Detailed information for compound 971858

Basic information

Technical information
  • TDR Targets ID: 971858
  • Name: diethyl 5-(hydroxymethyl)benzene-1,3-dicarbox ylate
  • MW: 252.263 | Formula: C13H16O5
  • H donors: 1 H acceptors: 3 LogP: 1.47 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc(CO)cc(c1)C(=O)OCC
  • InChi: 1S/C13H16O5/c1-3-17-12(15)10-5-9(8-14)6-11(7-10)13(16)18-4-2/h5-7,14H,3-4,8H2,1-2H3
  • InChiKey: AMRPMZYDTZVKTP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(hydroxymethyl)benzene-1,3-dicarboxylic acid diethyl ester
  • 5-methylolbenzene-1,3-dicarboxylic acid diethyl ester
  • Maybridge3_000660
  • ZINC00135748
  • Diethyl 5-(hydroxymethyl)isophthalate
  • ST5319530
  • 447854_ALDRICH
  • SR-01000636006-1
  • Benzene-1,3-dicarboxylic acid, 5-hydroxymethyl-, diethyl ester
  • IDI1_012047
  • MLS000851177
  • SMR000457420

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis sulfite reductase, putative 0.0202 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0202 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0202 1 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.8233 0.656
Schistosoma mansoni NADPH flavin oxidoreductase 0.0102 0.3336 0.0151
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0202 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0202 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0077 0.1707 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0202 1 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.8233 0.7388
Entamoeba histolytica type A flavoprotein, putative 0.0077 0.1707 0.5
Loa Loa (eye worm) acetyltransferase 0.0175 0.8233 0.7869
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0202 1 1
Leishmania major cytochrome P450 reductase, putative 0.0179 0.8473 0.8159
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0202 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0077 0.1707 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0124 0.4863 0.3805
Brugia malayi FAD binding domain containing protein 0.0124 0.4863 0.3805
Trypanosoma cruzi p450 reductase, putative 0.0202 1 1
Leishmania major p450 reductase, putative 0.0202 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0202 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0202 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0179 0.8473 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0202 1 0.5
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.8233 0.7869
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0179 0.8473 0.8473
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.7906 0.7906
Entamoeba histolytica type A flavoprotein, putative 0.0077 0.1707 0.5
Loa Loa (eye worm) hypothetical protein 0.0202 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.01 0.3234 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0077 0.1707 0.1707
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0202 1 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0077 0.1707 0.1707
Plasmodium vivax hypothetical protein, conserved 0.0077 0.1707 0.1707
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0202 1 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0077 0.1707 0.1707
Echinococcus granulosus methionine synthase reductase 0.0124 0.4863 0.4863
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0077 0.1707 0.1707
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0202 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0202 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0077 0.1707 0.5
Giardia lamblia Hypothetical protein 0.0179 0.8473 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0124 0.4863 0.2407
Treponema pallidum flavodoxin 0.0077 0.1707 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0202 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0202 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.01 0.3234 1
Plasmodium vivax flavodoxin domain containing protein 0.0179 0.8473 0.8473
Brugia malayi FAD binding domain containing protein 0.0202 1 1
Chlamydia trachomatis sulfite reductase 0.0124 0.4863 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0202 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 87.1 % Displacement of [3H]PDBu from human recombinant PKCdelta expressed in Sf9 cells assessed as residual bound radioligand level at 20 uM by liquid scintillation counting relative to control ChEMBL. 19438240
Activity (binding) = 92.4 % Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Sf9 cells assessed as residual bound radioligand level at 20 uM by liquid scintillation counting relative to control ChEMBL. 19438240
Potency (functional) 1.4716 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) 3.5481 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 18.526 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) 89.1251 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

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

1 literature reference was collected for this gene.

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