Detailed information for compound 44747

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.38 | Formula: C21H19NO4
  • H donors: 2 H acceptors: 3 LogP: 3.41 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCNC(=O)c1cccc(c1)COc1ccc2c(c1)cccc2
  • InChi: 1S/C21H19NO4/c23-20(24)10-11-22-21(25)18-7-3-4-15(12-18)14-26-19-9-8-16-5-1-2-6-17(16)13-19/h1-9,12-13H,10-11,14H2,(H,22,25)(H,23,24)
  • InChiKey: KLKYDWSHJQBDSU-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
Trichomonas vaginalis iron superoxide dismutase A, putative 0.0066 0.0691 0.5
Trypanosoma cruzi iron superoxide dismutase, putative 0.0066 0.0691 0.1103
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0107 0.2066 0.4303
Loa Loa (eye worm) hypothetical protein 0.0221 0.5831 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0107 0.2066 0.3299
Schistosoma mansoni superoxide dismutase [mn] 0.0066 0.0691 0.02
Loa Loa (eye worm) hypothetical protein 0.0066 0.0691 0.0277
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0107 0.2066 0.2468
Trypanosoma cruzi iron superoxide dismutase A, mitochondrial 0.0066 0.0691 0.1103
Mycobacterium tuberculosis Superoxide dismutase [FE] SodA 0.0066 0.0691 0.5
Trichomonas vaginalis superoxide dismutase [fe], putative 0.0066 0.0691 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0234 0.6263 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0107 0.2066 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.3888 0.6324
Echinococcus granulosus ryanodine receptor 44f 0.0163 0.3888 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0192 0.4851 0.7745
Trichomonas vaginalis superoxide dismutase [fe], putative 0.0066 0.0691 0.5
Plasmodium falciparum superoxide dismutase [Fe] 0.0066 0.0691 0.5
Loa Loa (eye worm) hypothetical protein 0.0185 0.4628 0.7724
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0107 0.2066 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0283 0.786 1
Trichomonas vaginalis superoxide dismutase [fe], putative 0.0066 0.0691 0.5
Leishmania major cAMP-specific phosphodiesterase, putative 0.0234 0.6263 1
Onchocerca volvulus Superoxide dismutase [Mn], mitochondrial homolog 0.0066 0.0691 1
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0227 0.6028 0.5733
Leishmania major hypothetical protein, conserved 0.013 0.2822 0.3825
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0234 0.6263 1
Schistosoma mansoni ryanodine receptor related 0.0227 0.6028 0.7496
Loa Loa (eye worm) PDE1B protein 0.0107 0.2066 0.2879
Entamoeba histolytica iron-containing superoxide dismutase 0.0066 0.0691 0.5
Trichomonas vaginalis superoxide dismutase, putative 0.0066 0.0691 0.5
Trypanosoma cruzi iron superoxide dismutase, putative 0.0066 0.0691 0.1103
Chlamydia trachomatis superoxide dismutase 0.0066 0.0691 0.5
Loa Loa (eye worm) hypothetical protein 0.0217 0.5693 0.9738
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0107 0.2066 0.3299
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0107 0.2066 0.4303
Mycobacterium ulcerans superoxide dismutase [Fe] SodA 0.0066 0.0691 0.5
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0107 0.2066 0.2468
Trypanosoma cruzi iron superoxide dismutase A, mitochondrial 0.0066 0.0691 0.1103
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0192 0.4851 0.7465
Echinococcus granulosus ryanodine receptor 44f 0.0126 0.2684 0.6236
Onchocerca volvulus Superoxide dismutase [Mn], mitochondrial homolog 0.0066 0.0691 1
Echinococcus multilocularis ryanodine receptor 44f 0.0126 0.2684 0.6236
Trichomonas vaginalis superoxide dismutase [mn], putative 0.0066 0.0691 0.5
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0107 0.2066 0.4303
Trichomonas vaginalis superoxide dismutase, putative 0.0066 0.0691 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0107 0.2066 0.1478
Wolbachia endosymbiont of Brugia malayi superoxide dismutase, SodA 0.0066 0.0691 0.5
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0107 0.2066 0.2081
Echinococcus multilocularis ryanodine receptor 44f 0.0163 0.3888 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0107 0.2066 0.4303
Trypanosoma cruzi iron superoxide dismutase, putative 0.0066 0.0691 0.1103
Mycobacterium leprae Probable superoxide dismutase SodA 0.0066 0.0691 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0107 0.2066 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0185 0.4628 0.5582

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 2 % In vivo inhibition of LTD4-induced bronchospasm in guinea pig at dose of 50 mg/kg ChEMBL. 3090264
Inhibition (functional) = 2 % In vivo inhibition of LTD4-induced bronchospasm in guinea pig at dose of 50 mg/kg ChEMBL. 3090264
Inhibition (binding) < 50 % In vitro inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase at 10 uM ChEMBL. 3090264
Inhibition (binding) < 50 % In vitro inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase at 10 uM ChEMBL. 3090264

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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