Detailed information for compound 341199

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.506 | Formula: C27H26N2O5
  • H donors: 0 H acceptors: 4 LogP: 3.8 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(c2ccc(cc2)C(=O)OCC(=O)c2ccc(cc2)N2CCCC2)C(=O)C2C1CC=CC2
  • InChi: 1S/C27H26N2O5/c30-24(18-7-11-20(12-8-18)28-15-3-4-16-28)17-34-27(33)19-9-13-21(14-10-19)29-25(31)22-5-1-2-6-23(22)26(29)32/h1-2,7-14,22-23H,3-6,15-17H2
  • InChiKey: FEGPMHSMUKEYFZ-UHFFFAOYSA-N  


Substructure search Similarity search

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
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0193 0.0458 0.1186
Loa Loa (eye worm) jmjC domain-containing protein 0.0018 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0019
Brugia malayi jmjC domain containing protein 0.0018 0.0019 0.0011
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0193 0.0458 0.116
Schistosoma mansoni jumonji/arid domain-containing protein 0.0068 0.0145 0.0137
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0014 0.0008 0.0021
Echinococcus multilocularis JmjC domain containing protein 4 0.0018 0.0019 0.0019
Echinococcus multilocularis lysine specific demethylase 5A 0.0068 0.0145 0.0145
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0019
Brugia malayi jmjC domain containing protein 0.0018 0.0019 0.0011
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0018 0.0019 0.0019
Loa Loa (eye worm) FolC protein 0.0193 0.0458 0.0458
Brugia malayi jmjC domain containing protein 0.0068 0.0145 0.0137
Schistosoma mansoni jumonji domain containing protein 0.0018 0.0019 0.0011
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.3989 1 1
Echinococcus multilocularis jumonji domain containing 1A 0.0018 0.0019 0.0019
Trypanosoma brucei Metacaspase-4 0.002 0.0025 0.0044
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0193 0.0458 0.0458
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0028 0.0028
Leishmania major metacaspase, putative 0.002 0.0025 0.0044
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0193 0.0458 0.0458
Leishmania major hypothetical protein, conserved 0.0018 0.0019 0.0029
Echinococcus multilocularis phd:f box containing protein 0.0018 0.0019 0.0019
Giardia lamblia ABC transporter, putative 0.0014 0.0008 0.0138
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0018 0.0019 0.005
Schistosoma mansoni ap endonuclease 0.0022 0.0028 0.002
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0028 0.0075
Toxoplasma gondii exonuclease III APE 0.0022 0.0028 0.0053
Echinococcus granulosus jumonji domain containing 1A 0.0018 0.0019 0.0019
Loa Loa (eye worm) jmjC domain-containing protein 0.0018 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0018 0.0019 0.0019
Echinococcus multilocularis caspase 0.002 0.0025 0.0025
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0193 0.0458 0.0432
Trypanosoma brucei pteridine reductase 1 0.0188 0.0445 0.1151
Loa Loa (eye worm) dihydrofolate reductase 0.3989 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1525 0.3807 1
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0193 0.0458 1
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0018 0.0019 0.0019
Schistosoma mansoni caspase-7 (C14 family) 0.0068 0.0145 0.0137
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0018 0.0019 0.005
Leishmania major folylpolyglutamate synthetase 0.0193 0.0458 0.1186
Echinococcus granulosus JmjC domain containing protein 4 0.0018 0.0019 0.0019
Echinococcus granulosus lysine specific demethylase 6a 0.0018 0.0019 0.0019
Brugia malayi jmjC domain containing protein 0.0018 0.0019 0.0011
Loa Loa (eye worm) hypothetical protein 0.0014 0.0008 0.0008
Schistosoma mansoni phosphatidylserine receptor 0.0018 0.0019 0.0011
Schistosoma mansoni ap endonuclease 0.0022 0.0028 0.002
Echinococcus granulosus caspase 8 0.002 0.0025 0.0025
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0028 0.0074
Plasmodium vivax metacaspase 1, putative 0.002 0.0025 0.0015
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0193 0.0458 0.0458
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0068 0.0145 0.0145
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0028 0.0074
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0028 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.3989 1 1
Schistosoma mansoni protein phosphatase 2C 0.0018 0.0019 0.0011
Trypanosoma brucei metacaspase MCA2 0.002 0.0025 0.0044
Trypanosoma cruzi metacaspase 5, putative 0.002 0.0025 0.0065
Brugia malayi hypothetical protein 0.0048 0.0093 0.0085
Schistosoma mansoni caspase-7 (C14 family) 0.002 0.0025 0.0017
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0028 0.0053
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0193 0.0458 0.1186
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1525 0.3807 1
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0193 0.0458 1
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0193 0.0458 0.0458
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0028 0.5
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.002 0.0025 0.0044
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.3989 1 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0014 0.0008 0.0021
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.0145 0.0144
Schistosoma mansoni hypothetical protein 0.0048 0.0093 0.0085
Giardia lamblia Multidrug resistance-associated protein 1 0.0014 0.0008 0.0138
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1525 0.3807 1
Trypanosoma brucei metacaspase 5, putative 0.002 0.0025 0.0044
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0018 0.0019 0.0029
Trypanosoma cruzi metacaspase 5, putative 0.002 0.0025 0.0065
Brugia malayi FolC bifunctional protein 0.0193 0.0458 0.0451
Giardia lamblia Multidrug resistance-associated protein 1 0.0014 0.0008 0.0138
Echinococcus multilocularis multidrug resistance associated protein 1 0.0014 0.0008 0.0008
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0014 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.002 0.0025 0.0025
Plasmodium falciparum metacaspase 1 0.002 0.0025 0.0015
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0018 0.0019 0.0029
Trypanosoma brucei metacaspase 0.002 0.0025 0.0044
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0028 0.0028
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.002 0.0025 0.0044
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0018 0.0019 0.0029
Plasmodium vivax hypothetical protein, conserved 0.002 0.0025 0.0015
Leishmania major pteridine reductase 1 0.019 0.0452 0.1168
Echinococcus granulosus phd:f box containing protein 0.0018 0.0019 0.0019
Echinococcus granulosus caspase 2 0.0068 0.0145 0.0145
Loa Loa (eye worm) hypothetical protein 0.0014 0.0008 0.0007
Echinococcus multilocularis caspase 8 0.002 0.0025 0.0025
Echinococcus granulosus apoptotic protease activating factor 1 0.0048 0.0093 0.0093
Echinococcus multilocularis apoptotic protease activating factor 1 0.0048 0.0093 0.0093
Loa Loa (eye worm) hypothetical protein 0.0014 0.0008 0.0008
Schistosoma mansoni caspase-3 (C14 family) 0.002 0.0025 0.0017
Trypanosoma cruzi metacaspase, putative 0.002 0.0025 0.0065
Plasmodium falciparum metacaspase-like protein 0.002 0.0025 0.0015
Schistosoma mansoni jumonji domain containing protein 0.0068 0.0145 0.0137
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0028 0.0028
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.002 0.0025 0.0017
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.002 0.0025 0.0044
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.002 0.0025 0.0025
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0028 0.0024
Brugia malayi Cell death protein 3 precursor 0.0068 0.0145 0.0137
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1525 0.3807 1
Chlamydia trachomatis dihydrofolate reductase 0.3989 1 0.5
Brugia malayi jmjC domain containing protein 0.0068 0.0145 0.0137
Trypanosoma cruzi metacaspase, putative 0.002 0.0025 0.0065
Loa Loa (eye worm) hypothetical protein 0.0068 0.0145 0.0145
Trypanosoma cruzi metacaspase, putative 0.002 0.0025 0.0065
Schistosoma mansoni dihydrofolate reductase 0.3989 1 1
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0018 0.0019 0.0011
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0193 0.0458 0.116
Echinococcus granulosus multidrug resistance associated protein 7 0.0014 0.0008 0.0008
Trypanosoma cruzi folylpolyglutamate synthetase 0.0193 0.0458 0.1204
Schistosoma mansoni folylpolyglutamate synthase 0.0193 0.0458 0.0451
Echinococcus multilocularis lysine specific demethylase 6a 0.0018 0.0019 0.0019
Onchocerca volvulus Cell death protein 3 homolog 0.0068 0.0145 0.1411
Echinococcus granulosus lysine specific demethylase 5A 0.0068 0.0145 0.0145
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1525 0.3807 1
Brugia malayi jmjC domain containing protein 0.0018 0.0019 0.0011
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0193 0.0458 1
Schistosoma mansoni phd/f-box containing protein 0.0018 0.0019 0.0011
Trypanosoma brucei metacaspase MCA3 0.002 0.0025 0.0044
Loa Loa (eye worm) jmjC domain-containing protein 0.0018 0.0019 0.0019
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0028 0.0053
Echinococcus multilocularis dihydrofolate reductase 0.3989 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0068 0.0145 0.0137
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0028 0.0075
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0028 0.002
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0193 0.0458 0.1204
Brugia malayi Dihydrofolate reductase 0.3989 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0093 0.0093
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.002 0.0025 0.0017
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0068 0.0145 0.0145
Giardia lamblia MRP-like ABC transporter 0.0014 0.0008 0.0138
Echinococcus granulosus dihydrofolate reductase 0.3989 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0028 0.0024
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.002 0.0025 0.0025
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1525 0.3807 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0014 0.0008 0.0008
Echinococcus multilocularis caspase 2 0.0068 0.0145 0.0145
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0028 1
Echinococcus multilocularis multidrug resistance associated protein 7 0.0014 0.0008 0.0008
Trypanosoma cruzi multidrug resistance protein E, putative 0.0014 0.0008 0.0021
Trypanosoma cruzi metacaspase, putative 0.002 0.0025 0.0065
Echinococcus granulosus caspase 0.002 0.0025 0.0025
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0193 0.0458 0.0432

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1088 nM Inhibitory activity against metabotropic glutamate receptor 5 (mGluR5) ChEMBL. 15878659

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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