Detailed information for compound 1385778

Basic information

Technical information
  • TDR Targets ID: 1385778
  • Name: diethyl 2-[(5-acetyl-2-propoxyphenyl)methyl]p ropanedioate
  • MW: 350.406 | Formula: C19H26O6
  • H donors: 0 H acceptors: 3 LogP: 3.41 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOc1ccc(cc1CC(C(=O)OCC)C(=O)OCC)C(=O)C
  • InChi: 1S/C19H26O6/c1-5-10-25-17-9-8-14(13(4)20)11-15(17)12-16(18(21)23-6-2)19(22)24-7-3/h8-9,11,16H,5-7,10,12H2,1-4H3
  • InChiKey: JYXILIDAIJNSFJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • diethyl 2-[(5-acetyl-2-propoxy-phenyl)methyl]propanedioate
  • 2-[(5-acetyl-2-propoxyphenyl)methyl]propanedioic acid diethyl ester
  • 2-(5-acetyl-2-propoxy-benzyl)malonic acid diethyl ester
  • diethyl 2-[(5-ethanoyl-2-propoxy-phenyl)methyl]propanedioate
  • ZINC04995331
  • 2-(5-Acetyl-2-propoxy-benzyl)-malonic acid diethyl ester
  • SMR000147778
  • STOCK3S-42465
  • MLS000556461

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
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
Brugia malayi serine/threonine-protein kinase plk-2 0.0101 0.046 0.0455
Entamoeba histolytica hypothetical protein, conserved 0.0286 0.2135 0.1756
Loa Loa (eye worm) TAR-binding protein 0.0068 0.016 0.0155
Schistosoma mansoni tar DNA-binding protein 0.0068 0.016 0.0148
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0467 0.3768 1
Leishmania major silent information regulator 2, putative 0.1157 1 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0101 0.046 0.0455
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.2128 0.2124
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.016 0.0155
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0101 0.046 0.0455
Trypanosoma brucei hypothetical protein, conserved 0.0227 0.16 0.1596
Schistosoma mansoni tar DNA-binding protein 0.0068 0.016 0.0148
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.1157 1 1
Brugia malayi NAD-dependent deacetylase SIRT1 0.0623 0.518 0.5177
Echinococcus granulosus chromatin regulatory protein sir2 0.1157 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0467 0.3768 0.3768
Echinococcus granulosus NAD dependent deacetylase sirtuin 6 0.0286 0.2135 0.2131
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0623 0.518 0.518
Onchocerca volvulus Serine\/threonine kinase homolog 0.0101 0.046 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.1157 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0623 0.518 0.5174
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0623 0.518 0.4947
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.2128 0.2124
Toxoplasma gondii histone deacetylase SIR2-like 0.0286 0.2135 0.5662
Mycobacterium tuberculosis Probable dehydrogenase 0.0115 0.0589 0.1552
Trypanosoma cruzi hypothetical protein, conserved 0.0227 0.16 0.1596
Schistosoma mansoni serine/threonine protein kinase 0.0101 0.046 0.0448
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.046 0.046
Schistosoma mansoni chromatin regulatory protein sir2 0.1157 1 1
Mycobacterium ulcerans NAD-dependent deacetylase 0.0467 0.3768 1
Echinococcus multilocularis tar DNA binding protein 0.0068 0.016 0.0155
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0467 0.3768 0.3765
Echinococcus granulosus NAD dependent deacetylase sirtuin 7 0.0286 0.2135 0.2131
Loa Loa (eye worm) hypothetical protein 0.0623 0.518 0.5177
Trypanosoma brucei Silent information regulator 2 related protein 1 0.1157 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.046 0.046
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0115 0.0589 0.1552
Schistosoma mansoni chromatin regulatory protein sir2 0.1157 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0467 0.3768 0.376
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0467 0.3768 0.3768
Schistosoma mansoni tar DNA-binding protein 0.0068 0.016 0.0148
Trypanosoma cruzi polo-like protein kinase, putative 0.0101 0.046 0.0455
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.1157 1 1
Giardia lamblia Sirtuin type 2 0.0286 0.2135 0.1756
Loa Loa (eye worm) transcriptional regulator 0.0286 0.2135 0.2131
Schistosoma mansoni chromatin regulatory protein sir2 0.0286 0.2135 0.2126
Toxoplasma gondii histone deacetylase SIR2 0.0467 0.3768 1
Brugia malayi TAR-binding protein 0.0068 0.016 0.0155
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0623 0.518 0.518
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0623 0.518 0.518
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0075 0.007
Trypanosoma cruzi hypothetical protein, conserved 0.0227 0.16 0.1596
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0467 0.3768 1
Schistosoma mansoni chromatin regulatory protein sir2 0.1157 1 1
Brugia malayi transcriptional regulator, Sir2 family protein 0.0286 0.2135 0.2131
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.1157 1 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 6 0.0286 0.2135 0.2131
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0115 0.0589 0.1552
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0128 0.0705 0.1958
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.1157 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0623 0.518 0.518
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0115 0.0589 0.1552
Entamoeba histolytica NAD-dependent deacetylase 1, putative 0.0286 0.2135 0.1756
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0101 0.046 0.0455
Leishmania major sir2-family protein-like protein 0.0286 0.2135 0.2131
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0467 0.3768 0.3765
Giardia lamblia Transcriptional regulator, Sir2 family 0.0467 0.3768 0.3467
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0467 0.3768 0.3765
Mycobacterium tuberculosis Probable reductase 0.0115 0.0589 0.1552
Plasmodium vivax NAD-dependent deacetylase, putative 0.0467 0.3768 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0128 0.0705 0.1861
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.046 0.046
Echinococcus granulosus tar DNA binding protein 0.0068 0.016 0.0155
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.046 0.046
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0286 0.2135 0.2135
Loa Loa (eye worm) hypothetical protein 0.0286 0.2128 0.2124
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.046 0.046
Mycobacterium leprae Probable NAD-dependent deacetylase NpdA (Regulatory protein SIR2 homolog) 0.0181 0.1182 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.1157 1 1
Brugia malayi transcriptional regulator, Sir2 family protein 0.0286 0.2135 0.2131
Mycobacterium tuberculosis Probable oxidoreductase 0.0128 0.0705 0.1861
Schistosoma mansoni chromatin regulatory protein sir2 0.0286 0.2135 0.2126
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.016 0.0155
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0286 0.2135 0.5662
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0467 0.3768 0.3765
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0286 0.2135 0.2135
Loa Loa (eye worm) transcriptional regulator 0.1157 1 1
Schistosoma mansoni hypothetical protein 0.0058 0.0075 0.0063
Plasmodium vivax hypothetical protein, conserved 0.0286 0.2135 0.5662
Schistosoma mansoni tar DNA-binding protein 0.0068 0.016 0.0148
Trypanosoma brucei SIR2-like protein 4, putative 0.0286 0.2135 0.2131
Brugia malayi hypothetical protein 0.0286 0.2128 0.2124
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.046 0.046
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0101 0.046 0.0455
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0623 0.518 0.5177
Schistosoma mansoni tar DNA-binding protein 0.0068 0.016 0.0148
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0115 0.0589 0.1552
Loa Loa (eye worm) hypothetical protein 0.0337 0.2593 0.259
Loa Loa (eye worm) RNA binding protein 0.0068 0.016 0.0155
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.046 0.046
Giardia lamblia Hypothetical protein 0.1157 1 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0467 0.3768 0.3467
Leishmania major hypothetical protein, conserved 0.0227 0.16 0.1596
Loa Loa (eye worm) transcriptional regulator 0.0286 0.2135 0.2131
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.1157 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0128 0.0705 0.1861
Brugia malayi RNA binding protein 0.0068 0.016 0.0155
Trypanosoma brucei polo-like protein kinase 0.0101 0.046 0.0455
Trypanosoma cruzi polo-like protein kinase, putative 0.0101 0.046 0.0455
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0467 0.3768 0.3768
Echinococcus multilocularis NAD dependent deacetylase sirtuin 7 0.0286 0.2135 0.2131
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.1157 1 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0623 0.518 0.5177
Schistosoma mansoni survival motor neuron protein 0.0058 0.0075 0.0063
Echinococcus multilocularis chromatin regulatory protein sir2 0.1157 1 1
Loa Loa (eye worm) sirtuin 4 0.0286 0.2135 0.2131

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.3323 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) 11.5774 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.