Detailed information for compound 1435130

Basic information

Technical information
  • TDR Targets ID: 1435130
  • Name: ethyl 3-oxo-2,2-bis(phenylmethyl)butanoate
  • MW: 310.387 | Formula: C20H22O3
  • H donors: 0 H acceptors: 2 LogP: 4.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C(C(=O)C)(Cc1ccccc1)Cc1ccccc1
  • InChi: 1S/C20H22O3/c1-3-23-19(22)20(16(2)21,14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3
  • InChiKey: GAEGCFQREIOAKQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-oxo-2,2-bis(phenylmethyl)butanoic acid ethyl ester
  • 2,2-bis(benzyl)-3-keto-butyric acid ethyl ester
  • STK329559
  • ZINC00491406
  • Ethyl-a,a-dibenzylacetoacetate

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 aldehyde dehydrogenase 0.0059 0.2522 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0084 0.4566 0.8342
Echinococcus multilocularis lysine specific demethylase 5A 0.0092 0.519 0.519
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.2522 0.2991
Plasmodium falciparum thioredoxin reductase 0.0037 0.0693 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.2522 0.2522
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.2732 0.5265
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.2522 0.5
Toxoplasma gondii thioredoxin reductase 0.0037 0.0693 0.2748
Schistosoma mansoni jumonji/arid domain-containing protein 0.0092 0.519 0.6155
Schistosoma mansoni jumonji domain containing protein 0.0131 0.8432 1
Mycobacterium tuberculosis Probable reductase 0.0084 0.4566 0.8342
Plasmodium falciparum glutathione reductase 0.0037 0.0693 1
Plasmodium vivax thioredoxin reductase, putative 0.0037 0.0693 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.2522 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.015 1 1
Giardia lamblia PHD finger protein 15 0.0028 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2732 0.324
Loa Loa (eye worm) hypothetical protein 0.0064 0.2918 0.5622
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2732 0.324
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.2732 0.2732
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.2522 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.2522 0.2522
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0093 0.5335 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0084 0.4566 0.8342
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.2522 0.2991
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2732 0.324
Brugia malayi jmjC domain containing protein 0.0092 0.519 0.519
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0912 0.0912
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2732 0.324
Loa Loa (eye worm) thioredoxin reductase 0.0037 0.0693 0.1335
Plasmodium vivax glutathione reductase, putative 0.0037 0.0693 1
Trypanosoma brucei trypanothione reductase 0.0037 0.0693 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0084 0.4566 0.8342
Brugia malayi TAR-binding protein 0.0062 0.2732 0.2732
Echinococcus multilocularis thioredoxin glutathione reductase 0.0037 0.0733 0.0733
Echinococcus granulosus lysine specific demethylase 5A 0.0092 0.519 0.519
Onchocerca volvulus Alhambra homolog 0.0028 0 0.5
Brugia malayi RNA binding protein 0.0062 0.2732 0.2732
Mycobacterium tuberculosis Probable dehydrogenase 0.0084 0.4566 0.8342
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2732 0.324
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.2522 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0092 0.519 0.6155
Echinococcus multilocularis tar DNA binding protein 0.0062 0.2732 0.2732
Loa Loa (eye worm) TAR-binding protein 0.0062 0.2732 0.5265
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0093 0.5335 1
Brugia malayi Thioredoxin reductase 0.0037 0.0693 0.0693
Loa Loa (eye worm) RNA binding protein 0.0062 0.2732 0.5265
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.2522 0.3941
Echinococcus granulosus tar DNA binding protein 0.0062 0.2732 0.2732
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.2481 0.478
Brugia malayi glutathione reductase 0.0037 0.0693 0.0693
Loa Loa (eye worm) glutathione reductase 0.0037 0.0693 0.1335
Trypanosoma cruzi trypanothione reductase, putative 0.0037 0.0693 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0093 0.5335 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0092 0.519 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0093 0.5335 1
Echinococcus granulosus jumonji domain containing protein 0.004 0.0912 0.0912
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0084 0.4566 0.8342
Echinococcus granulosus thioredoxin glutathione reductase 0.0037 0.0733 0.0733
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.015 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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) 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
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.