Detailed information for compound 1790642

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.518 | Formula: C22H35NO3
  • H donors: 1 H acceptors: 2 LogP: 7.12 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1=C2CCCCCCCCCCCCCCCNC(=CC1=O)C2=O
  • InChi: 1S/C22H35NO3/c1-26-22-18-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-23-19(21(18)25)17-20(22)24/h17,23H,2-16H2,1H3
  • InChiKey: ZHVTXDNFRDRIFC-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
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0049 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0074 0.0089 0.0089
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1698 0.5831 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0089 0.0089
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0089 0.0089
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1228 0.4169 0.4169
Toxoplasma gondii phosphoglycerate mutase family protein 0.0049 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0049 0 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2878 1 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0049 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0049 0 0.5
Loa Loa (eye worm) hypothetical protein 0.165 0.566 0.566
Brugia malayi RNA binding protein 0.0074 0.0089 1
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0049 0 0.5
Mycobacterium leprae Possible phosphoglycerate mutase 0.0049 0 0.5
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0049 0 0.5
Treponema pallidum phosphoglyceromutase 0.0049 0 0.5
Schistosoma mansoni 6-phosphofructokinase 0.2878 1 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0049 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0049 0 0.5
Mycobacterium ulcerans hypothetical protein 0.1698 0.5831 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0089 0.0089
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0049 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2829 0.9828 0.9828
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0089 0.0089
Mycobacterium leprae probable isochorismate synthase EntC 0.0049 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1228 0.4169 0.4169
Loa Loa (eye worm) RNA binding protein 0.0074 0.0089 0.0089
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0049 0 0.5
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0049 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0049 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2829 0.9828 0.9828
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2829 0.9828 0.9828
Echinococcus granulosus tar DNA binding protein 0.0074 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.2878 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2878 1 1
Giardia lamblia Hypothetical protein 0.1698 0.5831 0.5
Mycobacterium tuberculosis Conserved protein 0.0049 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0074 0.0089 0.0089
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2829 0.9828 0.9828
Plasmodium falciparum phosphoglucomutase-2 0.0049 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.0089 0.0089
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2829 0.9828 0.9828
Mycobacterium tuberculosis Conserved hypothetical protein 0.0049 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1228 0.4169 0.4169
Trichomonas vaginalis conserved hypothetical protein 0.0049 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1228 0.4169 0.4169
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0049 0 0.5
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0049 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0049 0 0.5
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0049 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.0089 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0049 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0049 0 0.5
Giardia lamblia Hypothetical protein 0.1698 0.5831 0.5
Onchocerca volvulus 0.2878 1 1
Plasmodium vivax phosphoglycerate mutase, putative 0.0049 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2878 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0942 0.3159 0.3159
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2878 1 1
Plasmodium falciparum phosphoglycerate mutase, putative 0.0049 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0049 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2878 1 1
Toxoplasma gondii phosphoglycerate mutase 0.0049 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0049 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0049 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0049 0 0.5
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0049 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0049 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0089 0.0089
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0049 0 0.5
Brugia malayi TAR-binding protein 0.0074 0.0089 1
Plasmodium vivax phosphoglucomutase-2, putative 0.0049 0 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1698 0.5831 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Neuroprotective activity in differentiated human SH-SY5Y cells assessed as decrease in amyloid beta (1 to 42)-induced neurotoxicity incubated overnight prior to amyloid beta (1 to 42)-stimulation measured after 48 hrs by WST-1 assay ChEMBL. 24900591
Inhibition (binding) Inhibition of HSP90 in human BT474 cells expressing HER2 assessed as increase in HSP90 protein level at 0.5 to 5 uM after 24 hrs by chemiluminescence assay ChEMBL. 24900591
Inhibition (binding) Inhibition of HSP90 in human BT474 cells expressing HER2 assessed as HER2 protein degradation at 0.5 to 25 uM after 24 hrs by chemiluminescence assay ChEMBL. 24900591

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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