Detailed information for compound 457422

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.892 | Formula: C23H23ClN2O6
  • H donors: 0 H acceptors: 3 LogP: 4.33 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(CC(=O)OCN(C(=O)OC)C)c(n2C(=O)c1ccc(cc1)Cl)C
  • InChi: 1S/C23H23ClN2O6/c1-14-18(12-21(27)32-13-25(2)23(29)31-4)19-11-17(30-3)9-10-20(19)26(14)22(28)15-5-7-16(24)8-6-15/h5-11H,12-13H2,1-4H3
  • InChiKey: FOXBKWRHATXJNG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 brucei histone deacetylase 2 0.0036 0.1213 0.166
Echinococcus granulosus histone deacetylase 0.0036 0.1213 0.166
Schistosoma mansoni histone deacetylase 0.0127 0.7306 0.7306
Trypanosoma cruzi histone deacetylase, putative 0.0036 0.1213 0.166
Brugia malayi nuclear hormone receptor 0.0032 0.095 0.13
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.018 0.0247
Trichomonas vaginalis histone deacetylase, putative 0.0127 0.7306 1
Echinococcus multilocularis FTZ F1 alpha 0.0032 0.095 0.13
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0075 0.3863 0.3863
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0119 0.6806 0.8837
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0018 0 0.5
Plasmodium falciparum thioredoxin reductase 0.0052 0.2299 0.3146
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0032 0.095 0.13
Echinococcus multilocularis histone deacetylase 1 0.0127 0.7306 1
Leishmania major trypanothione reductase 0.0052 0.2299 0.3146
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0032 0.095 0.13
Plasmodium vivax histone deacetylase 1, putative 0.0127 0.7306 1
Plasmodium falciparum histone deacetylase 1 0.0127 0.7306 1
Entamoeba histolytica hypothetical protein 0.0075 0.3825 0.5115
Brugia malayi ecdysteroid receptor 0.0032 0.095 0.13
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0113 0.6401 0.8762
Leishmania major histone deacetylase, putative 0.0036 0.1213 0.166
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.018 0.0247
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0032 0.095 0.13
Plasmodium vivax thioredoxin reductase, putative 0.0052 0.2299 0.3146
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0113 0.6401 0.6401
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0032 0.095 0.108
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.018 0.0247
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0032 0.095 0.13
Loa Loa (eye worm) histone deacetylase 3 0.0127 0.7306 1
Echinococcus granulosus histone deacetylase 7 0.0036 0.1213 0.166
Brugia malayi Nuclear hormone receptor-like 1 0.0032 0.095 0.13
Brugia malayi nuclear receptor NHR-88 0.0032 0.095 0.13
Trypanosoma cruzi histone deacetylase 1, putative 0.0127 0.7306 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0032 0.095 0.095
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.018 0.0247
Loa Loa (eye worm) histone deacetylase 11 0.0036 0.1213 0.1449
Toxoplasma gondii thioredoxin reductase 0.0052 0.2299 0.3146
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0075 0.3825 0.5235
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0127 0.7306 1
Leishmania major histone deacetylase, putative 0.0127 0.7306 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.3863 0.5168
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0132 0.7701 1
Schistosoma mansoni ap endonuclease 0.0021 0.018 0.018
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0032 0.095 0.13
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0113 0.6401 0.8762
Echinococcus multilocularis histone deacetylase 8 0.0036 0.1213 0.166
Schistosoma mansoni ap endonuclease 0.0021 0.018 0.018
Schistosoma mansoni nuclear hormone receptor 0.0032 0.095 0.095
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0119 0.6806 0.8837
Echinococcus multilocularis thyroid hormone receptor alpha 0.0032 0.095 0.13
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0032 0.095 0.13
Trypanosoma brucei trypanothione reductase 0.0052 0.2299 0.3146
Echinococcus multilocularis histone deacetylase 6 0.0036 0.1213 0.166
Brugia malayi histone deacetylase 1 (HD1) 0.0127 0.7306 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0032 0.095 0.108
Schistosoma mansoni histone deacetylase 4 5 0.0036 0.1213 0.1213
Echinococcus granulosus histone deacetylase 8 0.0036 0.1213 0.166
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0075 0.3863 0.5287
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.018 0.0234
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0032 0.095 0.095
Entamoeba histolytica hypothetical protein 0.0075 0.3825 0.5115
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0032 0.095 0.095
Plasmodium vivax histone deacetylase, putative 0.0036 0.1213 0.166
Schistosoma mansoni histone deacetylase 4 5 0.0036 0.1213 0.1213
Loa Loa (eye worm) hypothetical protein 0.0032 0.095 0.108
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0032 0.095 0.13
Schistosoma mansoni histone deacetylase hda2 0.0036 0.1213 0.1213
Echinococcus multilocularis thioredoxin glutathione reductase 0.0052 0.2299 0.3146
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0032 0.095 0.13
Toxoplasma gondii histone deacetylase HDAC5 0.0036 0.1213 0.166
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0075 0.3863 0.3863
Schistosoma mansoni thyroid hormone receptor 0.0032 0.095 0.095
Loa Loa (eye worm) histone deacetylase 0.0036 0.1213 0.1449
Brugia malayi Histone deacetylase 1 0.0127 0.7306 1
Trypanosoma brucei histone deacetylase, putative 0.0036 0.1213 0.166
Toxoplasma gondii histone deacetylase HDAC2 0.0127 0.7306 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.095 0.108
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0032 0.095 0.13
Loa Loa (eye worm) hypothetical protein 0.0032 0.095 0.108
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.018 0.0247
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0113 0.6401 0.6401
Brugia malayi steroid hormone receptor 0.0032 0.095 0.13
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0032 0.095 0.13
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0032 0.095 0.13
Echinococcus granulosus histone deacetylase 6 0.0036 0.1213 0.166
Loa Loa (eye worm) thioredoxin reductase 0.0052 0.2299 0.2973
Loa Loa (eye worm) hypothetical protein 0.0036 0.1213 0.1449
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0052 0.2299 0.2985
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0113 0.6401 0.8762
Echinococcus multilocularis histone deacetylase 0.0036 0.1213 0.166
Brugia malayi Thioredoxin reductase 0.0052 0.2299 0.3146
Toxoplasma gondii melibiase subfamily protein 0.0113 0.6401 0.8762
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0132 0.7701 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0113 0.6401 0.6401
Trichomonas vaginalis histone deacetylase, putative 0.0127 0.7306 1
Echinococcus multilocularis histone deacetylase 6 0.0036 0.1213 0.166
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0032 0.095 0.13
Mycobacterium tuberculosis Probable reductase 0.0119 0.6806 0.8837
Echinococcus granulosus ecdysone induced protein 78C 0.0032 0.095 0.13
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0032 0.095 0.13
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0032 0.095 0.095
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0032 0.095 0.095
Brugia malayi histone deacetylase 3 (HD3) 0.0127 0.7306 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0075 0.3825 0.5235
Echinococcus multilocularis histone deacetylase 7 0.0036 0.1213 0.166
Trypanosoma cruzi histone deacetylase, putative 0.0036 0.1213 0.166
Schistosoma mansoni retinoic acid receptor RXR 0.0032 0.095 0.095
Loa Loa (eye worm) glutathione reductase 0.0052 0.2299 0.2973
Brugia malayi photoreceptor-specific nuclear receptor 0.0032 0.095 0.13
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0032 0.095 0.13
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0132 0.7701 1
Schistosoma mansoni RAR-like nuclear receptor 0.0032 0.095 0.095
Loa Loa (eye worm) hypothetical protein 0.0032 0.095 0.108
Plasmodium falciparum glutathione reductase 0.0052 0.2299 0.3146
Trichomonas vaginalis histone deacetylase, putative 0.0127 0.7306 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0032 0.095 0.108
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0119 0.6806 0.8837
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0032 0.095 0.13
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.018 0.0247
Trichomonas vaginalis histone deacetylase, putative 0.0127 0.7306 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.7306 1
Echinococcus multilocularis histone deacetylase 3 0.0127 0.7306 1
Loa Loa (eye worm) histone deacetylase 1 0.0127 0.7306 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.018 0.0247
Brugia malayi histone deacetylase 11 0.0036 0.1213 0.166
Schistosoma mansoni histone deacetylase 1 2 3 0.0036 0.1213 0.1213
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0032 0.095 0.13
Entamoeba histolytica hypothetical protein 0.0075 0.3825 0.5115
Echinococcus granulosus histone deacetylase 6 0.0036 0.1213 0.166
Brugia malayi Melibiase family protein 0.0075 0.3863 0.5287
Plasmodium falciparum histone deacetylase 2 0.0036 0.1213 0.166
Toxoplasma gondii histone deacetylase HDAC3 0.0127 0.7306 1
Brugia malayi Histone deacetylase family protein 0.0036 0.1213 0.166
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0032 0.095 0.108
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0032 0.095 0.13
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0032 0.095 0.108
Brugia malayi Histone deacetylase family protein 0.0036 0.1213 0.166
Onchocerca volvulus Histone deacetylase 10 homolog 0.0036 0.1213 1
Plasmodium falciparum histone deacetylase, putative 0.0036 0.1213 0.166
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0032 0.095 0.095
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.018 0.0247
Echinococcus granulosus FTZ F1 alpha 0.0032 0.095 0.13
Loa Loa (eye worm) hypothetical protein 0.0032 0.095 0.108
Brugia malayi Steroid receptor seven-up type 2 0.0032 0.095 0.13
Giardia lamblia Histone deacetylase 0.0127 0.7306 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0032 0.095 0.13
Schistosoma mansoni histone deacetylase 0.0127 0.7306 0.7306
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.018 0.0247
Echinococcus granulosus histone deacetylase 1 0.0127 0.7306 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0052 0.2299 0.3146
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.018 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0032 0.095 0.13
Trypanosoma cruzi histone deacetylase, putative 0.0036 0.1213 0.166
Trypanosoma cruzi histone deacetylase 1, putative 0.0127 0.7306 1
Entamoeba histolytica histone deacetylase, putative 0.0127 0.7306 1
Trichomonas vaginalis histone deacetylase, putative 0.0127 0.7306 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.095 0.108
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0032 0.095 0.13
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0032 0.095 0.13
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.018 0.0247
Echinococcus granulosus histone deacetylase 6 0.0036 0.1213 0.166
Trypanosoma cruzi trypanothione reductase, putative 0.0052 0.2299 0.3146
Trichomonas vaginalis histone deacetylase, putative 0.0127 0.7306 1
Entamoeba histolytica hypothetical protein 0.0075 0.3825 0.5115
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.018 1
Schistosoma mansoni transcription factor LCR-F1 0.0075 0.3825 0.3825
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0032 0.095 0.13
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0113 0.6401 0.6401
Plasmodium vivax histone deacetylase, putative 0.0036 0.1213 0.166
Trypanosoma brucei histone deacetylase 4 0.0036 0.1213 0.166
Loa Loa (eye worm) hypothetical protein 0.0032 0.095 0.108
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0032 0.095 0.13
Toxoplasma gondii histone deacetylase HDAC4 0.0036 0.1213 0.166
Schistosoma mansoni histone deacetylase hda2 0.0036 0.1213 0.1213
Trypanosoma cruzi histone deacetylase, putative 0.0036 0.1213 0.166
Mycobacterium tuberculosis Probable oxidoreductase 0.0132 0.7701 1
Toxoplasma gondii exonuclease III APE 0.0021 0.018 0.0247
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0127 0.7306 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0119 0.6806 0.8837
Trypanosoma brucei histone deacetylase 3 0.0036 0.1213 0.166
Leishmania major histone deacetylase, putative 0.0036 0.1213 0.166
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0119 0.6806 0.8837
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0032 0.095 0.13
Schistosoma mansoni thyroid hormone receptor 0.0032 0.095 0.095
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0127 0.7306 1
Loa Loa (eye worm) steroid hormone receptor 0.0032 0.095 0.108
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.018 0.0247
Leishmania major histone deacetylase, putative 0.0127 0.7306 1
Plasmodium vivax histone deacetylase 2, putative 0.0036 0.1213 0.166
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.018 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0032 0.095 0.13
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0032 0.095 0.095
Toxoplasma gondii histone deacetylase HDAC1 0.0036 0.1213 0.166
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0032 0.095 0.108
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0032 0.095 0.108
Loa Loa (eye worm) hypothetical protein 0.0032 0.095 0.108
Brugia malayi hypothetical protein 0.0075 0.3825 0.5235
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.018 0.0247
Brugia malayi glutathione reductase 0.0052 0.2299 0.3146
Schistosoma mansoni hypothetical protein 0.0075 0.3825 0.3825
Echinococcus multilocularis histone deacetylase 6 0.0036 0.1213 0.166
Plasmodium vivax glutathione reductase, putative 0.0052 0.2299 0.3146
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0032 0.095 0.13
Loa Loa (eye worm) histone deacetylase 7A 0.0036 0.1213 0.1449
Echinococcus granulosus histone deacetylase 3 0.0127 0.7306 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0032 0.095 0.13
Trypanosoma cruzi histone deacetylase, putative 0.0036 0.1213 0.166
Schistosoma mansoni coup transcription factor 0.0032 0.095 0.095
Trypanosoma brucei histone deacetylase 1 0.0127 0.7306 1

Activities

Activity type Activity value Assay description Source Reference
pKa = 4.5 Dissociation constant, pKa of the compound ChEMBL. 17196386
t1/2 = 3.65 min Stability in aqueous buffer assessed as hydrolysis half life ChEMBL. 17196386

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.