Detailed information for compound 232875

Basic information

Technical information
  • TDR Targets ID: 232875
  • Name: (4R,5R)-2,2-dimethyl-5-[[3-[(E)-2-(4-propan-2 -yl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl ]-1,3-dioxolane-4-carboxylic acid
  • MW: 416.491 | Formula: C21H24N2O5S
  • H donors: 2 H acceptors: 4 LogP: 3.48 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1OC(O[C@H]1C(=O)O)(C)C)Nc1cccc(c1)/C=C/c1scc(n1)C(C)C
  • InChi: 1S/C21H24N2O5S/c1-12(2)15-11-29-16(23-15)9-8-13-6-5-7-14(10-13)22-19(24)17-18(20(25)26)28-21(3,4)27-17/h5-12,17-18H,1-4H3,(H,22,24)(H,25,26)/b9-8+/t17-,18-/m1/s1
  • InChiKey: WLJRZJBDLOGSNM-RKQNLGICSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4R,5R)-5-[[3-[(E)-2-(4-isopropylthiazol-2-yl)vinyl]phenyl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
  • (4R,5R)-5-[[3-[(E)-2-(4-isopropyl-2-thiazolyl)vinyl]anilino]-oxomethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
  • (4R,5R)-5-[[[3-[(E)-2-(4-isopropyl-2-thiazolyl)vinyl]phenyl]amino]-oxomethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

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
Schistosoma mansoni biogenic amine (5HT) receptor 0.0134 0.7023 0.66
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2089 0.0967
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.2089 0.2293
Onchocerca volvulus Ribonuclease H1 homolog 0.0048 0.1242 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0073 0.292 1
Trypanosoma cruzi ribonuclease H1, putative 0.0048 0.1242 0.5
Echinococcus granulosus dUTP pyrophosphatase 0.0073 0.292 0.3205
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0073 0.292 0.1916
Schistosoma mansoni hypothetical protein 0.0166 0.9109 0.8983
Entamoeba histolytica hypothetical protein 0.0073 0.292 1
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0073 0.292 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.2089 0.2293
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0073 0.292 0.5
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0073 0.292 1
Giardia lamblia Ribonuclease H 0.0048 0.1242 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0073 0.292 1
Trypanosoma brucei hypothetical protein, conserved 0.0052 0.1512 0.0309
Echinococcus multilocularis geminin 0.0166 0.9109 1
Entamoeba histolytica hypothetical protein 0.0073 0.292 1
Echinococcus multilocularis ribonuclease H1 0.0048 0.1242 0.1363
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0073 0.292 0.5
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0073 0.292 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2089 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0073 0.292 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0073 0.292 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0052 0.1512 0.0309
Brugia malayi dUTP diphosphatase 0.0073 0.292 1
Echinococcus granulosus ribonuclease H1 0.0048 0.1242 0.1363
Echinococcus granulosus biogenic amine 5HT receptor 0.0134 0.7023 0.7709
Echinococcus multilocularis dUTP pyrophosphatase 0.0073 0.292 0.3205
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2089 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0.7023 1
Trypanosoma brucei ingi protein (ORF1) 0.0052 0.1512 0.0309
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.2089 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.2089 1
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0073 0.292 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0073 0.292 1
Trypanosoma brucei unspecified product 0.0052 0.1512 0.0309
Echinococcus multilocularis serotonin receptor 0.0134 0.7023 0.7709
Trypanosoma brucei ingi protein (ORF1) 0.0052 0.1512 0.0309
Trypanosoma cruzi ribonuclease H1, putative 0.0048 0.1242 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2089 0.0967
Echinococcus multilocularis serotonin receptor 0.0134 0.7023 0.7709
Trypanosoma brucei RNA helicase, putative 0.0179 1 1
Schistosoma mansoni hypothetical protein 0.0166 0.9109 0.8983
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0073 0.292 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.7023 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2089 0.5
Echinococcus granulosus geminin 0.0166 0.9109 1
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0073 0.292 1
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.2089 0.5047

Activities

Activity type Activity value Assay description Source Reference
MPC8 (functional) = 20 ug ml-1 Minimum Potentiation Concentration of EPI required to achieve an 8-fold reduction in antibiotic MIC of AZT against MexAB-OprM pump system in Pseudomonas aeruginosa without horse serum ChEMBL. 14623001
MPC8 (functional) = 40 ug ml-1 Minimum Potentiation Concentration of EPI required to achieve an 8-fold reduction in antibiotic MIC of AZT against MexAB-OprM pump system in Pseudomonas aeruginosa with 10% horse serum ChEMBL. 14623001
MPC8 (functional) = 40 ug ml-1 Minimum Potentiation Concentration of EPI required to achieve an 8-fold reduction in antibiotic MIC of levofloxacin against MexABOprMover-expressing strain of P. aeruginosa ChEMBL. 14623001
Ratio (functional) = 2 Ratio of potentiation of aztreonam (AZT) with 10% horse serum to without serum ChEMBL. 14623001

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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