Detailed information for compound 45653

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 337.369 | Formula: C20H19NO4
  • H donors: 0 H acceptors: 2 LogP: 3.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Oc1ccc(cc1)c1n(C)c2c(c1C)cc(cc2)OC(=O)C
  • InChi: 1S/C20H19NO4/c1-12-18-11-17(25-14(3)23)9-10-19(18)21(4)20(12)15-5-7-16(8-6-15)24-13(2)22/h5-11H,1-4H3
  • InChiKey: TYEMWNMDELHGCD-UHFFFAOYSA-N  

Network

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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
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0152 0.1196 0.1279
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0152 0.1196 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0106 0.0448 0.1364
Mycobacterium ulcerans aminopeptidase N PepN 0.0152 0.1196 1
Loa Loa (eye worm) aminopeptidase N 0.0152 0.1196 0.1196
Loa Loa (eye worm) hypothetical protein 0.008 0.003 0.003
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0152 0.1196 0.5
Echinococcus granulosus aminopeptidase N 0.0515 0.7105 1
Loa Loa (eye worm) hypothetical protein 0.0364 0.464 0.464
Loa Loa (eye worm) hypothetical protein 0.0462 0.6238 0.6238
Brugia malayi Peptidase family M1 containing protein 0.0515 0.7105 0.6969
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0152 0.1196 0.1124
Trypanosoma cruzi Aminopeptidase M1, putative 0.0152 0.1196 1
Echinococcus multilocularis aminopeptidase N 0.0515 0.7105 1
Echinococcus multilocularis endothelin converting enzyme 1 0.0106 0.0448 0.0174
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0152 0.1196 0.1124
Loa Loa (eye worm) hypothetical protein 0.0098 0.033 0.033
Mycobacterium leprae probable zinc metalloprotease 0.0106 0.0448 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0152 0.1196 0.5
Brugia malayi hypothetical protein 0.0152 0.1196 0.0783
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0694 1 1
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0106 0.0448 0.5
Brugia malayi Peptidase family M1 containing protein 0.0152 0.1196 0.0783
Loa Loa (eye worm) hypothetical protein 0.008 0.003 0.003
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0152 0.1196 1
Entamoeba histolytica aminopeptidase, putative 0.0152 0.1196 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0152 0.1196 0.1279
Loa Loa (eye worm) hypothetical protein 0.0106 0.0448 0.0448
Loa Loa (eye worm) hypothetical protein 0.008 0.003 0.003
Onchocerca volvulus 0.0515 0.7105 1
Toxoplasma gondii peptidase family M13 protein 0.0106 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.033 0.033
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0152 0.1196 0.1279
Loa Loa (eye worm) hypothetical protein 0.0106 0.0448 0.0448
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0152 0.1196 0.1124
Trypanosoma brucei Aminopeptidase M1, putative 0.0152 0.1196 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0152 0.1196 0.5
Loa Loa (eye worm) hypothetical protein 0.008 0.003 0.003
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0152 0.1196 0.1279
Loa Loa (eye worm) hypothetical protein 0.0106 0.0448 0.0448
Loa Loa (eye worm) hypothetical protein 0.008 0.003 0.003
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0152 0.1196 0.1124
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0152 0.1196 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0152 0.1196 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0152 0.1196 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0152 0.1196 0.1279
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0152 0.1196 0.1279
Loa Loa (eye worm) hypothetical protein 0.008 0.003 0.003
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0152 0.1196 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0417 0.5507 0.5507
Trypanosoma cruzi aminopeptidase, putative 0.0152 0.1196 1

Activities

Activity type Activity value Assay description Source Reference
Anti-uterotrophic effect (functional) = 28.8 Anti-uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 125 ug dose ChEMBL. 6492074
Anti-uterotrophic effect (functional) = 36.6 Anti-uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 25 ug dose ChEMBL. 6492074
Anti-uterotrophic effect (functional) = 39.2 Anti-uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 5 ug dose ChEMBL. 6492074
Anti-uterotrophic effect (functional) = 40 Anti-uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 1 ug dose ChEMBL. 6492074
Anti-uterotrophic effect (functional) = 28.8 Anti-uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 125 ug dose ChEMBL. 6492074
Anti-uterotrophic effect (functional) = 36.6 Anti-uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 25 ug dose ChEMBL. 6492074
Anti-uterotrophic effect (functional) = 39.2 Anti-uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 5 ug dose ChEMBL. 6492074
Anti-uterotrophic effect (functional) = 40 Anti-uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 1 ug dose ChEMBL. 6492074
Change of body weight (functional) = 0 % Change in body weight of DMBA-induced mammary carcinoma tumour bearing rats at 5.1 mg dose ChEMBL. 6492074
Change of body weight (functional) = 2 % Change in body weight of DMBA-induced mammary carcinoma tumour bearing rats at 1.7 mg dose ChEMBL. 6492074
Change of tumor area (functional) = -44 % Change in DMBA-induced mammary carcinoma tumor area in rats at 5.1 mg dose; -44-333 ChEMBL. 6492074
Change of tumor area (functional) = 9 % Change in DMBA-induced mammary carcinoma tumor area in rats at 5.1 mg dose ChEMBL. 6492074
Change of tumor area (functional) = 18 % Change in DMBA-induced mammary carcinoma tumor area in rats at 5.1 mg dose ChEMBL. 6492074
Change of tumor area (functional) = 318 % Change in DMBA-induced mammary carcinoma tumor area in rats at 1.7 mg dose; 318-1054 ChEMBL. 6492074
Change of tumor area (functional) = 577 % Change in DMBA-induced mammary carcinoma tumor area in rats at 1.7 mg dose ChEMBL. 6492074
Complete remission (functional) = 32 % Complete remission (%) of DMBA-induced mammary carcinoma tumours in rats at 5.1 mg dose ChEMBL. 6492074
Inhibition (functional) = 33 % Percentage inhibition of uterotrophic activity at 1 ug dose ChEMBL. 6492074
Inhibition (functional) = 33 % Percentage inhibition of uterotrophic activity at 1 ug dose ChEMBL. 6492074
Inhibition (functional) = 35 % Percentage inhibition of uterotrophic activity at 5 ug dose ChEMBL. 6492074
Inhibition (functional) = 35 % Percentage inhibition of uterotrophic activity at 5 ug dose ChEMBL. 6492074
Inhibition (functional) = 42 % Percentage inhibition of uterotrophic activity at 25 ug dose ChEMBL. 6492074
Inhibition (functional) = 42 % Percentage inhibition of uterotrophic activity at 25 ug dose ChEMBL. 6492074
Inhibition (functional) = 62 % Percentage inhibition of uterotrophic activity at 125 ug dose ChEMBL. 6492074
Inhibition (functional) = 62 % Percentage inhibition of uterotrophic activity at 125 ug dose ChEMBL. 6492074
New tumors (functional) = 37 Formation of new DMBA-induced mammary carcinoma tumors in rats at 5.1 mg dose ChEMBL. 6492074
New tumors (functional) = 38 Formation of new DMBA-induced mammary carcinoma tumors in rats at 1.7 mg dose ChEMBL. 6492074
No. of tumors (functional) = 29 Number of DMBA-induced mammary carcinoma tumors in rats at 1.7 mg dose ChEMBL. 6492074
No. of tumors (functional) = 37 Number of DMBA-induced mammary carcinoma tumors in rats at 5.1 mg dose ChEMBL. 6492074
Partial remission (functional) = 6 % Partial remission (%) of DMBA-induced mammary carcinoma tumours in rats at 1.7 mg dose ChEMBL. 6492074
Partial remission (functional) = 10 % Partial remission (%) of DMBA-induced mammary carcinoma tumours in rats at 5.1 mg dose ChEMBL. 6492074
Progressed tumors (functional) = 39 % Percent progressive DMBA-induced mammary carcinoma tumours in rats at 5.1 mg dose ChEMBL. 6492074
Progressed tumors (functional) = 70 % Percent progressive DMBA-induced mammary carcinoma tumours in rats at 1.7 mg dose ChEMBL. 6492074
Static tumors (functional) = 15 % Percent unchanged DMBA-induced mammary carcinoma tumours in rats at 1.7 mg dose ChEMBL. 6492074
Static tumors (functional) = 19 % Percent unchanged DMBA-induced mammary carcinoma tumours in rats at 5.1 mg dose ChEMBL. 6492074
Uterotrophic effect (functional) = 13.7 Uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 1 ug dose ChEMBL. 6492074
Uterotrophic effect (functional) = 14.6 Uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 5 ug dose ChEMBL. 6492074
Uterotrophic effect (functional) = 16.1 Uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 25 ug dose ChEMBL. 6492074
Uterotrophic effect (functional) = 20.9 Uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 125 ug dose ChEMBL. 6492074
Uterotrophic effect (functional) = 13.7 Uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 1 ug dose ChEMBL. 6492074
Uterotrophic effect (functional) = 14.6 Uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 5 ug dose ChEMBL. 6492074
Uterotrophic effect (functional) = 16.1 Uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 25 ug dose ChEMBL. 6492074
Uterotrophic effect (functional) = 20.9 Uterotrophic activity in mice as uterus dry weight(mg)/body weight (g) *100 at 125 ug dose ChEMBL. 6492074

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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