Detailed information for compound 1859015

Basic information

Technical information
  • TDR Targets ID: 1859015
  • Name: N-[1-(4-methoxyphenyl)-3-oxo-3-(2-(pyridin-4- ylmethylidene)hydrazinyl)prop-1-en-2-yl]benza mide
  • MW: 400.43 | Formula: C23H20N4O3
  • H donors: 2 H acceptors: 3 LogP: 3.2 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/C=C(\C(=O)N/N=C/c1ccncc1)/NC(=O)c1ccccc1
  • InChi: 1S/C23H20N4O3/c1-30-20-9-7-17(8-10-20)15-21(26-22(28)19-5-3-2-4-6-19)23(29)27-25-16-18-11-13-24-14-12-18/h2-16H,1H3,(H,26,28)(H,27,29)/b21-15+,25-16+
  • InChiKey: JOBNPYGSYSOBAN-UPXQHGRYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-(2-(pyridin-4-ylmethylidene)hydrazinyl)prop-1-en-2-yl]benzamide
  • N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-((2E)-2-(pyridin-4-ylmethylidene)hydrazinyl)prop-1-en-2-yl]benzamide
  • N-[2-(4-methoxyphenyl)-1-[(4-pyridylmethyleneamino)carbamoyl]vinyl]benzamide
  • N-[(E)-2-(4-methoxyphenyl)-1-[(4-pyridylmethyleneamino)carbamoyl]vinyl]benzamide
  • N-[(E)-2-(4-methoxyphenyl)-1-[oxo-((N'E)-N'-(4-pyridylmethylene)hydrazino)methyl]vinyl]benzamide
  • N-[2-(4-methoxyphenyl)-1-[oxo-(N'-(4-pyridylmethylene)hydrazino)methyl]vinyl]benzamide
  • N-[(E)-2-(4-methoxyphenyl)-1-[oxo-(N'-(4-pyridylmethylene)hydrazino)methyl]vinyl]benzamide
  • CBMicro_026600
  • MLS000584387
  • N-((E)-2-(4-methoxyphenyl)-1-{[(2E)-2-(pyridin-4-ylmethylene)hydrazino]carbonyl}vinyl)benzamide
  • SMR000203550

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0013 0 0.5
Schistosoma mansoni hypothetical protein 0.0152 0.9194 0.9194
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0013 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0699 1
Mycobacterium leprae Conserved hypothetical protein 0.0013 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0023 0.0699 0.2296
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0699 0.2296
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0013 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0013 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0013 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.3044 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0013 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0013 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0699 0.2296
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0013 0 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.9194 0.9194
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0013 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0059 0.3044 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0699 1
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0013 0 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.9194 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0013 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0699 0.2296
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0013 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0023 0.0699 0.2296
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0013 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0013 0 0.5
Leishmania major cytochrome p450-like protein 0.0023 0.0699 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0699 1
Mycobacterium leprae putative cytochrome p450 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0013 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0699 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.6169 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) = 5.6234 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 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) = 22.3872 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 (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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

No literature references available for this target.

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