Detailed information for compound 171560

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.545 | Formula: C26H33NO4
  • H donors: 0 H acceptors: 0 LogP: 4.94 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1C(O[C@H]2[C@@]34[C@H]1CC[C@@H]([C@H]4CC[C@](O2)(OO3)C)C)c1cccn1Cc1ccccc1
  • InChi: 1S/C26H33NO4/c1-17-11-12-21-18(2)23(22-10-7-15-27(22)16-19-8-5-4-6-9-19)28-24-26(21)20(17)13-14-25(3,29-24)30-31-26/h4-10,15,17-18,20-21,23-24H,11-14,16H2,1-3H3/t17-,18-,20+,21+,23?,24-,25-,26-/m1/s1
  • InChiKey: LCLDDRCUMLQVGV-BVSAWSRWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.4592 0.6234 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.4489 0.6048 0.6048
Loa Loa (eye worm) phosphatidylinositol 3 0.1309 0.0297 0.0343
Loa Loa (eye worm) hypothetical protein 0.2618 0.2665 0.308
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.4592 0.6234 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.3846 0.4885 0.7608
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.1475 0.0597 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.3448 0.4166 0.6332
Schistosoma mansoni inositol transporter 0.4489 0.6048 0.6048
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.4426 0.5934 0.9468
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1475 0.0597 0.0957
Echinococcus granulosus sodium:glucose cotransporter 0.4489 0.6048 0.6048
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.4592 0.6234 1
Onchocerca volvulus 0.1145 0 0.5
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.4592 0.6234 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1873 0.1316 0.1276
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.2618 0.2665 0.4274
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.2703 0.2817 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.3448 0.4166 0.6332
Loa Loa (eye worm) phosphatidylinositol 3 0.5928 0.8651 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.4489 0.6048 0.6048
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.6674 1 1
Echinococcus granulosus solute carrier family 5 0.4489 0.6048 0.6048
Schistosoma mansoni inositol transporter 0.4489 0.6048 0.6048
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.1475 0.0597 0.0597
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.1475 0.0597 0.0505
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.2618 0.2665 0.2665
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.4592 0.6234 1
Echinococcus multilocularis solute carrier family 5 0.4489 0.6048 0.6048
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.2618 0.2665 0.2665
Loa Loa (eye worm) hypothetical protein 0.1973 0.1498 0.1731
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.4592 0.6234 1
Echinococcus multilocularis sodium:glucose cotransporter 2 0.4489 0.6048 0.6048
Echinococcus granulosus sodium:myo inositol cotransporter 0.4489 0.6048 0.6048
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.1145 0 0.5
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.2082 0.1694 0.2718
Entamoeba histolytica hypothetical protein 0.3846 0.4885 0.7608
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.6674 1 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.4592 0.6234 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 16 nM Antimalarial activity against the chloroquine sensitive NF54 strain of Plasmodium falciparum ChEMBL. 9925735

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.