Detailed information for compound 45557

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 329.476 | Formula: C21H31NO2
  • H donors: 2 H acceptors: 1 LogP: 4.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCc1cc2OC(C)(CN)[C@H]3C(c2c(c1)O)CC(=CC3)C
  • InChi: 1S/C21H31NO2/c1-4-5-6-7-15-11-18(23)20-16-10-14(2)8-9-17(16)21(3,13-22)24-19(20)12-15/h8,11-12,16-17,23H,4-7,9-10,13,22H2,1-3H3/t16?,17-,21?/m1/s1
  • InChiKey: GTWVWPZMOZPXKG-BQIYRTECSA-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
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0075 0.0738 0.0421
Schistosoma mansoni hypothetical protein 0.0347 0.6618 1
Entamoeba histolytica glycogenphosphorylase, putative 0.0098 0.123 0.3071
Schistosoma mansoni cellular tumor antigen P53 0.0056 0.0331 0.0501
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0526 0.0526
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0075 0.0738 0.0995
Echinococcus granulosus Glycosyl transferase family 35 0.0226 0.4006 0.5399
Schistosoma mansoni glycogen phosphorylase 0.0098 0.123 0.1859
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0075 0.0738 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0075 0.0738 0.0738
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0075 0.0738 0.1115
Giardia lamblia Glycogen phosphorylase 0.0226 0.4006 0.5
Echinococcus granulosus glycogen phosphorylase 0.0226 0.4006 0.5399
Echinococcus granulosus transcription factor Dp 1 0.0043 0.0055 0.0074
Onchocerca volvulus Glycogen phosphorylase homolog 0.0226 0.4006 0.38
Trichomonas vaginalis glycogen phosphorylase, putative 0.0226 0.4006 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0061 0.0431 0.0103
Echinococcus multilocularis glycogen phosphorylase 0.0226 0.4006 0.5399
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0065 0.0526 0.0708
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0065 0.0526 0.0708
Chlamydia trachomatis glycogen phosphorylase 0.0226 0.4006 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0226 0.4006 1
Schistosoma mansoni lozenge 0.0063 0.0481 0.0727
Entamoeba histolytica glycogen phosphorylase, putative 0.0098 0.123 0.3071
Schistosoma mansoni glycogen phosphorylase 0.0226 0.4006 0.6053
Entamoeba histolytica glycogen phosphorylase, putative 0.0226 0.4006 1
Echinococcus multilocularis Protein lozenge 0.0063 0.0481 0.0649
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0098 0.123 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0065 0.0526 0.0794
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0075 0.0738 0.0995
Echinococcus multilocularis Glycosyl transferase, family 35 0.0226 0.4006 0.5399
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0075 0.0738 0.1843
Echinococcus granulosus tumor protein p63 0.0384 0.7419 1
Loa Loa (eye worm) runx1 0.0063 0.0481 0.0155
Echinococcus multilocularis tumor protein p63 0.0384 0.7419 1
Loa Loa (eye worm) hypothetical protein 0.0503 1 1
Loa Loa (eye worm) glycogen phosphorylase 0.0226 0.4006 0.38
Echinococcus granulosus glycogen phosphorylase 0.0226 0.4006 0.5399
Trypanosoma brucei RNA helicase, putative 0.0347 0.6618 1
Brugia malayi carbohydrate phosphorylase 0.0226 0.4006 0.4006
Loa Loa (eye worm) hypothetical protein 0.0503 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0075 0.0738 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0226 0.4006 0.5399
Onchocerca volvulus 0.0503 1 1
Schistosoma mansoni glycogen phosphorylase 0.0226 0.4006 0.6053
Entamoeba histolytica glycogen phosphorylase, putative 0.0098 0.123 0.3071
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0075 0.0738 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.0226 0.4006 0.5
Echinococcus multilocularis transcription factor Dp 1 0.0043 0.0055 0.0074
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0098 0.123 1

Activities

Activity type Activity value Assay description Source Reference
Immobility (functional) = 13 % Evaluated for catalepsy activity in mice and percentage immobility was determined at a concentration of 0 mg/Kg. ChEMBL. 2158563
Immobility (functional) = 13 % Evaluated for catalepsy activity in mice and percentage immobility was determined at a concentration of 0 mg/Kg. ChEMBL. 2158563
Immobility (functional) = 15 % Evaluated for catalepsy activity in mice and percentage immobility was determined at a concentration of 5 mg/kg. ChEMBL. 2158563
Immobility (functional) = 15 % Evaluated for catalepsy activity in mice and percentage immobility was determined at a concentration of 5 mg/kg. ChEMBL. 2158563
Immobility (functional) = 24 % Evaluated for catalepsy activity in mice and percentage immobility was determined at a concentration of 3 mg/Kg. ChEMBL. 2158563
Immobility (functional) = 24 % Evaluated for catalepsy activity in mice and percentage immobility was determined at a concentration of 3 mg/Kg. ChEMBL. 2158563
Spont activity (functional) < 25 Counts 10min-1 Evaluated for reduction in spontaneous locomotor activity in mice at a dose of 6 mg/Kg ChEMBL. 2158563
Spont activity (functional) < 25 Counts 10min-1 Evaluated for reduction in spontaneous locomotor activity in mice at a dose of 6 mg/Kg ChEMBL. 2158563
Spont activity (functional) < 42 Counts 10min-1 Evaluated for reduction in spontaneous locomotor activity in mice at a dose of 5 mg/Kg ChEMBL. 2158563
Spont activity (functional) < 42 Counts 10min-1 Evaluated for reduction in spontaneous locomotor activity in mice at a dose of 5 mg/Kg ChEMBL. 2158563
Spont activity (functional) < 43 Counts 10min-1 Evaluated for reduction in spontaneous locomotor activity in mice at a dose of 3 mg/Kg ChEMBL. 2158563
Spont activity (functional) < 43 Counts 10min-1 Evaluated for reduction in spontaneous locomotor activity in mice at a dose of 3 mg/Kg ChEMBL. 2158563
Spont activity (functional) = 68 Counts 10min-1 Evaluated for reduction in spontaneous locomotor activity in mice, at a dose of 0 mg/Kg ChEMBL. 2158563
Spont activity (functional) = 68 Counts 10min-1 Evaluated for reduction in spontaneous locomotor activity in mice, at a dose of 0 mg/Kg ChEMBL. 2158563
Tail flick latency (functional) = 0.6 s Tail-flick latency was determined at a concentration of 0 mg/Kg. ChEMBL. 2158563
Tail flick latency (functional) = 0.6 s Tail-flick latency was determined at a concentration of 0 mg/Kg. ChEMBL. 2158563
Tail flick latency (functional) = 1.1 s Tail-flick latency was determined at a concentration of 3 mg/Kg. ChEMBL. 2158563
Tail flick latency (functional) = 1.1 s Tail-flick latency was determined at a concentration of 6 mg/kg. ChEMBL. 2158563
Tail flick latency (functional) = 1.1 s Tail-flick latency was determined at a concentration of 3 mg/Kg. ChEMBL. 2158563
Tail flick latency (functional) = 1.1 s Tail-flick latency was determined at a concentration of 6 mg/kg. ChEMBL. 2158563
Tail flick latency (functional) < 1.9 s Tail-flick latency was determined at a concentration of 5 mg/Kg. ChEMBL. 2158563
Tail flick latency (functional) < 1.9 s Tail-flick latency was determined at a concentration of 5 mg/Kg. ChEMBL. 2158563
Temperature (functional) < -3 degrees C Evaluated for hypothermic activity in mice at a dose of 6 mg/kg. ChEMBL. 2158563
Temperature (functional) < -3 degrees C Evaluated for hypothermic activity in mice at a dose of 6 mg/kg. ChEMBL. 2158563
Temperature (functional) = -1.1 degrees C Evaluated for hypothermic activity in mice at a dose of 3 mg/kg. ChEMBL. 2158563
Temperature (functional) = -1.1 degrees C Evaluated for hypothermic activity in mice at a dose of 3 mg/kg. ChEMBL. 2158563
Temperature (functional) = -0.8 degrees C Evaluated for hypothermic activity in mice at a dose of 0 mg/Kg. ChEMBL. 2158563
Temperature (functional) = -0.8 degrees C Evaluated for hypothermic activity in mice at a dose of 0 mg/Kg. ChEMBL. 2158563
Temperature (functional) = -0.7 degrees C Evaluated for hypothermic activity in mice at a dose of 5 mg/Kg. ChEMBL. 2158563
Temperature (functional) = -0.7 degrees C Evaluated for hypothermic activity in mice at a dose of 5 mg/Kg. ChEMBL. 2158563

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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