Detailed information for compound 890817

Basic information

Technical information
  • TDR Targets ID: 890817
  • Name: 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-methox ybenzoyl)amino]prop-2-enoyl]amino]butanoic ac id
  • MW: 426.419 | Formula: C22H22N2O7
  • H donors: 3 H acceptors: 4 LogP: 2.31 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1C(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)NCCCC(=O)O
  • InChi: 1S/C22H22N2O7/c1-29-17-6-3-2-5-15(17)21(27)24-16(22(28)23-10-4-7-20(25)26)11-14-8-9-18-19(12-14)31-13-30-18/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3,(H,23,28)(H,24,27)(H,25,26)/b16-11-
  • InChiKey: VWYXRMOVKHQPQH-WJDWOHSUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[[(2-methoxyphenyl)-oxomethyl]amino]-1-oxoprop-2-enyl]amino]butanoic acid
  • 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-methoxybenzoyl)amino]acryloyl]amino]butyric acid
  • 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)carbonylamino]prop-2-enoyl]amino]butanoic acid
  • BAS 01506665
  • STOCK1S-75912

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
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0018 0.008 0.0067
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.01 0.3495 1
Entamoeba histolytica hypothetical protein 0.003 0.0591 0.2347
Entamoeba histolytica hypothetical protein 0.003 0.0591 0.2347
Loa Loa (eye worm) thioredoxin reductase 0.0039 0.0982 0.097
Entamoeba histolytica Ran family GTPase 0.0018 0.008 0.0318
Brugia malayi hypothetical protein 0.003 0.0591 0.2306
Loa Loa (eye worm) hypothetical protein 0.0024 0.0344 0.0331
Mycobacterium tuberculosis Probable dehydrogenase 0.009 0.3079 0.8808
Mycobacterium tuberculosis Conserved hypothetical protein 0.0016 0.0014 0.0039
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0076 0.2517 1
Toxoplasma gondii HEAT repeat-containing protein 0.0024 0.0344 0.2028
Brugia malayi Thioredoxin reductase 0.0039 0.0982 0.3869
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.009 0.3079 0.8808
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0076 0.2517 0.2507
Leishmania major trypanothione reductase 0.0039 0.0982 0.3869
Trypanosoma brucei importin beta-1 subunit, putative 0.0024 0.0344 0.1318
Echinococcus granulosus thioredoxin glutathione reductase 0.0039 0.0982 0.097
Plasmodium vivax importin-beta 2, putative 0.0024 0.0344 0.3498
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0018 0.008 0.0473
Trypanosoma cruzi metallo- peptidase, Clan M- Family M48 0.0056 0.1695 0.6714
Trypanosoma brucei trypanothione reductase 0.0039 0.0982 0.3869
Loa Loa (eye worm) hypothetical protein 0.0076 0.2517 0.2507
Entamoeba histolytica CAAX prenyl protease family 0.0076 0.2517 1
Brugia malayi RNA, U transporter 1 0.0068 0.2184 0.8668
Leishmania major importin beta-1 subunit, putative 0.0019 0.0155 0.0564
Schistosoma mansoni hypothetical protein 0.003 0.0591 0.0578
Trypanosoma cruzi CAAX prenyl protease 1, putative 0.0056 0.1695 0.6714
Schistosoma mansoni hypothetical protein 0.0256 1 1
Trypanosoma brucei metallo- peptidase, Clan M- Family M48 0.0056 0.1695 0.6714
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0018 0.008 0.0067
Trichomonas vaginalis ran, putative 0.0018 0.008 0.0266
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0019 0.0155 0.0564
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.003 0.0591 0.0578
Plasmodium falciparum importin beta, putative 0.0024 0.0344 0.3498
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0039 0.0982 0.281
Trypanosoma brucei CAAX amino terminal protease, putative 0.0076 0.2517 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0018 0.008 0.0266
Brugia malayi CAAX amino terminal protease family protein 0.0076 0.2517 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0018 0.008 0.0266
Schistosoma mansoni importin beta-1 0.0024 0.0344 0.0331
Echinococcus granulosus caax prenyl protease 1 0.0056 0.1695 0.1683
Entamoeba histolytica hypothetical protein 0.0019 0.0155 0.0615
Schistosoma mansoni transcription factor LCR-F1 0.003 0.0591 0.0578
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0056 0.1695 0.6714
Trichomonas vaginalis importin beta-1, putative 0.0019 0.0155 0.0564
Treponema pallidum hypothetical protein 0.0016 0 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.009 0.3079 0.8808
Echinococcus granulosus GTP binding nuclear protein Ran 0.0018 0.008 0.0067
Schistosoma mansoni ran 0.0018 0.008 0.0067
Trypanosoma brucei importin beta-1 subunit, putative 0.0024 0.0344 0.1318
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0256 1 1
Mycobacterium tuberculosis Probable reductase 0.009 0.3079 0.8808
Plasmodium vivax thioredoxin reductase, putative 0.0039 0.0982 1
Entamoeba histolytica hypothetical protein 0.003 0.0591 0.2347
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.01 0.3495 1
Giardia lamblia Hypothetical protein 0.0076 0.2517 1
Leishmania major CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 0.0056 0.1695 0.6714
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0076 0.2517 1
Mycobacterium ulcerans DNA polymerase IV 0.0016 0.0014 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.009 0.3079 0.8808
Toxoplasma gondii thioredoxin reductase 0.0039 0.0982 0.5796
Brugia malayi Peptidase family M48 containing protein 0.0056 0.1695 0.6714
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.003 0.0591 0.0578
Mycobacterium ulcerans DNA polymerase IV 0.0016 0.0014 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.01 0.3495 1
Plasmodium falciparum glutathione reductase 0.0039 0.0982 1
Toxoplasma gondii CAAX metallo endopeptidase 0.0056 0.1695 1
Leishmania major GTP-binding protein, putative 0.0018 0.008 0.0266
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0018 0.008 0.0815
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0018 0.008 0.0266
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0056 0.1695 0.6714
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0076 0.2517 1
Echinococcus multilocularis snurportin 1 0.0256 1 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0019 0.0155 0.0564
Loa Loa (eye worm) glutathione reductase 0.0039 0.0982 0.097
Entamoeba histolytica hypothetical protein 0.003 0.0591 0.2347
Echinococcus multilocularis importin subunit beta 1 0.0024 0.0344 0.0331
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0018 0.008 0.0266
Loa Loa (eye worm) peptidase family M48 containing protein 0.0056 0.1695 0.1683
Plasmodium falciparum thioredoxin reductase 0.0039 0.0982 1
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.0122 0.0432
Echinococcus granulosus CAAX prenyl protease 2 0.0076 0.2517 0.2507
Schistosoma mansoni ran 0.0018 0.008 0.0067
Echinococcus granulosus importin subunit beta 1 0.0024 0.0344 0.0331
Echinococcus multilocularis caax prenyl protease 1 0.0056 0.1695 0.1683
Echinococcus multilocularis CAAX prenyl protease 2 0.0076 0.2517 0.2507
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.0122 0.0432
Entamoeba histolytica deoxycytidyl transferase, putative 0.0016 0.0014 0.0054
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0018 0.008 0.0266
Schistosoma mansoni farnesylated-protein converting enzyme 1 (M48 family) 0.0056 0.1695 0.1683
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.009 0.3079 0.8808
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0018 0.008 0.0815
Brugia malayi glutathione reductase 0.0039 0.0982 0.3869
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0016 0.0014 0.0039
Trypanosoma cruzi trypanothione reductase, putative 0.0039 0.0982 0.3869
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0076 0.2517 0.2507
Mycobacterium tuberculosis Probable oxidoreductase 0.01 0.3495 1
Chlamydia trachomatis hypothetical protein 0.0016 0 0.5
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0076 0.2517 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0039 0.0982 0.097
Plasmodium vivax glutathione reductase, putative 0.0039 0.0982 1
Brugia malayi Importin beta-1 subunit 0.0024 0.0344 0.1318
Trypanosoma cruzi importin beta-1 subunit, putative 0.0019 0.0155 0.0564
Entamoeba histolytica CAAX prenyl protease, putative 0.0056 0.1695 0.6732

Activities

No activities found for this compound.

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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