Detailed information for compound 1773248

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.409 | Formula: C18H26N2O6
  • H donors: 4 H acceptors: 4 LogP: 0.34 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC([C@H](C(=O)NCCCC(=O)NCc1ccc2c(c1)OCO2)O)(C)C
  • InChi: 1S/C18H26N2O6/c1-18(2,10-21)16(23)17(24)19-7-3-4-15(22)20-9-12-5-6-13-14(8-12)26-11-25-13/h5-6,8,16,21,23H,3-4,7,9-11H2,1-2H3,(H,19,24)(H,20,22)/t16-/m0/s1
  • InChiKey: QYHULOIFIKSTOD-INIZCTEOSA-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 short-chain type dehydrogenase/reductase 0.00146296 0.5 0.5
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.00146296 0.5 0.5
Trypanosoma brucei oxidoreductase-like protein 0.00146296 0.5 0.5
Leishmania major oxidoreductase-like protein 0.00146296 0.5 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.00146296 0.5 0.5
Trypanosoma cruzi oxidoreductase-like protein, putative 0.00146296 0.5 0.5
Leishmania major pteridine reductase 1 0.00146296 0.5 0.5
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.00146296 0.5 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.00146296 0.5 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.00146296 0.5 0.5
Onchocerca volvulus 0.00146296 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.4 uM Antiplasmodial activity against intraerythrocytic Plasmodium falciparum 3D7 infected in human erythrocytes in fresh RPMI-1640 culture medium assessed as parasite growth inhibition after 96 hrs by microscopic analysis ChEMBL. 24900746
IC50 (ADMET) = 23 uM Cytotoxicity against human Jurkat cells after 96 hrs by SYBR green assay in presence of pantothenic acid ChEMBL. 24900746
IC50 (functional) = 88 uM Antiplasmodial activity against intraerythrocytic Plasmodium falciparum 3D7 infected in human erythrocytes in fresh RPMI-1640 culture medium assessed as parasite growth inhibition after 96 hrs by microscopic analysis in presence of pantetheinase ChEMBL. 24900746

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 24900746

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

No literature references available for this target.

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