Loa (eye worm) hypothetical protein 0.0031 0.0066 0.0066
Trypanosoma brucei Aminopeptidase M1, putative 0.0042 0.0285 0.0244
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0345 0.0347
Brugia malayi beta-lactamase 0.0035 0.0144 0.0078
Entamoeba histolytica aminopeptidase, putative 0.0042 0.0285 0.0215
Mycobacterium tuberculosis Conserved protein 0.0035 0.0144 0.0149
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0161 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0423 0.0482
Leishmania major DNA polymerase zeta catalytic subunit, putative 0.0049 0.0423 0.0482
Loa Loa (eye worm) hypothetical protein 0.0035 0.0144 0.0144
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0111 0.1607 0.2526
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0111 0.1607 0.2526
Echinococcus granulosus aminopeptidase N 0.0042 0.0285 0.0244
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0111 0.1607 0.2706
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0042 0.0285 0.048
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.0336 0.5939 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0144 0.0149
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0161 0.003
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0161 0.003
Mycobacterium tuberculosis Conserved protein 0.0035 0.0144 0.0149
Entamoeba histolytica DNA polymerase alpha catalytic subunit, putative 0.0049 0.0423 0.0454
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0345 0.0345
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0111 0.1607 0.2526
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0161 0.003
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0042 0.0285 0.0244
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0043 0.0309 0.0521
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0161 0.003
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0111 0.1607 0.2706
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0161 0.0036
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0345 0.0281
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.0285 0.048
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.0111 0.1607 0.2526
Loa Loa (eye worm) hypothetical protein 0.0111 0.1607 0.1607
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0336 0.5939 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0144 0.0144
Echinococcus multilocularis hedgehog 0.0113 0.1653 0.2784
Entamoeba histolytica DNA polymerase zeta catalytic subunit, putative 0.0049 0.0423 0.0454
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0111 0.1607 0.2706
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0049 0.0423 0.0423
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0111 0.1607 0.2526
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0222 0.3752 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0144 0.0149
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0274 0.4755 0.8006
Plasmodium vivax DNA polymerase epsilon, catalytic subunit a, putative 0.0111 0.1607 0.2526
Loa Loa (eye worm) hypothetical protein 0.0049 0.0423 0.0423
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0144 0.0242
Loa Loa (eye worm) hypothetical protein 0.0547 1 1
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0111 0.1607 0.2706
Mycobacterium tuberculosis Conserved protein 0.0035 0.0144 0.0149
Loa Loa (eye worm) hypothetical protein 0.0035 0.0144 0.0144
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0336 0.5939 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0144 0.0242
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0161 0.0271
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0111 0.1607 0.2706
Loa Loa (eye worm) hypothetical protein 0.0062 0.0658 0.0658
Plasmodium falciparum DNA polymerase epsilon catalytic subunit A, putative 0.0062 0.0658 0.0426
Loa Loa (eye worm) hypothetical protein 0.0049 0.0423 0.0423
Loa Loa (eye worm) inositol-1 0.0036 0.0161 0.0161
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.0285 0.048
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0111 0.1607 0.1552
Trichomonas vaginalis DNA polymerase II, putative 0.0111 0.1607 0.2526
Loa Loa (eye worm) hypothetical protein 0.0031 0.0066 0.0066
Schistosoma mansoni inositol monophosphatase 0.0036 0.0161 0.0271
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0161 0.003
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0345 0.0581
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0111 0.1607 0.2706
Brugia malayi beta-lactamase family protein 0.0035 0.0144 0.0078
Loa Loa (eye worm) beta-lactamase 0.0035 0.0144 0.0144
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0042 0.0285 0.048
Mycobacterium ulcerans hydrolase/amidase 0.0286 0.4988 1
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0336 0.5939 1
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0111 0.1607 0.2526
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0336 0.5939 1
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0144 0.0149
Onchocerca volvulus 0.0042 0.0285 0.022
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0062 0.0658 0.0888
Trypanosoma cruzi Aminopeptidase M1, putative 0.0042 0.0285 0.048
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.0336 0.5939 1
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0111 0.1607 0.2526
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.0111 0.1607 0.2526
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.0111 0.1607 0.2526
Brugia malayi cancer related gene-liver 1 0.0369 0.6571 0.6548
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0111 0.1607 0.2706
Echinococcus granulosus Desert hedgehog protein 0.0113 0.1653 0.2605
Loa Loa (eye worm) aminopeptidase N 0.0042 0.0285 0.0285
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0111 0.1607 0.2526
Trypanosoma cruzi aminopeptidase, putative 0.0042 0.0285 0.048
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0144 0.0149
Schistosoma mansoni hypothetical protein 0.0082 0.1061 0.1787
Loa Loa (eye worm) hypothetical protein 0.0035 0.0144 0.0144
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0161 0.0271
Onchocerca volvulus Alkaline ceramidase homolog 0.0369 0.6571 1
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0062 0.0658 0.0658
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0336 0.5939 1
Loa Loa (eye worm) hypothetical protein 0.0369 0.6571 0.6571
Brugia malayi DNA polymerase delta catalytic subunit 0.0336 0.5939 0.5912
Trypanosoma brucei Aminopeptidase M1, putative 0.0042 0.0285 0.0244
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0336 0.5939 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0161 0.0271
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0144 0.0242

Activities

Activity type Activity value Assay description Source Reference
AbsAC200_uM (binding) 3.23 uM PubChem BioAssay. MLPCN ERAP2 Measured in Biochemical System Using Plate Reader - 7016-02_Inhibitor_Dose_CherryPick_Activity. (absACnn = the concentration at which the curve crosses threshold nn uM) (Class of assay: confirmatory) ChEMBL. No reference
AC50 (binding) 10.04 uM PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) 20.5962 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (binding) = 35.4813 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
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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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