Detailed information for compound 107876

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.364 | Formula: C18H21NO4
  • H donors: 1 H acceptors: 2 LogP: 2.38 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO/C(=C\1/C(=NC(=C(C1c1ccccc1C)C(=O)OC)C)C)/O
  • InChi: 1S/C18H21NO4/c1-10-8-6-7-9-13(10)16-14(17(20)22-4)11(2)19-12(3)15(16)18(21)23-5/h6-9,16,20H,1-5H3/b17-14-
  • InChiKey: WDOQDXYCILWETQ-VKAVYKQESA-N  

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
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0036 0.0122 0.0122
Onchocerca volvulus 0.0036 0.0122 0.0301
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Onchocerca volvulus 0.0036 0.0122 0.0301
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0036 0.0122 0.0122
Brugia malayi hypothetical protein 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0137 0.1091 0.1091
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0036 0.0122 0.0122
Trichomonas vaginalis glycogen phosphorylase, putative 0.0446 0.4055 1
Onchocerca volvulus 0.0036 0.0122 0.0301
Echinococcus granulosus acetylcholinesterase 0.0137 0.1091 0.1091
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0036 0.0122 0.0122
Echinococcus multilocularis carboxylesterase 5A 0.0137 0.1091 0.1091
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Echinococcus granulosus expressed protein 0.0142 0.1138 0.1138
Schistosoma mansoni pcd6 interacting protein-related 0.0036 0.0122 0.0122
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0036 0.0122 0.0122
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0036 0.0122 0.0122
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0036 0.0122 0.0122
Schistosoma mansoni hypothetical protein 0.0106 0.0792 0.0792
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0036 0.0122 0.0122
Entamoeba histolytica glycogen phosphorylase, putative 0.0446 0.4055 1
Onchocerca volvulus 0.0036 0.0122 0.0301
Schistosoma mansoni glycogen phosphorylase 0.0193 0.1627 0.1627
Trichomonas vaginalis rotamase, putative 0.0142 0.1138 0.2806
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Schistosoma mansoni protein tyrosine phosphatase 0.0036 0.0122 0.0122
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0036 0.0122 0.0122
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0043 0.0192 0.0706
Echinococcus multilocularis Glycosyl transferase, family 35 0.0446 0.4055 0.4055
Brugia malayi hypothetical protein 0.0036 0.0122 0.0122
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0036 0.0122 0.0122
Echinococcus granulosus glycogen phosphorylase 0.0446 0.4055 0.4055
Schistosoma mansoni protein-tyrosine phosphatase non-receptor type nt5 0.0036 0.0122 0.0122
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.1065 1 1
Brugia malayi hypothetical protein 0.0036 0.0122 0.0122
Wolbachia endosymbiont of Brugia malayi parvulin-like peptidyl-prolyl isomerase, PPID 0.0043 0.0192 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0036 0.0122 0.0122
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0036 0.0122 0.0122
Echinococcus granulosus Glycosyl transferase family 35 0.0446 0.4055 0.4055
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Echinococcus multilocularis hypothetical protein 0.0036 0.0122 0.0122
Onchocerca volvulus 0.0036 0.0122 0.0301
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0193 0.1627 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Echinococcus multilocularis glycogen phosphorylase 0.0446 0.4055 0.4055
Brugia malayi Protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Echinococcus multilocularis protein tyrosine phosphatase n9 0.0036 0.0122 0.0122
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0137 0.1091 0.1091
Echinococcus multilocularis acetylcholinesterase 0.0137 0.1091 0.1091
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0036 0.0122 0.0122
Onchocerca volvulus 0.0036 0.0122 0.0301
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0193 0.1627 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0036 0.0122 0.0122
Echinococcus granulosus glycogen phosphorylase 0.0446 0.4055 0.4055
Schistosoma mansoni rgs-gaip interacting protein gipc 0.0036 0.0122 0.0122
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0036 0.0122 0.0122
Schistosoma mansoni receptor protein tyrosine phosphatase n (ia2) 0.0036 0.0122 0.0122
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0138 0.1106 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0138 0.1106 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0036 0.0122 0.0122
Entamoeba histolytica glycogen phosphorylase, putative 0.0446 0.4055 1
Brugia malayi Protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Echinococcus granulosus acetylcholinesterase 0.0137 0.1091 0.1091
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0043 0.0192 0.0706
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0036 0.0122 0.0122
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0036 0.0122 0.0122
Schistosoma mansoni protein tyrosine phosphatase 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0137 0.1091 0.1091
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0036 0.0122 0.0122
Brugia malayi hypothetical protein 0.0036 0.0122 0.0122
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Onchocerca volvulus 0.0036 0.0122 0.0301
Onchocerca volvulus Glycogen phosphorylase homolog 0.0446 0.4055 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Loa Loa (eye worm) protein-tyrosine phosphatase 1 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Echinococcus granulosus protein tyrosine phosphatase n9 0.0036 0.0122 0.0122
Schistosoma mansoni glycogen phosphorylase 0.0446 0.4055 0.4055
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0036 0.0122 0.0122
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Onchocerca volvulus 0.0036 0.0122 0.0301
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Loa Loa (eye worm) dual specificity protein phosphatase CDC14B 0.0036 0.0122 0.0122
Chlamydia trachomatis glycogen phosphorylase 0.0446 0.4055 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0036 0.0122 0.0122
Onchocerca volvulus 0.0036 0.0122 0.0301
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0036 0.0122 0.0122
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0036 0.0122 0.0122
Echinococcus multilocularis acetylcholinesterase 0.0137 0.1091 0.1091
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Echinococcus multilocularis receptor type tyrosine protein phosphatase H 0.0036 0.0122 0.0122
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0043 0.0192 0.0706
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0036 0.0122 0.0122
Brugia malayi protein-tyrosine phosphatase Lar-like precursor, putative 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Schistosoma mansoni protein-tyrosine phosphatase n9 0.0036 0.0122 0.0122
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Schistosoma mansoni glycogen phosphorylase 0.0446 0.4055 0.4055
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0036 0.0122 0.0122
Trypanosoma brucei RNA helicase, putative 0.0106 0.0792 0.6811
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Schistosoma mansoni receptor protein tyrosine phosphatase n (ia2) 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Brugia malayi Dual specificity protein phosphatase CDC14B 0.0036 0.0122 0.0122
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Echinococcus multilocularis expressed protein 0.0142 0.1138 0.1138
Brugia malayi Protein-tyrosine phosphatase 1 0.0036 0.0122 0.0122
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0138 0.1106 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0036 0.0122 0.0122
Giardia lamblia Glycogen phosphorylase 0.0446 0.4055 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0036 0.0122 0.0122
Onchocerca volvulus 0.0036 0.0122 0.0301
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.1065 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0036 0.0122 0.0122
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0036 0.0122 0.0122
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.1065 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0193 0.1627 0.3827
Loa Loa (eye worm) protein-tyrosine phosphatase 0.1065 1 1
Schistosoma mansoni protein tyrosine phosphatase 0.0036 0.0122 0.0122
Trichomonas vaginalis glycogen phosphorylase, putative 0.0446 0.4055 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Onchocerca volvulus 0.0036 0.0122 0.0301
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0036 0.0122 0.0122
Echinococcus granulosus carboxylesterase 5A 0.0137 0.1091 0.1091
Entamoeba histolytica glycogen phosphorylase, putative 0.0193 0.1627 0.3827
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0138 0.1106 0.2501
Onchocerca volvulus 0.0036 0.0122 0.0301
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Schistosoma mansoni non-receptor protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Echinococcus multilocularis glycogen phosphorylase 0.0446 0.4055 0.4055
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0036 0.0122 0.0122
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0036 0.0122 0.0122
Brugia malayi Carboxylesterase family protein 0.0137 0.1091 0.1091
Loa Loa (eye worm) glycogen phosphorylase 0.0446 0.4055 0.4055
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0036 0.0122 0.0122
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Loa Loa (eye worm) protein tyrosine phosphatase 0.0036 0.0122 0.0122
Brugia malayi hypothetical protein 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0142 0.1138 0.1138
Brugia malayi carbohydrate phosphorylase 0.0446 0.4055 0.4055
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Loa Loa (eye worm) acetylcholinesterase 1 0.0137 0.1091 0.1091
Onchocerca volvulus 0.0036 0.0122 0.0301
Schistosoma mansoni rotamase 0.0142 0.1138 0.1138
Onchocerca volvulus 0.0036 0.0122 0.0301
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0036 0.0122 0.0122
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0043 0.0192 0.0706
Onchocerca volvulus 0.0036 0.0122 0.0301
Trichomonas vaginalis rotamase, putative 0.0138 0.1106 0.2727
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Onchocerca volvulus 0.0036 0.0122 0.0301
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0036 0.0122 0.0122
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0036 0.0122 0.0122
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0036 0.0122 0.0122
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0036 0.0122 0.0122
Loa Loa (eye worm) protein-tyrosine-phosphatase 0.0036 0.0122 0.0122
Trichomonas vaginalis conserved hypothetical protein 0.0142 0.1138 0.2806
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0036 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Onchocerca volvulus 0.0036 0.0122 0.0301
Entamoeba histolytica glycogenphosphorylase, putative 0.0193 0.1627 0.3827
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0142 0.1138 0.1138
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0036 0.0122 0.0122
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0036 0.0122 0.0122
Onchocerca volvulus 0.0036 0.0122 0.0301
Onchocerca volvulus 4.1 G protein, putative homolog 0.0036 0.0122 0.0301
Onchocerca volvulus 0.0036 0.0122 0.0301
Echinococcus multilocularis 0.0036 0.0122 0.0122
Onchocerca volvulus 0.0036 0.0122 0.0301
Onchocerca volvulus 0.0036 0.0122 0.0301
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0036 0.0122 0.0122
Schistosoma mansoni receptor protein tyrosine phosphatase r (pcptp1) 0.0036 0.0122 0.0122
Onchocerca volvulus 0.0036 0.0122 0.0301
Loa Loa (eye worm) carboxylesterase 0.0137 0.1091 0.1091
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0036 0.0122 0.0122
Onchocerca volvulus 0.0036 0.0122 0.0301
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0036 0.0122 0.0122
Brugia malayi Carboxylesterase family protein 0.0137 0.1091 0.1091
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Toxoplasma gondii peptidylprolyl isomerase 0.0138 0.1106 1
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0138 0.1106 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0122 0.0122
Trichomonas vaginalis pten, drome, putative 0.0036 0.0122 0.0301

Activities

Activity type Activity value Assay description Source Reference
Binding energy (binding) = -11.88 kCal M-1 Evaluated for the free energies of binding (delta G) (in the resting state (rs) of voltage-gated L-type [Ca2+] channel (VGCCs)) ChEMBL. 10377225
Binding energy (binding) = -11.88 kCal M-1 Evaluated for the free energies of binding (delta G) (in the resting state (rs) of voltage-gated L-type [Ca2+] channel (VGCCs)) ChEMBL. 10377225
Delta Gsolv (ADMET) = -7.993 kCal mol-1 Solvation energy ChEMBL. 10377225
Log 1/EC50 (functional) = 8.22 Effective concentration required to produce mechanical response determined in muscle strips of guinea pig ChEMBL. 2846838
Log 1/IC50 (functional) = 8.71 Compound was tested for its antagonist activity against calcium channel ChEMBL. 2846838

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

2 literature references were collected for this gene.

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