Detailed information for compound 1353583

Basic information

Technical information
  • TDR Targets ID: 1353583
  • Name: 4-[[4-(3-cyclopropyl-3-oxoprop-1-enyl)phenyl] amino]-4-oxobutanoic acid
  • MW: 287.31 | Formula: C16H17NO4
  • H donors: 2 H acceptors: 4 LogP: 1.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)/C=C/C(=O)C1CC1)CCC(=O)O
  • InChi: 1S/C16H17NO4/c18-14(12-4-5-12)8-3-11-1-6-13(7-2-11)17-15(19)9-10-16(20)21/h1-3,6-8,12H,4-5,9-10H2,(H,17,19)(H,20,21)/b8-3+
  • InChiKey: LRTRRTIZVNFMKC-FPYGCLRLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[4-[(E)-3-cyclopropyl-3-oxoprop-1-enyl]phenyl]amino]-4-oxobutanoic acid
  • 4-[[4-(3-cyclopropyl-3-oxo-prop-1-enyl)phenyl]amino]-4-oxo-butanoic acid
  • 4-[[4-[(E)-3-cyclopropyl-3-oxo-prop-1-enyl]phenyl]amino]-4-oxo-butanoic acid
  • 4-[[4-(3-cyclopropyl-3-keto-prop-1-enyl)phenyl]amino]-4-keto-butyric acid
  • 4-[[4-[(E)-3-cyclopropyl-3-keto-prop-1-enyl]phenyl]amino]-4-keto-butyric acid
  • SMR000273120
  • BAS 01058003
  • N-[4-(3-Cyclopropyl-3-oxo-propenyl)-phenyl]-succinamic acid
  • MLS000713639

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
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
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0141 0.2773 0.5
Onchocerca volvulus 0.0125 0.2454 0.5615
Loa Loa (eye worm) hypothetical protein 0.0107 0.2094 0.4774
Onchocerca volvulus Matrilysin homolog 0.0195 0.3896 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0107 0.2094 0.4778
Schistosoma mansoni cpg binding protein 0.0037 0.0648 0.0648
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0195 0.3896 1
Onchocerca volvulus 0.0088 0.1701 0.3324
Toxoplasma gondii hypothetical protein 0.0368 0.7431 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0608 0.1184
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1403 0.1403
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.0608 0.119
Schistosoma mansoni cpg binding protein 0.0035 0.0608 0.0608
Trypanosoma brucei Peptide deformylase 2 0.0141 0.2773 0.5
Loa Loa (eye worm) hypothetical protein 0.0088 0.1701 0.3825
Schistosoma mansoni hypothetical protein 0.0494 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Loa Loa (eye worm) matrix metalloproteinase 0.0088 0.1701 0.3825
Trypanosoma brucei Polypeptide deformylase 1 0.0141 0.2773 0.5
Chlamydia trachomatis peptide deformylase 0.0368 0.7431 0.5
Brugia malayi Hemopexin family protein 0.0125 0.2454 0.5648
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Trypanosoma cruzi Peptide deformylase 2, putative 0.0141 0.2773 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0368 0.7431 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0074 0.0074
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.032 0.6452 0.6425
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.032 0.6452 0.6425
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Loa Loa (eye worm) hypothetical protein 0.0088 0.1701 0.3825
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0141 0.2773 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0368 0.7431 0.5
Loa Loa (eye worm) hypothetical protein 0.0088 0.1701 0.3825
Brugia malayi Matrixin family protein 0.0213 0.4256 1
Mycobacterium ulcerans peptide deformylase 0.0368 0.7431 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Plasmodium vivax peptide deformylase, putative 0.0368 0.7431 0.5
Onchocerca volvulus Matrilysin homolog 0.0088 0.1701 0.3324
Brugia malayi Matrixin family protein 0.0088 0.1701 0.3829
Echinococcus granulosus cpg binding protein 0.0037 0.0648 0.0578
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Brugia malayi Matrixin family protein 0.0088 0.1701 0.3829
Leishmania major polypeptide deformylase-like protein, putative 0.0141 0.2773 0.5
Brugia malayi Matrixin family protein 0.0088 0.1701 0.3829
Trichomonas vaginalis helicase, putative 0.0008 0.0059 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0141 0.2773 0.5
Plasmodium falciparum peptide deformylase 0.0368 0.7431 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Treponema pallidum polypeptide deformylase (def) 0.0368 0.7431 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0368 0.7431 1
Loa Loa (eye worm) matrixin family protein 0.0213 0.4256 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.0648 0.0648
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Loa Loa (eye worm) matrixin family protein 0.0195 0.3896 0.9129
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0088 0.1701 0.1701
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0059 0.5
Schistosoma mansoni hypothetical protein 0.0125 0.2454 0.2454
Echinococcus multilocularis cpg binding protein 0.0037 0.0648 0.0578
Brugia malayi Matrixin family protein 0.0088 0.1701 0.3829
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0059 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3696 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) 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

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.