Detailed information for compound 1350006

Basic information

Technical information
  • TDR Targets ID: 1350006
  • Name: [3-(4-cyanophenyl)-7-methyl-6,8-dioxoisochrom en-7-yl] 6-chloropyridine-3-carboxylate
  • MW: 432.813 | Formula: C23H13ClN2O5
  • H donors: 0 H acceptors: 5 LogP: 3.24 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)C1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)c1ccc(nc1)Cl
  • InChi: 1S/C23H13ClN2O5/c1-23(31-22(29)15-6-7-20(24)26-11-15)19(27)9-16-8-18(30-12-17(16)21(23)28)14-4-2-13(10-25)3-5-14/h2-9,11-12H,1H3
  • InChiKey: ONCLLWHCLSDXTM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-(4-cyanophenyl)-7-methyl-6,8-dioxo-isochromen-7-yl] 6-chloropyridine-3-carboxylate
  • 6-chloro-3-pyridinecarboxylic acid [3-(4-cyanophenyl)-7-methyl-6,8-dioxo-7-isochromenyl] ester
  • 6-chloronicotinic acid [3-(4-cyanophenyl)-6,8-diketo-7-methyl-isochromen-7-yl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau 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
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
Entamoeba histolytica protein kinase, putative 0.0107 0.012 0.0389
Echinococcus granulosus protein kinase shaggy 0.0107 0.012 0.0137
Loa Loa (eye worm) CDC7 protein kinase 0.0125 0.0337 0.0337
Plasmodium falciparum glycogen synthase kinase 3 0.0107 0.012 0.2833
Leishmania major protein kinase, putative 0.0132 0.0423 1
Schistosoma mansoni serine/threonine protein kinase 0.0355 0.308 0.3507
Plasmodium falciparum protein serine/threonine kinase-1 0.0132 0.0423 1
Schistosoma mansoni protein kinase 0.0132 0.0417 0.0475
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0132 0.0423 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0107 0.012 0.0137
Trichomonas vaginalis CMGC family protein kinase 0.0107 0.012 0.2833
Loa Loa (eye worm) hypothetical protein 0.0174 0.092 0.092
Plasmodium vivax serine/threonine kinase-1, putative 0.0132 0.0423 1
Schistosoma mansoni protein kinase 0.0183 0.103 0.1173
Echinococcus multilocularis protein kinase shaggy 0.0107 0.012 0.0137
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0355 0.308 0.3507
Giardia lamblia Kinase, CMGC GSK 0.0107 0.012 0.2833
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0132 0.0417 0.0417
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0335 0.284 0.3234
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0107 0.012 0.2833
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0335 0.284 0.284
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0132 0.0423 1
Giardia lamblia Kinase, CMGC CLK 0.0132 0.0423 1
Trichomonas vaginalis CMGC family protein kinase 0.0132 0.0423 1
Brugia malayi Protein kinase domain containing protein 0.0125 0.0337 0.0337
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0107 0.012 0.0137
Brugia malayi Homeodomain interacting protein kinase protein 1 0.0355 0.308 0.308
Echinococcus granulosus hypothetical protein 0.0123 0.0313 0.0356
Echinococcus granulosus protein kinase 0.0132 0.0417 0.0475
Echinococcus granulosus CDC7 cell division cycle 7 0.0125 0.0337 0.0384
Brugia malayi Protein kinase domain containing protein 0.0132 0.0423 0.0423
Trichomonas vaginalis CMGC family protein kinase 0.0125 0.0337 0.797
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0132 0.0423 1
Entamoeba histolytica protein kinase domain containing protein 0.0107 0.012 0.0389
Brugia malayi intracellular kinase 0.0107 0.012 0.012
Echinococcus multilocularis 0.0123 0.0313 0.0356
Echinococcus multilocularis rho associated protein kinase 0.0307 0.2507 0.2854
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0107 0.012 0.012
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0355 0.308 0.3507
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0335 0.284 0.284
Echinococcus granulosus dual specificity protein kinase clk2 0.0132 0.0423 0.0482
Schistosoma mansoni serine/threonine protein kinase 0.0132 0.0423 0.0482
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0132 0.0423 1
Onchocerca volvulus 0.0125 0.0337 0.0799
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0335 0.284 0.3234
Schistosoma mansoni serine/threonine protein kinase 0.0307 0.2507 0.2854
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0355 0.308 0.308
Echinococcus granulosus microtubule associated protein 2 0.0833 0.8781 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.8781 1
Schistosoma mansoni serine/threonine protein kinase 0.0518 0.5025 0.5722
Echinococcus multilocularis CDC7 cell division cycle 7 0.0125 0.0337 0.0384
Echinococcus multilocularis 0.0132 0.0417 0.0475
Leishmania major protein kinase, putative 0.0132 0.0423 1
Onchocerca volvulus 0.0298 0.2396 0.8368
Entamoeba histolytica protein kinase domain containing protein 0.0355 0.308 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0335 0.284 1
Schistosoma mansoni serine/threonine protein kinase 0.0335 0.284 0.3234
Echinococcus multilocularis dual specificity protein kinase clk2 0.0132 0.0423 0.0482
Echinococcus granulosus rho-associated protein kinase 1 0.0307 0.2507 0.2854
Giardia lamblia Kinase, CDC7 0.0125 0.0337 0.797
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0107 0.012 0.012
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0936 1 1
Giardia lamblia Kinase, CMGC GSK 0.0107 0.012 0.2833
Trichomonas vaginalis CMGC family protein kinase 0.0125 0.0337 0.797
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.8781 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0518 0.5025 0.5025
Onchocerca volvulus 0.0307 0.2507 0.8775
Trichomonas vaginalis CMGC family protein kinase 0.0125 0.0337 0.797
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0107 0.012 0.0137
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0174 0.092 0.1047
Trichomonas vaginalis CMGC family protein kinase 0.0107 0.012 0.2833
Brugia malayi probable protein kinase 0.0183 0.103 0.103
Schistosoma mansoni serine/threonine protein kinase 0.0125 0.0337 0.0384
Plasmodium vivax glycogen synthase kinase 3, putative 0.0107 0.012 0.2833
Brugia malayi Protein kinase domain containing protein 0.0518 0.5025 0.5025
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0132 0.0423 0.0423
Loa Loa (eye worm) hypothetical protein 0.0123 0.0313 0.0313
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0132 0.0423 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0107 0.012 0.2833
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0132 0.0423 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0335 0.284 0.284
Onchocerca volvulus 0.0125 0.0337 0.0799
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0132 0.0423 1
Trypanosoma brucei protein kinase, putative 0.0107 0.012 0.2833
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0107 0.012 0.2833
Entamoeba histolytica protein kinase domain containing protein 0.0107 0.012 0.0389
Schistosoma mansoni serine/threonine protein kinase 0.0132 0.0423 0.0482
Brugia malayi Protein kinase domain containing protein 0.0335 0.284 0.284

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.3548 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) = 12.5893 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 25.1189 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) = 25.1189 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) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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