Detailed information for compound 1263013

Basic information

Technical information
  • TDR Targets ID: 1263013
  • Name: IDI1_031678
  • MW: 382.41 | Formula: C21H22N2O5
  • H donors: 2 H acceptors: 3 LogP: 2.73 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)OCC(CNC(=O)c1c(C)onc1c1ccccc1)O
  • InChi: 1S/C21H22N2O5/c1-14-19(20(23-28-14)15-6-4-3-5-7-15)21(25)22-12-16(24)13-27-18-10-8-17(26-2)9-11-18/h3-11,16,24H,12-13H2,1-2H3,(H,22,25)
  • InChiKey: ZLOOWFNLKSINRH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-methyl-3-phenyl-4-isoxazolecarboxamide
  • MLS000834761
  • SMR000458379
  • Maybridge4_001096
  • SR-01000637379-1
  • Oprea1_575515

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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
Treponema pallidum galactokinase 0.0484 0.8543 1
Mycobacterium leprae PROBABLE HOMOSERINE KINASE THRB 0.0072 0.0227 0.0971
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0177 0.234 0.5853
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.017 0.2208 0.9434
Schistosoma mansoni galactokinase 0.0259 0.3998 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0177 0.234 0.2162
Leishmania major galactokinase-like protein 0.0557 1 1
Brugia malayi mevalonate kinase family protein 0.017 0.2208 0.5252
Brugia malayi galactokinase family protein 0.0259 0.3998 1
Mycobacterium ulcerans galactokinase 0.0557 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0177 0.234 1
Mycobacterium ulcerans mevalonate kinase, Erg12 0.017 0.2208 0.2026
Mycobacterium ulcerans homoserine kinase 0.017 0.2208 0.2026
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0177 0.234 1
Mycobacterium ulcerans phosphomevalonate kinase 0.017 0.2208 0.2026
Echinococcus multilocularis N acetylgalactosamine kinase 0.0259 0.3998 0.3859
Trichomonas vaginalis galactokinase, putative 0.0098 0.075 0.1387
Giardia lamblia Mevalonate kinase 0.017 0.2208 1
Trypanosoma cruzi galactokinase, putative 0.0484 0.8543 0.8509
Trypanosoma cruzi galactokinase, putative 0.0557 1 1
Echinococcus granulosus peptidase Clp S14 family 0.0116 0.111 0.0903
Echinococcus multilocularis galactokinase 0.0557 1 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0177 0.234 0.5603
Trypanosoma brucei mevalonate kinase, putative 0.017 0.2208 0.33
Treponema pallidum hypothetical protein 0.017 0.2208 0.2584
Trypanosoma cruzi fucose kinase, putative 0.0098 0.075 0.0535
Loa Loa (eye worm) galactokinase 0.0259 0.3998 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0177 0.234 0.2739
Leishmania major phosphomevalonate kinase protein, putative 0.017 0.2208 0.2026
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0177 0.234 0.5853
Trichomonas vaginalis galactokinase, putative 0.0259 0.3998 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0116 0.111 0.0903
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.0257 0.0031
Trypanosoma cruzi fucose kinase, putative 0.0098 0.075 0.0535
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0557 1 1
Echinococcus granulosus Mevalonate galactokinase 0.017 0.2208 0.2026
Brugia malayi hypothetical protein 0.0074 0.0257 0.008
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0116 0.111 0.4744
Loa Loa (eye worm) hypothetical protein 0.017 0.2208 0.5252
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.017 0.2208 0.2026
Onchocerca volvulus 0.0072 0.0227 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0177 0.234 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0177 0.234 0.2162
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0177 0.234 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.0257 0.0031
Trypanosoma cruzi homoserine kinase 0.017 0.2208 0.2026
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0177 0.234 1
Trichomonas vaginalis galactokinase, putative 0.0259 0.3998 1
Echinococcus multilocularis Mevalonate galactokinase 0.017 0.2208 0.2026
Entamoeba histolytica galactokinase, putative 0.0557 1 1
Trypanosoma cruzi mevalonate kinase, putative 0.017 0.2208 0.2026
Loa Loa (eye worm) hypothetical protein 0.0177 0.234 0.5603
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0259 0.3998 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0116 0.111 0.0903
Trypanosoma brucei homoserine kinase 0.017 0.2208 0.33
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.0257 0.008
Schistosoma mansoni hypothetical protein 0.0074 0.0257 0.008
Trypanosoma cruzi galactokinase, putative 0.0557 1 1
Brugia malayi Probable ClpP-like protease 0.0177 0.234 0.5603
Trichomonas vaginalis galactokinase, putative 0.0259 0.3998 1
Leishmania major mevalonate kinase, putative 0.017 0.2208 0.2026
Trypanosoma cruzi homoserine kinase 0.017 0.2208 0.2026
Mycobacterium tuberculosis Possible D-alpha-D-heptose-7-phosphate kinase HddA 0.017 0.2208 0.2026
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0116 0.111 0.0903
Echinococcus granulosus N acetylgalactosamine kinase 0.0259 0.3998 0.3859
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0177 0.234 0.2162
Schistosoma mansoni mevalonate kinase 0.017 0.2208 0.5252
Leishmania major homoserine kinase, putative 0.017 0.2208 0.2026
Trypanosoma cruzi galactokinase-like protein, putative 0.0484 0.8543 0.8509
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0177 0.234 0.2162
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0177 0.234 1
Toxoplasma gondii GHMP kinase, putative 0.017 0.2208 0.5522
Trichomonas vaginalis galactokinase, putative 0.0259 0.3998 1
Trypanosoma brucei phosphomevalonate kinase protein, putative 0.017 0.2208 0.33
Trypanosoma brucei galactokinase-like protein, putative 0.037 0.6229 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.006 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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