Detailed information for compound 1887454

Basic information

Technical information
  • TDR Targets ID: 1887454
  • Name: [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazi nylidene)methyl]phenyl] furan-2-carboxylate
  • MW: 365.34 | Formula: C19H15N3O5
  • H donors: 1 H acceptors: 3 LogP: 2.54 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccco1
  • InChi: 1S/C19H15N3O5/c1-25-17-10-13(11-21-22-18(23)14-4-2-8-20-12-14)6-7-15(17)27-19(24)16-5-3-9-26-16/h2-12H,1H3,(H,22,23)/b21-11+
  • InChiKey: HDVJJSVOZUJWOG-SRZZPIQSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
  • [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazono)methyl]phenyl] furan-2-carboxylate
  • [2-methoxy-4-[(pyridine-3-carbonylhydrazono)methyl]phenyl] furan-2-carboxylate
  • 2-furancarboxylic acid [2-methoxy-4-[[[oxo-(3-pyridyl)methyl]hydrazono]methyl]phenyl] ester
  • 2-furancarboxylic acid [2-methoxy-4-[(E)-[[oxo-(3-pyridyl)methyl]hydrazono]methyl]phenyl] ester
  • furan-2-carboxylic acid [2-methoxy-4-[(pyridine-3-carbonylhydrazono)methyl]phenyl] ester
  • furan-2-carboxylic acid [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazono)methyl]phenyl] ester
  • [2-methoxy-4-[(pyridin-3-ylcarbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
  • [2-methoxy-4-[(E)-(pyridin-3-ylcarbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
  • 2-methoxy-4-[2-(3-pyridinylcarbonyl)carbonohydrazonoyl]phenyl 2-furoate
  • MLS000578170
  • SMR000186380
  • A0579/0026711

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
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
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0013 0.1241 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.4393 0.4331
Loa Loa (eye worm) cytochrome P450 0.0013 0.1241 0.0886
Echinococcus granulosus cpg binding protein 0.0037 0.4678 1
Mycobacterium leprae putative cytochrome p450 0.0013 0.1241 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4393 0.9533
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0013 0.1241 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0013 0.1241 0.15
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0013 0.1241 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Mycobacterium leprae Conserved hypothetical protein 0.0013 0.1241 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.2767 0.5071
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0939 0.0754
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0013 0.1241 0.5
Trichomonas vaginalis helicase, putative 0.0008 0.0525 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8867 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0013 0.1241 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0013 0.1241 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0013 0.1241 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Loa Loa (eye worm) CYP4Cod1 0.0023 0.2767 0.5071
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0013 0.1241 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0013 0.1241 0.5
Schistosoma mansoni hypothetical protein 0.0013 0.1241 0.1144
Trypanosoma brucei cytochrome P450, putative 0.0023 0.2767 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.2767 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0013 0.1241 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0013 0.1241 0.5
Brugia malayi Cytochrome P450 family protein 0.0036 0.4563 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0634 0.0531
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0939 0.0754
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Schistosoma mansoni cpg binding protein 0.0037 0.4678 0.4619
Brugia malayi Cytochrome P450 family protein 0.0023 0.2767 0.5069
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.4563 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.2767 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.4393 0.9533
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0013 0.1241 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0013 0.1241 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0013 0.1241 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Echinococcus multilocularis cpg binding protein 0.0037 0.4678 1
Onchocerca volvulus 0.0035 0.4393 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0013 0.1241 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Brugia malayi Cytochrome P450 family protein 0.0023 0.2767 0.5069
Leishmania major cytochrome p450-like protein 0.0023 0.2767 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0013 0.1241 0.5
Brugia malayi Cytochrome P450 family protein 0.0013 0.1241 0.0882
Echinococcus multilocularis 0.0013 0.1241 0.15
Brugia malayi cytochrome P450 0.0013 0.1241 0.0882
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0939 0.0059
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0013 0.1241 0.5
Schistosoma mansoni cytochrome P450 0.0013 0.1241 0.1144
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0013 0.1241 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0013 0.1241 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.2767 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0013 0.1241 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.4678 0.4619
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.2767 0.5071

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 8.912509381 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 12.58925412 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 14.12537545 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 28.18382931 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 7.9433 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) 18.526 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: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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.

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