Detailed information for compound 43700

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.372 | Formula: C17H24F3NO4
  • H donors: 1 H acceptors: 0 LogP: 2.54 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCC1=C(O[C@H]2C34C1CC[C@@H](C4CC[C@@](OO3)(O2)C)C)C(F)(F)F
  • InChi: 1S/C17H24F3NO4/c1-9-4-5-12-10(8-21-3)13(17(18,19)20)22-14-16(12)11(9)6-7-15(2,23-14)24-25-16/h9,11-12,14,21H,4-8H2,1-3H3/t9-,11?,12?,14-,15-,16?/m1/s1
  • InChiKey: AFRLPSKDVRANNA-KWNHKGGQSA-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
Entamoeba histolytica hypothetical protein 0.0104 0.0168 0.0122
Trypanosoma cruzi Sphingosine kinase 0.008 0.0047 0.2785
Loa Loa (eye worm) hypothetical protein 0.2055 1 1
Schistosoma mansoni thyroid hormone receptor 0.0161 0.0457 0.0457
Trypanosoma brucei diacylglycerol kinase, putative 0.008 0.0047 0.2785
Giardia lamblia Kinase, CMGC CLK 0.0071 0 0.5
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.008 0.0047 0.2785
Echinococcus multilocularis thyroid hormone receptor alpha 0.0161 0.0457 0.0457
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0126 0.0278 0.0278
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.008 0.0047 1
Echinococcus multilocularis dual specificity 0.0104 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.008 0.0047 0.0047
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0104 0.0168 1
Schistosoma mansoni sphingosine kinase A B 0.2055 1 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0163 0.0163
Schistosoma mansoni hypothetical protein 0.008 0.0047 0.0047
Brugia malayi diacylglycerol kinase 0.008 0.0047 0.2785
Echinococcus multilocularis ceramide kinase 0.008 0.0047 0.0047
Plasmodium vivax diacylglycerol kinase, putative 0.008 0.0047 1
Brugia malayi diacylglycerol kinase 0.008 0.0047 0.2785
Trichomonas vaginalis diacylglycerol kinase, putative 0.008 0.0047 1
Entamoeba histolytica protein kinase domain containing protein 0.0104 0.0168 0.0122
Plasmodium falciparum diacylglycerol kinase, putative 0.008 0.0047 1
Entamoeba histolytica protein kinase, putative 0.0104 0.0168 0.0122
Trypanosoma cruzi diacylglycerol kinase, putative 0.008 0.0047 0.2785
Plasmodium vivax diacylglycerol kinase, putative 0.008 0.0047 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0047 0.0047
Echinococcus multilocularis acylglycerol kinase, mitochondrial 0.008 0.0047 0.0047
Echinococcus multilocularis Diacylglycerol kinase zeta 0.008 0.0047 0.0047
Leishmania major hypothetical protein, conserved 0.008 0.0047 0.2785
Trichomonas vaginalis diacylglycerol kinase, putative 0.008 0.0047 1
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.008 0.0047 1
Trypanosoma cruzi Sphingosine kinase 0.008 0.0047 0.2785
Schistosoma mansoni hypothetical protein 0.0106 0.0175 0.0175
Loa Loa (eye worm) ceramide kinase 0.008 0.0047 0.0047
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.008 0.0047 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0104 0.0168 1
Loa Loa (eye worm) diacylglycerol kinase 2 0.008 0.0047 0.0047
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.008 0.0047 0.2785
Echinococcus granulosus acylglycerol kinase mitochondrial 0.008 0.0047 0.0047
Mycobacterium tuberculosis Conserved protein 0.2055 1 1
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.008 0.0047 0.2785
Echinococcus granulosus Diacylglycerol kinase theta 0.008 0.0047 0.0047
Entamoeba histolytica protein kinase, putative 0.0104 0.0168 0.0122
Schistosoma mansoni hypothetical protein 0.0126 0.0278 0.0278
Trypanosoma brucei hypothetical protein, conserved 0.008 0.0047 0.2785
Entamoeba histolytica hypothetical protein, conserved 0.2055 1 1
Plasmodium falciparum diacylglycerol kinase, putative 0.008 0.0047 1
Leishmania major diacylglycerol kinase, putative 0.008 0.0047 0.2785
Echinococcus multilocularis sphingosine kinase 1 0.2055 1 1
Trypanosoma brucei Sphingosine kinase 0.008 0.0047 0.2785
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.008 0.0047 1
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.008 0.0047 0.0047
Mycobacterium ulcerans hypothetical protein 0.2055 1 1
Brugia malayi Protein kinase domain containing protein 0.0104 0.0168 1
Trichomonas vaginalis bmru protein, putative 0.008 0.0047 1
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.008 0.0047 0.2785
Echinococcus multilocularis Diacylglycerol kinase theta 0.008 0.0047 0.0047
Trypanosoma cruzi hypothetical protein, conserved 0.008 0.0047 0.2785
Echinococcus granulosus Diacylglycerol kinase zeta 0.008 0.0047 0.0047
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0126 0.0278 0.0278
Leishmania major sphingosine kinase A, B, putative 0.008 0.0047 0.2785
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.008 0.0047 1
Leishmania major hypothetical protein, conserved 0.008 0.0047 0.2785
Schistosoma mansoni sphingoid long chain base kinase 0.2055 1 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0104 0.0168 1
Schistosoma mansoni diacylglycerol kinase theta 0.008 0.0047 0.0047
Trichomonas vaginalis bmru protein, putative 0.008 0.0047 1
Echinococcus granulosus ceramide kinase 0.008 0.0047 0.0047
Brugia malayi Eye-specific diacylglycerol kinase 0.008 0.0047 0.2785
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0104 0.0168 0.0168
Brugia malayi Diacylglycerol kinase protein 2 0.008 0.0047 0.2785
Schistosoma mansoni diacylglycerol kinase theta 0.008 0.0047 0.0047
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0103 0.0163 0.0163
Brugia malayi hypothetical protein 0.008 0.0047 0.2785
Toxoplasma gondii diacylglycerol kinase, putative 0.008 0.0047 1
Onchocerca volvulus 0.008 0.0047 0.5
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.008 0.0047 0.0047
Schistosoma mansoni diacylglycerol kinase zeta iota 0.008 0.0047 0.0047
Trichomonas vaginalis conserved hypothetical protein 0.008 0.0047 1
Trypanosoma cruzi diacylglycerol kinase, putative 0.008 0.0047 0.2785
Brugia malayi Ceramide kinase 0.008 0.0047 0.2785
Leishmania major diacylglycerol kinase-like protein 0.008 0.0047 0.2785
Loa Loa (eye worm) hypothetical protein 0.008 0.0047 0.0047
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0104 0.0168 1
Trichomonas vaginalis sphingosine kinase, putative 0.008 0.0047 1
Echinococcus granulosus dual specificity 0.0104 0.0168 0.0168
Onchocerca volvulus Ceramide kinase 1 homolog 0.008 0.0047 0.5
Trichomonas vaginalis sphingosine kinase, putative 0.008 0.0047 1
Schistosoma mansoni thyroid hormone receptor 0.0161 0.0457 0.0457

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.2 nM In vitro inhibitory concentration on chloroquine resistant Plasmodium falciparum FcB1 strain ChEMBL. 14998331

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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