Detailed information for compound 265153

Basic information

Technical information
  • TDR Targets ID: 265153
  • Name: (E)-4-[2-(4-chlorophenyl)ethylamino]-4-oxobut -2-enoic acid
  • MW: 253.682 | Formula: C12H12ClNO3
  • H donors: 2 H acceptors: 3 LogP: 1.89 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(/C=C/C(=O)O)NCCc1ccc(cc1)Cl
  • InChi: 1S/C12H12ClNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)/b6-5+
  • InChiKey: ASNQTQOSQYVBIA-AATRIKPKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-4-[2-(4-chlorophenyl)ethylamino]-4-oxo-but-2-enoic acid
  • (E)-4-[2-(4-chlorophenyl)ethylamino]-4-oxo-2-butenoic acid
  • (E)-4-[2-(4-chlorophenyl)ethylamino]-4-keto-but-2-enoic acid
  • 4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid
  • 4-[2-(4-chlorophenyl)ethylamino]-4-oxo-but-2-enoic acid
  • 4-[2-(4-chlorophenyl)ethylamino]-4-keto-but-2-enoic acid
  • 4-[(4-chlorophenethyl)amino]-4-oxobut-2-enoic acid
  • MLS000850798
  • SMR000456815

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0033 0.5 0.5
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0033 0.5 0.5
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0033 0.5 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0033 0.5 0.5
Toxoplasma gondii Erv1 / Alr family protein 0.0033 0.5 0.5
Leishmania major hypothetical protein, conserved 0.0033 0.5 0.5
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0033 0.5 0.5
Loa Loa (eye worm) hepatopoietin HPO2 0.0033 0.5 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0033 0.5 0.5
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0033 0.5 0.5
Toxoplasma gondii Erv1 / Alr family protein 0.0033 0.5 0.5
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0033 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 51.714 uM PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) = 0.000112 M Inhibition of pig kidney aldose reductase (ALR2) ChEMBL. 14667216
IC50 (binding) = 0.000112 M Inhibition of pig kidney aldose reductase (ALR2) ChEMBL. 14667216
IC50 (functional) > 29.91 uM PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.5012 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 2.6169 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) 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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.

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