Detailed information for compound 1376939

Basic information

Technical information
  • TDR Targets ID: 1376939
  • Name: ethyl 4-[[2-[[5-[(Z)-2-cyano-3-(2-methoxyethy lamino)-3-oxoprop-1-enyl]furan-2-yl]methylami no]-2-oxoacetyl]amino]benzoate
  • MW: 468.459 | Formula: C23H24N4O7
  • H donors: 3 H acceptors: 5 LogP: 1.14 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNC(=O)/C(=C\c1ccc(o1)CNC(=O)C(=O)Nc1ccc(cc1)C(=O)OCC)/C#N
  • InChi: 1S/C23H24N4O7/c1-3-33-23(31)15-4-6-17(7-5-15)27-22(30)21(29)26-14-19-9-8-18(34-19)12-16(13-24)20(28)25-10-11-32-2/h4-9,12H,3,10-11,14H2,1-2H3,(H,25,28)(H,26,29)(H,27,30)/b16-12-
  • InChiKey: PEQXCWNKLGUSNT-VBKFSLOCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-[[2-[[5-[(Z)-2-cyano-3-(2-methoxyethylamino)-3-oxo-prop-1-enyl]-2-furyl]methylamino]-2-oxo-acetyl]amino]benzoate
  • 4-[[2-[[5-[(Z)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-furyl]methylamino]-1,2-dioxoethyl]amino]benzoic acid ethyl ester
  • 4-[[2-[[5-[(Z)-2-cyano-3-keto-3-(2-methoxyethylamino)prop-1-enyl]-2-furyl]methylamino]-2-keto-acetyl]amino]benzoic acid ethyl ester
  • ethyl 4-[[2-[[5-[(Z)-2-cyano-3-(2-methoxyethylamino)-3-oxo-prop-1-enyl]furan-2-yl]methylamino]-2-oxo-ethanoyl]amino]benzoate
  • BAS 02899059
  • MLS000687667
  • SMR000283442

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
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
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.6609 1 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0143 0.0089 0.0148
Loa Loa (eye worm) hypothetical protein 0.039 0.0467 0.0777
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0143 0.0089 0.0148
Brugia malayi Immunoglobulin I-set domain containing protein 0.0246 0.0247 0.0411
Trypanosoma brucei Peptide deformylase 2 0.2522 0.3735 0.5
Schistosoma mansoni vesicular amine transporter 0.0246 0.0247 0.1495
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0143 0.0089 0.0148
Brugia malayi Prion-like- 0.0143 0.0089 0.0148
Schistosoma mansoni nephrin 0.0309 0.0344 0.2408
Echinococcus granulosus defective proboscis extension response 0.0246 0.0247 0.2154
Loa Loa (eye worm) hypothetical protein 0.0246 0.0247 0.0411
Echinococcus multilocularis neuroglian 0.0143 0.0089 0.0775
Brugia malayi hypothetical protein 0.0246 0.0247 0.0411
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.1147 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0143 0.0089 0.0775
Echinococcus granulosus hemicentin 1 0.0143 0.0089 0.0775
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0246 0.0247 0.1495
Echinococcus granulosus tyrosine protein kinase otk 0.0143 0.0089 0.0775
Loa Loa (eye worm) hypothetical protein 0.0327 0.037 0.0616
Brugia malayi Immunoglobulin I-set domain containing protein 0.4006 0.6009 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0143 0.0089 0.0148
Brugia malayi Matrixin family protein 0.011 0.0037 0.0062
Brugia malayi Immunoglobulin I-set domain containing protein 0.0143 0.0089 0.0148
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.2522 0.3735 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0143 0.0089 0.0148
Treponema pallidum polypeptide deformylase (def) 0.6609 1 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0307 0.2677
Loa Loa (eye worm) hypothetical protein 0.0246 0.0247 0.0411
Echinococcus granulosus roundabout 2 0.0143 0.0089 0.0775
Brugia malayi hypothetical protein 0.0286 0.0307 0.0511
Echinococcus multilocularis hemicentin 1 0.0143 0.0089 0.0775
Echinococcus granulosus peroxidasin 0.0143 0.0089 0.0775
Brugia malayi Immunoglobulin I-set domain containing protein 0.0143 0.0089 0.0148
Echinococcus granulosus neuroglian 0.0309 0.0344 0.2996
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0143 0.0089 0.0775
Onchocerca volvulus Basement membrane proteoglycan homolog 0.0143 0.0089 0.0117
Loa Loa (eye worm) matrixin family protein 0.0101 0.0023 0.0039
Loa Loa (eye worm) hypothetical protein 0.0143 0.0089 0.0148
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0246 0.0247 0.2154
Echinococcus multilocularis roundabout 2 0.039 0.0467 0.407
Brugia malayi Immunoglobulin I-set domain containing protein 0.0143 0.0089 0.0148
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.0307 0.2677
Toxoplasma gondii hypothetical protein 0.6609 1 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.6609 1 0.5
Echinococcus multilocularis hemicentin 1 0.0143 0.0089 0.0775
Plasmodium vivax peptide deformylase, putative 0.6609 1 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.6609 1 0.5
Schistosoma mansoni tyrosine kinase 0.0166 0.0123 0.0325
Echinococcus multilocularis peroxidasin 0.0143 0.0089 0.0775
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.2522 0.3735 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.4006 0.6009 1
Echinococcus granulosus neuroglian 0.0143 0.0089 0.0775
Loa Loa (eye worm) hypothetical protein 0.0246 0.0247 0.0411
Schistosoma mansoni cell adhesion molecule 0.0327 0.037 0.266
Trypanosoma cruzi Peptide deformylase 2, putative 0.2522 0.3735 0.5
Echinococcus granulosus twitchin 0.0309 0.0344 0.2996
Echinococcus granulosus contactin 0.0143 0.0089 0.0775
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0143 0.0089 0.0775
Brugia malayi Immunoglobulin I-set domain containing protein 0.0143 0.0089 0.0148
Loa Loa (eye worm) hypothetical protein 0.039 0.0467 0.0777
Trypanosoma brucei Polypeptide deformylase 1 0.2522 0.3735 0.5
Loa Loa (eye worm) hypothetical protein 0.0143 0.0089 0.0148
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0143 0.0089 0.0775
Onchocerca volvulus 0.3656 0.5474 0.9766
Brugia malayi Immunoglobulin I-set domain containing protein 0.0143 0.0089 0.0148
Brugia malayi Immunoglobulin I-set domain containing protein 0.0143 0.0089 0.0148
Echinococcus granulosus roundabout 2 0.0143 0.0089 0.0775
Loa Loa (eye worm) hypothetical protein 0.0286 0.0307 0.0511
Loa Loa (eye worm) hypothetical protein 0.0143 0.0089 0.0148
Brugia malayi Immunoglobulin I-set domain containing protein 0.0143 0.0089 0.0148
Echinococcus multilocularis neuroglian 0.0309 0.0344 0.2996
Loa Loa (eye worm) hypothetical protein 0.0246 0.0247 0.0411
Echinococcus multilocularis roundabout 2 0.0143 0.0089 0.0775
Loa Loa (eye worm) hypothetical protein 0.0143 0.0089 0.0148
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0165 0.0122 0.1063
Loa Loa (eye worm) hypothetical protein 0.0143 0.0089 0.0148
Echinococcus multilocularis lachesin 0.0143 0.0089 0.0775
Trypanosoma cruzi Peptide deformylase 2, putative 0.2522 0.3735 0.5
Brugia malayi Fibronectin type III domain containing protein 0.0246 0.0247 0.0411
Loa Loa (eye worm) matrixin family protein 0.011 0.0037 0.0062
Loa Loa (eye worm) hypothetical protein 0.0246 0.0247 0.0411
Onchocerca volvulus Tyrosine kinase homolog 0.3742 0.5605 1
Echinococcus granulosus roundabout 2 0.039 0.0467 0.407
Echinococcus multilocularis roundabout 2 0.0143 0.0089 0.0775
Echinococcus granulosus Immunoglobulin 0.0246 0.0247 0.2154
Plasmodium falciparum peptide deformylase 0.6609 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0143 0.0089 0.0148
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.1147 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0327 0.037 0.3229
Echinococcus granulosus lachesin 0.0143 0.0089 0.0775
Loa Loa (eye worm) hypothetical protein 0.0246 0.0247 0.0411
Echinococcus granulosus microtubule associated protein 2 0.0833 0.1147 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0246 0.0247 0.1495
Brugia malayi Immunoglobulin I-set domain containing protein 0.0143 0.0089 0.0148
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0143 0.0089 0.0775
Echinococcus multilocularis Immunoglobulin 0.0246 0.0247 0.2154
Mycobacterium ulcerans peptide deformylase 0.6609 1 0.5
Brugia malayi Peroxidasin 0.0143 0.0089 0.0148
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0143 0.0089 0.0775
Leishmania major polypeptide deformylase-like protein, putative 0.2522 0.3735 0.5
Echinococcus multilocularis Immunoglobulin 0.0246 0.0247 0.2154
Loa Loa (eye worm) hypothetical protein 0.0143 0.0089 0.0148
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0165 0.0122 0.1063
Loa Loa (eye worm) hypothetical protein 0.0143 0.0089 0.0148
Echinococcus multilocularis tyrosine protein kinase otk 0.0143 0.0089 0.0775

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1995 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 32.6294 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 39.8107 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) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.

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