Detailed information for compound 1122593

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 288.295 | Formula: C16H16O5
  • H donors: 1 H acceptors: 3 LogP: 0.31 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OCC2=C[C@@H]3C4[C@](C2=C1)(C)C=C[C@@H]([C@]4(C)C(=O)O3)O
  • InChi: 1S/C16H16O5/c1-15-4-3-11(17)16(2)13(15)10(21-14(16)19)5-8-7-20-12(18)6-9(8)15/h3-6,10-11,13,17H,7H2,1-2H3/t10-,11+,13?,15-,16+/m1/s1
  • InChiKey: HBGYEPXELMLLBL-QSGGJWILSA-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
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0102701 1 1
Giardia lamblia Cathepsin B precursor 0.0044614 0 0.5
Toxoplasma gondii cathepsin B 0.0044614 0 0.5
Trypanosoma brucei cysteine peptidase C (CPC) 0.0044614 0 0.5
Giardia lamblia Cathepsin B precursor 0.0044614 0 0.5
Echinococcus multilocularis cathepsin b 0.0102701 1 0.5
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0044614 0 0.5
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0102701 1 1
Echinococcus multilocularis cathepsin b 0.0102701 1 0.5
Echinococcus granulosus cathepsin b 0.0102701 1 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0102701 1 1
Giardia lamblia Cathepsin B precursor 0.0044614 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0102701 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0102701 1 1
Echinococcus granulosus cathepsin b 0.0102701 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0044614 0 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0102701 1 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0102701 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 32 ng/ml Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 assessed as LDH activity after 72 hrs by malstat reagent method ChEMBL. 19928902
IC50 (functional) = 43 ng/ml Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 assessed as LDH activity after 72 hrs by malstat reagent method ChEMBL. 19928902
IC50 (functional) = 0.12 ug ml-1 Cytotoxicity against human SK-MEL cells after 48 hrs by neutral red dye staining ChEMBL. 19928902
IC50 (functional) = 0.6 ug ml-1 Cytotoxicity against human KB cells after 48 hrs by neutral red dye staining ChEMBL. 19928902
IC50 (functional) = 1.1 ug ml-1 Cytotoxicity against human SKOV3 cells after 48 hrs by neutral red dye staining ChEMBL. 19928902
IC50 (functional) = 1.2 ug ml-1 Cytotoxicity against human BT549 cells after 48 hrs by neutral red dye staining ChEMBL. 19928902

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19928902
Plasmodium falciparum ChEMBL23 19928902

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.

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