Detailed information for compound 368032

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.449 | Formula: C20H29NO4
  • H donors: 1 H acceptors: 3 LogP: 4.42 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC([C@@H](C(=O)OCCCc1ccccc1)NC(=O)C(=O)C(C)(C)C)C
  • InChi: 1S/C20H29NO4/c1-14(2)16(21-18(23)17(22)20(3,4)5)19(24)25-13-9-12-15-10-7-6-8-11-15/h6-8,10-11,14,16H,9,12-13H2,1-5H3,(H,21,23)/t16-/m0/s1
  • InChiKey: ISOGDLUQHJDAPJ-INIZCTEOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Brugia malayi polk-prov protein 0.0036 0.0162 0.0295
Trichomonas vaginalis DNA polymerase eta, putative 0.0048 0.025 0.0564
Echinococcus multilocularis 0.0045 0.0229 0.2293
Entamoeba histolytica phosphofructokinase, putative 0.0126 0.0842 1
Brugia malayi 6-phosphofructokinase 0.0126 0.0842 0.1674
Trichomonas vaginalis set domain proteins, putative 0.0275 0.1964 1
Schistosoma mansoni 6-phosphofructokinase 0.0126 0.0842 0.8519
Loa Loa (eye worm) hypothetical protein 0.0671 0.4946 1
Mycobacterium tuberculosis Probable methyltransferase 0.0139 0.094 0.1033
Loa Loa (eye worm) phosphofructokinase 0.0126 0.0842 0.1702
Brugia malayi hypothetical protein 0.0042 0.0205 0.0382
Mycobacterium ulcerans 6-phosphofructokinase 0.0126 0.0842 0.0607
Schistosoma mansoni tyrosine kinase 0.0046 0.024 0.2305
Schistosoma mansoni tyrosine kinase 0.0077 0.0472 0.4703
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0034 0.0147 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0048 0.025 0.2822
Onchocerca volvulus 0.0275 0.1964 1
Brugia malayi Furin-like cysteine rich region family protein 0.0145 0.0985 0.1965
Brugia malayi small heat shock protein 0.0671 0.4946 1
Schistosoma mansoni o-methyltransferase 0.0139 0.094 0.9529
Loa Loa (eye worm) hypothetical protein 0.0036 0.0162 0.0328
Schistosoma mansoni tyrosine kinase 0.0145 0.0985 1
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0034 0.0147 1
Brugia malayi intermediate filament protein 0.0031 0.0126 0.0222
Entamoeba histolytica hypothetical protein 0.0042 0.0205 0.2282
Loa Loa (eye worm) hypothetical protein 0.0139 0.094 0.19
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0126 0.0842 0.0923
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0034 0.0147 0.5
Echinococcus multilocularis lamin dm0 0.0031 0.0126 0.1245
Loa Loa (eye worm) TK/INSR protein kinase 0.0046 0.024 0.0486
Brugia malayi 6-phosphofructokinase 0.0126 0.0842 0.1674
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0126 0.0256
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0205 0.2049
Schistosoma mansoni o-methyltransferase 0.0139 0.094 0.9529
Schistosoma mansoni o-methyltransferase 0.0139 0.094 0.9529
Echinococcus multilocularis epidermal growth factor receptor 0.0145 0.0985 1
Loa Loa (eye worm) O-methyltransferase 0.0139 0.094 0.19
Loa Loa (eye worm) hypothetical protein 0.0031 0.0122 0.0247
Brugia malayi phosphofructokinase 0.0126 0.0842 0.1674
Schistosoma mansoni o-methyltransferase 0.0139 0.094 0.9529
Onchocerca volvulus 0.0139 0.094 0.4426
Leishmania major ATP-dependent phosphofructokinase 0.0126 0.0842 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.025 0.2822
Trypanosoma cruzi DNA polymerase kappa, putative 0.0048 0.025 0.2822
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0036 0.0223
Brugia malayi O-methyltransferase family protein 0.0139 0.094 0.1872
Echinococcus granulosus 6 phosphofructokinase 0.0126 0.0842 0.8538
Brugia malayi O-methyltransferase family protein 0.0139 0.094 0.1872
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.0842 0.3823
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.025 0.2822
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.1202 0.8951 1
Schistosoma mansoni tyrosine kinase 0.0077 0.0472 0.4703
Leishmania major DNA polymerase kappa, putative 0.0024 0.0075 0.07
Brugia malayi Pre-SET motif family protein 0.0242 0.1712 0.3439
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0126 0.0256
Echinococcus granulosus lamin 0.0031 0.0126 0.1245
Schistosoma mansoni tyrosine kinase 0.0077 0.0472 0.4703
Trypanosoma cruzi DNA polymerase kappa, putative 0.0048 0.025 0.2822
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.025 0.2822
Trypanosoma cruzi DNA polymerase kappa, putative 0.0048 0.025 0.2822
Schistosoma mansoni lamin 0.0031 0.0126 0.113
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0126 0.0222
Echinococcus multilocularis lamin 0.0031 0.0126 0.1245
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.025 0.2822
Trypanosoma brucei DNA polymerase IV, putative 0.0048 0.025 0.2822
Loa Loa (eye worm) 6-phosphofructokinase 0.0126 0.0842 0.1702
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0142 0.1404
Brugia malayi Pre-SET motif family protein 0.0035 0.0152 0.0274
Schistosoma mansoni tyrosine kinase 0.0046 0.024 0.2305
Schistosoma mansoni 6-phosphofructokinase 0.0126 0.0842 0.8519
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0034 0.0147 0.158
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0034 0.0147 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.025 0.2822
Trypanosoma brucei unspecified product 0.004 0.0192 0.2122
Loa Loa (eye worm) 6-phosphofructokinase 0.0126 0.0842 0.1702
Entamoeba histolytica phosphofructokinase, putative 0.0126 0.0842 1
Entamoeba histolytica hypothetical protein 0.0042 0.0205 0.2282
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.025 0.2822
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0024 0.0075 0.07
Onchocerca volvulus 0.0035 0.0152 0.0137
Trypanosoma brucei DNA polymerase kappa, putative 0.0024 0.0075 0.07
Schistosoma mansoni lamin 0.0031 0.0126 0.113
Echinococcus multilocularis dna polymerase kappa 0.0048 0.025 0.2503
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0048 0.025 0.0564
Schistosoma mansoni tyrosine kinase 0.0078 0.0479 0.4767
Echinococcus granulosus dna polymerase eta 0.0017 0.0017 0.013
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.0842 0.3823
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0152 0.1502
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0152 0.1502
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0126 0.0842 1
Mycobacterium leprae PROBABLE METHYLTRANSFERASE 0.0139 0.094 1
Echinococcus granulosus intermediate filament protein 0.0031 0.0126 0.1245
Echinococcus multilocularis epidermal growth factor receptor 0.0078 0.0479 0.4836
Echinococcus multilocularis dna polymerase eta 0.0017 0.0017 0.013
Trypanosoma brucei DNA polymerase kappa, putative 0.0036 0.0162 0.1763
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0242 0.1712 0.3461
Brugia malayi O-methyltransferase 0.0139 0.094 0.1872
Trypanosoma brucei DNA polymerase kappa, putative 0.0036 0.0162 0.1763
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0078 0.0479 0.4836
Trypanosoma brucei DNA polymerase IV, putative 0.0048 0.025 0.2822
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0126 0.0842 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0024 0.0075 0.0065
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0152 0.139
Echinococcus multilocularis 6 phosphofructokinase 0.0126 0.0842 0.8538
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0017 0.0034
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0046 0.024 0.2405
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0036 0.0223
Entamoeba histolytica phosphofructokinase, putative 0.0126 0.0842 1
Echinococcus granulosus dna polymerase kappa 0.0048 0.025 0.2503
Entamoeba histolytica hypothetical protein 0.0042 0.0205 0.2282
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0017 0.0017 0.0035
Echinococcus multilocularis insulin receptor 0.0046 0.024 0.2405
Loa Loa (eye worm) hypothetical protein 0.0035 0.0152 0.0307
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0034 0.0147 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0126 0.0256
Echinococcus granulosus epidermal growth factor receptor 0.0145 0.0985 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0152 0.139
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0152 0.139
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0017 0.0017 0.013
Onchocerca volvulus 0.0139 0.094 0.4426
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.025 0.2822
Schistosoma mansoni tyrosine kinase 0.0078 0.0479 0.4767
Echinococcus granulosus insulin receptor 0.0046 0.024 0.2405
Echinococcus multilocularis musashi 0.0031 0.0126 0.1245
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0152 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0036 0.0223
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.0842 0.3823
Loa Loa (eye worm) hypothetical protein 0.0015 0.0004 0.0009
Brugia malayi Protein kinase domain containing protein 0.0046 0.024 0.0453
Plasmodium vivax SET domain protein, putative 0.0035 0.0152 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0126 0.0842 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0205 0.2049
Schistosoma mansoni intermediate filament proteins 0.0031 0.0126 0.113
Brugia malayi O-methyltransferase family protein 0.0139 0.094 0.1872
Echinococcus granulosus lamin dm0 0.0031 0.0126 0.1245
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0192 0.2122
Entamoeba histolytica hypothetical protein 0.0042 0.0205 0.2282
Wolbachia endosymbiont of Brugia malayi O-methyltransferase 0.0139 0.094 0.5
Mycobacterium ulcerans methyltransferase 0.0139 0.094 0.0708
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0152 0.1502
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.0842 0.3823
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.025 0.2822
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0205 0.1944
Loa Loa (eye worm) TK/EGFR protein kinase 0.0145 0.0985 0.1992
Schistosoma mansoni hypothetical protein 0.0042 0.0205 0.1944
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0046 0.024 0.2405
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0152 0.139
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0017 0.0017 0.013
Echinococcus granulosus epidermal growth factor receptor 0.0078 0.0479 0.4836
Loa Loa (eye worm) hypothetical protein 0.0017 0.0017 0.0035
Trypanosoma brucei DNA polymerase kappa, putative 0.0048 0.025 0.2822

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 65 % Neurotrophic activity in chick dorsal root ganglion at 1 pM in presence of NGF after 48 hrs relative to control ChEMBL. 16753298
Activity (functional) = 65 % Neurotrophic activity in chick dorsal root ganglion at 1 pM in presence of NGF after 48 hrs relative to control ChEMBL. 16753298
Activity (functional) = 78 % Neurotrophic activity in chick dorsal root ganglion at 100 pM in presence of NGF after 48 hrs relative to control ChEMBL. 16753298
Activity (functional) = 78 % Neurotrophic activity in chick dorsal root ganglion at 100 pM in presence of NGF after 48 hrs relative to control ChEMBL. 16753298

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.