Detailed information for compound 28940

Basic information

Technical information
  • TDR Targets ID: 28940
  • Name: methyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydr oxy-2-oxobut-3-enoate
  • MW: 254.666 | Formula: C12H11ClO4
  • H donors: 1 H acceptors: 3 LogP: 3.06 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(=O)/C=C(/c1ccc(c(c1)C)Cl)\O
  • InChi: 1S/C12H11ClO4/c1-7-5-8(3-4-9(7)13)10(14)6-11(15)12(16)17-2/h3-6,14H,1-2H3/b10-6-
  • InChiKey: SWCPGOROHFKDSO-POHAHGRESA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (Z)-4-(4-chloro-3-methyl-phenyl)-4-hydroxy-2-oxo-but-3-enoate
  • (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxo-3-butenoic acid methyl ester
  • (Z)-4-(4-chloro-3-methyl-phenyl)-4-hydroxy-2-keto-but-3-enoic acid methyl ester
  • (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Kynurenine 3-monooxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans potential monooxygenase similar to S. cerevisiae BNA4 (YBL098W) kynurenine 3-monooxygenase, biosynthesis of Nicotinic Acid Get druggable targets OG5_129812 All targets in OG5_129812
Candida albicans potential monooxygenase similar to S. cerevisiae BNA4 (YBL098W) kynurenine 3-monooxygenase, biosynthesis of Nicotinic Acid Get druggable targets OG5_129812 All targets in OG5_129812
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 cAMP-dependent protein kinase catalytic subunit 1 0.0121 0.2742 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.0208 0.623 1
Loa Loa (eye worm) AGC/PKA protein kinase 0.0121 0.2742 0.2742
Schistosoma mansoni atypical protein kinase C 0.0089 0.1455 0.1455
Toxoplasma gondii AGC kinase 0.0121 0.2742 1
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative 0.0121 0.2742 0.5
Loa Loa (eye worm) hypothetical protein 0.0155 0.4123 0.4123
Loa Loa (eye worm) hypothetical protein 0.0121 0.2742 0.2742
Toxoplasma gondii AGC kinase 0.0121 0.2742 1
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0121 0.2742 0.2742
Echinococcus granulosus enhancer of mRNA decapping protein 4 0.0118 0.2643 0.2643
Echinococcus granulosus protein kinase c iota type 0.0089 0.1455 0.1455
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0121 0.2742 0.2742
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0119 0.2668 0.2668
Trichomonas vaginalis AGC family protein kinase 0.0121 0.2742 1
Schistosoma mansoni serine/threonine protein kinase 0.0215 0.6538 0.6538
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0121 0.2742 0.2742
Echinococcus multilocularis enhancer of mRNA decapping protein 4 0.0118 0.2643 0.2643
Giardia lamblia Kinase, AGC PKA 0.0121 0.2742 0.5
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0121 0.2742 0.2742
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 2 0.0121 0.2742 1
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 1 0.0121 0.2742 1
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0121 0.2742 0.2742
Brugia malayi cAMP-dependent protein kinase catalytic subunit, putative 0.0121 0.2742 0.2742
Schistosoma mansoni serine/threonine protein kinase 0.0215 0.6538 0.6538
Plasmodium falciparum cAMP-dependent protein kinase catalytic subunit 0.0121 0.2742 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0121 0.2742 0.2742
Loa Loa (eye worm) hypothetical protein 0.0119 0.2668 0.2668
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0301 1 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0215 0.6538 0.6538
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0121 0.2742 0.2742
Trypanosoma brucei protein kinase A catalytic subunit, putative 0.0121 0.2742 1
Echinococcus granulosus protein kinase c epsilon type 0.0301 1 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0258 0.8243 0.8243
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0129 0.307 0.307
Schistosoma mansoni serine/threonine protein kinase 0.0121 0.2742 0.2742
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0121 0.2742 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0301 1 1
Leishmania major protein kinase A catalytic subunit isoform 2 0.0121 0.2742 0.5
Echinococcus multilocularis serine threonine protein kinase 0.0179 0.5083 0.5083
Echinococcus granulosus RNA directed DNA polymerase 0.0119 0.2668 0.2668
Echinococcus granulosus serine:threonine protein kinase N2 0.0208 0.623 0.623
Echinococcus multilocularis protein kinase c iota type 0.0089 0.1455 0.1455
Brugia malayi Protein kinase c protein 2 0.0165 0.4525 0.4525
Echinococcus granulosus protein kinase C gamma type 0.0179 0.5083 0.5083
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0121 0.2742 0.2742
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0121 0.2742 0.5
Echinococcus multilocularis protein kinase c epsilon type 0.0301 1 1
Echinococcus multilocularis RNA directed DNA polymerase 0.0119 0.2668 0.2668
Leishmania major protein kinase A catalytic subunit 0.0121 0.2742 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.0121 0.2742 0.4402
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 2 0.0121 0.2742 0.5
Echinococcus granulosus Protein kinase C brain isozyme 0.0215 0.6538 0.6538
Loa Loa (eye worm) AGC/PKA protein kinase 0.0121 0.2742 0.2742
Toxoplasma gondii protein kinase, cAMP-dependent, catalytic chain 0.0121 0.2742 1
Schistosoma mansoni serine/threonine protein kinase 0.0121 0.2742 0.2742
Leishmania major protein kinase A catalytic subunit isoform 1 0.0121 0.2742 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.0121 0.2742 0.4402

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.9 uM Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver ChEMBL. 10633043
IC50 (binding) = 4.9 uM Inhibition of Kynurenine-3-hydroxylase enzyme isolated from the rat liver ChEMBL. 10633043

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

1 literature reference was collected for this gene.

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