Detailed information for compound 1437878

Basic information

Technical information
  • TDR Targets ID: 1437878
  • Name: N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylp ropan-2-yl]-2,3-dimethoxybenzamide
  • MW: 417.565 | Formula: C22H31N3O3S
  • H donors: 1 H acceptors: 1 LogP: 3.04 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCN(CC1)C(c1cccs1)C(NC(=O)c1cccc(c1OC)OC)C
  • InChi: 1S/C22H31N3O3S/c1-5-24-11-13-25(14-12-24)20(19-10-7-15-29-19)16(2)23-22(26)17-8-6-9-18(27-3)21(17)28-4/h6-10,15-16,20H,5,11-14H2,1-4H3,(H,23,26)
  • InChiKey: JGRZWCOBOHKORQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(4-ethylpiperazin-1-yl)-1-methyl-2-(2-thienyl)ethyl]-2,3-dimethoxy-benzamide
  • N-[2-(4-ethyl-1-piperazinyl)-1-methyl-2-(2-thienyl)ethyl]-2,3-dimethoxybenzamide
  • N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-yl-propan-2-yl]-2,3-dimethoxy-benzamide
  • MLS000092574
  • N-[2-(4-ethylpiperazin-1-yl)-1-methyl-2-thien-2-ylethyl]-2,3-dimethoxybenzamide
  • SMR000028113

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni sodium/chloride dependent transporter 0.0078 0.0144 0.0144
Schistosoma mansoni hypothetical protein 0.1384 1 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.1042 0.0981
Loa Loa (eye worm) hypothetical protein 0.0118 0.045 0.0443
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0431 0.2654
Brugia malayi hypothetical protein 0.0118 0.045 0.0386
Onchocerca volvulus 0.0114 0.0416 0.0408
Echinococcus granulosus tumor protein p63 0.0408 0.2636 0.2636
Trypanosoma brucei C-8 sterol isomerase, putative 0.0357 0.225 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.0933 0.0926
Schistosoma mansoni hypothetical protein 0.0309 0.1886 0.1886
Echinococcus granulosus baculoviral IAP repeat containing protein 0.1384 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0344 0.2114
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0182 0.0927 0.0927
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0431 0.2654
Onchocerca volvulus Cell death protein 3 homolog 0.0309 0.1886 0.1879
Echinococcus granulosus apoptotic protease activating factor 1 0.0309 0.1886 0.1886
Echinococcus multilocularis sodium and chloride dependent glycine 0.0078 0.0144 0.0144
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.1042 0.1035
Loa Loa (eye worm) hypothetical protein 0.0309 0.1886 0.1879
Schistosoma mansoni biogenic amine (5HT) receptor 0.0144 0.0643 0.0643
Echinococcus multilocularis sodium and chloride dependent glycine 0.0078 0.0144 0.0144
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0344 0.2114
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.1281 0.1281
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.1384 1 1
Loa Loa (eye worm) hypothetical protein 0.0228 0.1281 0.1274
Loa Loa (eye worm) hypothetical protein 0.0118 0.045 0.0443
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0078 0.0144 0.0136
Echinococcus multilocularis apoptotic protease activating factor 1 0.0309 0.1886 0.1886
Loa Loa (eye worm) hypothetical protein 0.0144 0.0643 0.0635
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.0303 0.0295
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.0303 0.0238
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.1042 0.1042
Onchocerca volvulus 0.0309 0.1886 0.1879
Echinococcus multilocularis tumor protein p63 0.0408 0.2636 0.2636
Schistosoma mansoni sodium/chloride dependent transporter 0.0078 0.0144 0.0144
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0344 0.2114
Schistosoma mansoni hypothetical protein 0.028 0.1671 0.1671
Mycobacterium ulcerans short chain dehydrogenase 0.0274 0.1625 1
Onchocerca volvulus Huntingtin homolog 0.0118 0.045 0.0443
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0 0.5
Onchocerca volvulus Deterin homolog 0.1384 1 1
Schistosoma mansoni hypothetical protein 0.0068 0.0067 0.0067
Loa Loa (eye worm) hypothetical protein 0.0078 0.0144 0.0136
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0344 0.2114
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.1384 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0431 0.2654
Schistosoma mansoni inhibitor of apoptosis protein 0.1384 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0144 0.0643 0.0643
Echinococcus granulosus inhibitor of apoptosis protein 0.1384 1 1
Brugia malayi Cell death protein 3 precursor 0.0309 0.1886 0.1831
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0357 0.225 0.2197
Loa Loa (eye worm) hypothetical protein 0.1384 1 1
Loa Loa (eye worm) hypothetical protein 0.0357 0.225 0.2243
Schistosoma mansoni alpha-glucosidase 0.0169 0.0835 0.0835
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.1281 0.1281
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0431 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0067 0.0059
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.006 0.006
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.1384 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.1042 0.1042
Echinococcus granulosus neuropeptides capa receptor 0.0231 0.1298 0.1298
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.1042 0.1042
Loa Loa (eye worm) hypothetical protein 0.0099 0.0303 0.0295
Schistosoma mansoni caspase-7 (C14 family) 0.0309 0.1886 0.1886
Schistosoma mansoni lipoxygenase 0.0067 0.006 0.006
Echinococcus multilocularis neuropeptides capa receptor 0.0231 0.1298 0.1298
Echinococcus multilocularis inhibitor of apoptosis protein 0.1384 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0078 0.0144 0.0077
Brugia malayi hypothetical protein 0.0309 0.1886 0.1831
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0344 0.2114
Onchocerca volvulus Huntingtin homolog 0.0118 0.045 0.0443
Echinococcus granulosus sodium and chloride dependent glycine 0.0078 0.0144 0.0144
Schistosoma mansoni alpha-glucosidase 0.0169 0.0835 0.0835
Brugia malayi hypothetical protein 0.0228 0.1281 0.1222
Echinococcus granulosus caspase 2 0.0309 0.1886 0.1886
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.0303 0.0238
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.006 0.006
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0008 0.0008
Leishmania major C-8 sterol isomerase-like protein 0.0357 0.225 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0078 0.0144 0.0144
Echinococcus multilocularis caspase 2 0.0309 0.1886 0.1886
Onchocerca volvulus 0.1384 1 1
Echinococcus multilocularis serotonin receptor 0.0144 0.0643 0.0643
Loa Loa (eye worm) hypothetical protein 0.1384 1 1
Loa Loa (eye worm) hypothetical protein 0.0309 0.1886 0.1879
Loa Loa (eye worm) hypothetical protein 0.0144 0.0643 0.0635
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0357 0.225 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0182 0.0927 0.0927
Echinococcus multilocularis serotonin receptor 0.0144 0.0643 0.0643
Mycobacterium tuberculosis Probable reductase 0.0104 0.0344 0.2114
Loa Loa (eye worm) hypothetical protein 0.0078 0.0144 0.0136
Mycobacterium tuberculosis Probable oxidoreductase 0.0274 0.1625 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0117 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) = 0.0398 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] 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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