Detailed information for compound 1604962

Basic information

Technical information
  • TDR Targets ID: 1604962
  • Name: methyl 3-(5,5-dimethyl-4H-1,3-oxazol-2-yl)pro panoate
  • MW: 185.22 | Formula: C9H15NO3
  • H donors: 0 H acceptors: 1 LogP: 0.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CCC1=NCC(O1)(C)C
  • InChi: 1S/C9H15NO3/c1-9(2)6-10-7(13-9)4-5-8(11)12-3/h4-6H2,1-3H3
  • InChiKey: JJLOFRLCHSVJEO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 3-(5,5-dimethyl-4H-oxazol-2-yl)propanoate
  • 3-(5,5-dimethyl-4H-oxazol-2-yl)propanoic acid methyl ester
  • 3-(5,5-dimethyl-4H-oxazol-2-yl)propionic acid methyl ester
  • AIDS143204
  • Methyl 3-(5,5-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)propanoate
  • NSC663592
  • NCI60_021824
  • AIDS-143204

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 cruzi oligopeptidase b 0.0356 0.1973 0.1824
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0356 0.1973 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.1531 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0151 0.0575 0.0575
Brugia malayi prolyl oligopeptidase family protein 0.0094 0.0182 0.0182
Entamoeba histolytica prolyl oligopeptidase family protein 0.0094 0.0182 0.5
Mycobacterium tuberculosis Probable peptidase 0.0356 0.1973 0.3714
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0094 0.0182 0.0322
Echinococcus multilocularis geminin 0.0343 0.1881 0.3325
Loa Loa (eye worm) hypothetical protein 0.0895 0.5657 0.5576
Echinococcus granulosus geminin 0.0343 0.1881 0.3325
Loa Loa (eye worm) hypothetical protein 0.0103 0.0248 0.0067
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0848 0.5332 0.9427
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0356 0.1973 0.1824
Trypanosoma brucei prolyl endopeptidase 0.0895 0.5657 0.5576
Brugia malayi prolyl oligopeptidase family protein 0.0895 0.5657 0.5657
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0094 0.0182 0.0322
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0094 0.0182 0.5
Leishmania major C-8 sterol isomerase-like protein 0.1531 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0094 0.0182 0.5
Echinococcus granulosus prolyl endopeptidase 0.0895 0.5657 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1531 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0094 0.0182 0.0182
Plasmodium falciparum peptidase, putative 0.0094 0.0182 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.0182 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0094 0.0182 0.5
Trypanosoma brucei oligopeptidase b 0.0356 0.1973 0.1824
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0094 0.0182 0.0322
Mycobacterium ulcerans short chain dehydrogenase 0.0845 0.5312 1
Echinococcus multilocularis acylamino acid releasing enzyme 0.0094 0.0182 0.0322
Onchocerca volvulus Prolyl endopeptidase homolog 0.0895 0.5657 1
Trypanosoma cruzi oligopeptidase b 0.0356 0.1973 0.1824
Mycobacterium tuberculosis Probable oxidoreductase 0.0845 0.5312 1
Leishmania major oligopeptidase b 0.0356 0.1973 0.1973
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0895 0.5657 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0094 0.0182 0.0182
Loa Loa (eye worm) hypothetical protein 0.0782 0.4887 0.4792
Entamoeba histolytica prolyl oligopeptidase family protein 0.0094 0.0182 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0233 0.1136 0.2138
Giardia lamblia Alanyl dipeptidyl peptidase 0.0094 0.0182 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0094 0.0182 0.0322
Schistosoma mansoni hypothetical protein 0.0343 0.1881 0.3325
Loa Loa (eye worm) hypothetical protein 0.0151 0.0575 0.04
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0543 0.3247 0.5741
Echinococcus granulosus tm gpcr rhodopsin 0.0543 0.3247 0.5741
Trypanosoma brucei prolyl oligopeptidase, putative 0.0356 0.1973 0.1824
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0094 0.0182 0.0322
Loa Loa (eye worm) hypothetical protein 0.1531 1 1
Schistosoma mansoni hypothetical protein 0.0343 0.1881 0.3325
Giardia lamblia Alanyl dipeptidyl peptidase 0.0094 0.0182 0.5
Schistosoma mansoni hypothetical protein 0.0103 0.0248 0.0438
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0356 0.1973 0.3714
Toxoplasma gondii prolyl endopeptidase 0.0895 0.5657 1
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0801 0.5015 0.9441
Brugia malayi latrophilin 2 splice variant baaae 0.0103 0.0248 0.0248
Echinococcus granulosus acylamino acid releasing enzyme 0.0094 0.0182 0.0322
Plasmodium vivax hypothetical protein, conserved 0.0094 0.0182 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0094 0.0182 0.0322
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0151 0.0575 0.04
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0094 0.0182 0.0322
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0895 0.5657 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0094 0.0182 0.0322
Trypanosoma cruzi prolyl endopeptidase 0.0895 0.5657 0.5576
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0356 0.1973 0.1824
Brugia malayi prolyl oligopeptidase family protein 0.0094 0.0182 0.0182
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0895 0.5657 0.5657
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0356 0.1973 0.3714
Echinococcus multilocularis prolyl endopeptidase 0.0895 0.5657 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0094 0.0182 0.5
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0356 0.1973 0.1824
Brugia malayi prolyl oligopeptidase family protein 0.0094 0.0182 0.0182
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0094 0.0182 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0094 0.0182 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0151 0.0575 0.0575
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0356 0.1973 0.1973

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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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