Detailed information for compound 1816788

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 642.673 | Formula: C31H34N2O11S
  • H donors: 2 H acceptors: 3 LogP: 3.88 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(c(c1)OC)S(=O)(=O)NC(=O)N[C@H]1[C@H]2COC[C@@H]2[C@@H](c2c1cc1OCOc1c2)c1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C31H34N2O11S/c1-37-17-6-7-27(24(10-17)38-2)45(35,36)33-31(34)32-29-19-12-23-22(43-15-44-23)11-18(19)28(20-13-42-14-21(20)29)16-8-25(39-3)30(41-5)26(9-16)40-4/h6-12,20-21,28-29H,13-15H2,1-5H3,(H2,32,33,34)/t20-,21-,28+,29+/m0/s1
  • InChiKey: XUISQLFLBRSONN-KDOVTMOGSA-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
Giardia lamblia Encystation-specific protease 0.0237 0.3337 0.3337
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0157 0.1964 0.1964
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0144 0.1728 0.4087
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0388 0.5926 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0385 0.5877 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.1235 0.1705
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0237 0.3337 0.3337
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0242 0.3412 0.5312
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0208 0.284 0.7993
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0127 0.144 0.3077
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0242 0.3412 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0242 0.3412 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0385 0.5877 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0242 0.3412 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0242 0.3412 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0242 0.3412 0.5312
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0237 0.3337 0.3337
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0626 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0094 0.0868 0.107
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0076 0.0563 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0191 0.2535 0.3677
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0191 0.2535 0.3677
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0626 1 1
Entamoeba histolytica hypothetical protein 0.0208 0.284 0.7993
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0232 0.3246 0.9418
Toxoplasma gondii cathepsin CPC1 0.0626 1 1
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0626 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0242 0.3412 0.5312
Toxoplasma gondii preprocathepsin c precursor, putative 0.0626 1 1
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0626 1 1
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0626 1 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.144 0.2124
Loa Loa (eye worm) phosphatidylinositol 3 0.0352 0.5305 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0385 0.5877 0.5631
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0076 0.0563 0.055

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 12.02 uM Cytotoxicity against human KB cells after 72 hrs by sulforhodamine B assay ChEMBL. 24332656

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24332656

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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