Detailed information for compound 43671

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.435 | Formula: C20H28F3NO5
  • H donors: 0 H acceptors: 0 LogP: 2.63 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CCC2C34C1CC[C@@](OO3)(O[C@H]4OC(=C2CN1CCOCC1)C(F)(F)F)C
  • InChi: 1S/C20H28F3NO5/c1-12-3-4-15-13(11-24-7-9-25-10-8-24)16(20(21,22)23)26-17-19(15)14(12)5-6-18(2,27-17)28-29-19/h12,14-15,17H,3-11H2,1-2H3/t12-,14?,15?,17-,18-,19?/m1/s1
  • InChiKey: OAPRVAMQWIEJRV-VHHOPXERSA-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
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0795 1 0.5
Brugia malayi dUTP diphosphatase 0.0156 0.0783 0.5
Echinococcus multilocularis dUTP pyrophosphatase 0.0156 0.0783 0.5
Entamoeba histolytica hypothetical protein 0.0156 0.0783 1
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0795 1 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0156 0.0783 1
Loa Loa (eye worm) dUTP diphosphatase 0.0156 0.0783 0.5
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0156 0.0783 0.5
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0302 0.2888 1
Echinococcus granulosus dUTP pyrophosphatase 0.0156 0.0783 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0156 0.0783 1
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0156 0.0783 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0156 0.0783 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0156 0.0783 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0156 0.0783 1
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0156 0.0783 0.5
Entamoeba histolytica hypothetical protein 0.0156 0.0783 1
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0156 0.0783 0.5
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0795 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0156 0.0783 1
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0156 0.0783 0.5
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0302 0.2888 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) < 10 mg kg-1 In vivo effective dose of the compound was evaluated against Plasmodium berghei N by subcutaneous administration in mice ChEMBL. 14998331
ED50 (functional) < 10 mg kg-1 In vivo effective dose evaluated against Plasmodium berghei N by per oral administration in mice ChEMBL. 14998331
ED90 (functional) < 10 mg kg-1 In vivo effective dose evaluated against Plasmodium berghei N by subcutaneous administration in mice ChEMBL. 14998331
ED90 (functional) < 10 mg kg-1 In vivo effective dose of the compound was evaluated against Plasmodium berghei N by per oral administration in mice ChEMBL. 14998331
IC50 (functional) = 3.1 nM In vitro inhibitory concentration on chloroquine resistant Plasmodium falciparum FcB1 strain ChEMBL. 14998331
Parasitemia (functional) = 18 % In vivo antimalarial activity against Plasmodium bergi NK 173 in mice by intraperitoneal route at a concentration of 35.5 microM/kg at day 4 ChEMBL. 14998331
Parasitemia (functional) = 45 % In vivo antimalarial activity of the compound against Plasmodium bergi NK 173 in mice by intraperitoneal route at a concentration of 35.5 microM/kg at day 12 ChEMBL. 14998331
Reduction (functional) = 93.3 % Compound was evaluated for percentage reduction of parasitaemia at day 4 at a concentration of 10 mg/kg by per oral administration ChEMBL. 14998331
Reduction (functional) = 98.1 % Percentage reduction of parasitaemia at day 4 at a concentration of 10 mg/kg by subcutaneous administration ChEMBL. 14998331
Survival (functional) = 4 % Percent survival of mice after 20 days post infection of malarial parasite in out of 5 mice 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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