Detailed information for compound 430979

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 350.449 | Formula: C20H30O5
  • H donors: 4 H acceptors: 4 LogP: 0.77 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=C1[C@@H]2CC[C@@H]3[C@]([C@@H]1O)(C2)[C@@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C
  • InChi: 1S/C20H30O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h11-16,21-24H,1,4-9H2,2-3H3/t11-,12+,13+,14-,15-,16+,18-,19+,20+/m1/s1
  • InChiKey: AKWSRPMOQMFLAT-PDRVHCSOSA-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
Loa Loa (eye worm) hypothetical protein 0.0153 0.1313 0.0545
Echinococcus multilocularis acetylcholinesterase 0.0907 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0907 1 1
Brugia malayi hypothetical protein 0.0153 0.1313 0.1313
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0153 0.1313 0.1313
Mycobacterium tuberculosis Carboxylesterase LipT 0.0153 0.1313 0.5
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.011 0.0812 0.5
Brugia malayi Carboxylesterase family protein 0.0153 0.1313 0.1313
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.011 0.0812 0.5
Echinococcus granulosus dual specificity 0.011 0.0812 0.0812
Giardia lamblia Kinase, CMGC DYRK 0.011 0.0812 0.5
Schistosoma mansoni hypothetical protein 0.0141 0.1171 0.1171
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.011 0.0812 0.5
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.011 0.0812 0.5
Echinococcus granulosus neuroligin 0.0153 0.1313 0.1313
Echinococcus multilocularis para nitrobenzyl esterase 0.0153 0.1313 0.1313
Echinococcus multilocularis acetylcholinesterase 0.0907 1 1
Loa Loa (eye worm) haspin protein kinase 0.0141 0.1171 0.0391
Echinococcus multilocularis dual specificity 0.011 0.0812 0.0812
Loa Loa (eye worm) hypothetical protein 0.0153 0.1313 0.0545
Mycobacterium ulcerans carboxylesterase, LipT 0.0153 0.1313 0.5
Schistosoma mansoni acetylcholinesterase 0.0153 0.1313 0.1313
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0141 0.1171 0.1171
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0153 0.1313 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.1313 0.0545
Loa Loa (eye worm) haspin protein kinase 0.0142 0.1182 0.0403
Echinococcus granulosus acetylcholinesterase 0.0907 1 1
Onchocerca volvulus 0.0153 0.1313 0.5
Entamoeba histolytica protein kinase, putative 0.011 0.0812 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0153 0.1313 0.1313
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0153 0.1313 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0153 0.1313 0.1313
Loa Loa (eye worm) haspin protein kinase 0.0141 0.1171 0.0391
Echinococcus granulosus acetylcholinesterase 0.0907 1 1
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.011 0.0812 0.0812
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0153 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.0153 0.1313 0.0545
Brugia malayi hypothetical protein 0.0141 0.1171 0.1171
Loa Loa (eye worm) carboxylesterase 0.0907 1 1
Echinococcus multilocularis neuroligin 0.0153 0.1313 0.1313
Echinococcus granulosus carboxylesterase 5A 0.0907 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.1313 0.0545
Brugia malayi Carboxylesterase family protein 0.0907 1 1
Echinococcus multilocularis dual specificity 0.011 0.0812 0.0812
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0141 0.1171 0.1171
Onchocerca volvulus 0.0153 0.1313 0.5
Onchocerca volvulus 0.0153 0.1313 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.1313 0.0545
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0153 0.1313 0.1313
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0153 0.1313 1
Brugia malayi Carboxylesterase family protein 0.0153 0.1313 0.1313
Echinococcus granulosus dual specificity 0.011 0.0812 0.0812
Brugia malayi Carboxylesterase family protein 0.0153 0.1313 0.1313
Echinococcus multilocularis BC026374 protein (S09 family) 0.0153 0.1313 0.1313
Echinococcus granulosus serine:threonine protein kinase haspin 0.0141 0.1171 0.1171
Brugia malayi Carboxylesterase family protein 0.0153 0.1313 0.1313
Echinococcus granulosus serine:threonine protein kinase haspin 0.0141 0.1171 0.1171
Onchocerca volvulus 0.0153 0.1313 0.5
Onchocerca volvulus 0.0153 0.1313 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0153 0.1313 0.1313
Echinococcus granulosus para nitrobenzyl esterase 0.0153 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.0907 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0153 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.0153 0.1313 0.0545
Loa Loa (eye worm) acetylcholinesterase 1 0.0907 1 1
Echinococcus granulosus dual specificity 0.011 0.0812 0.0812
Echinococcus multilocularis dual specificity 0.011 0.0812 0.0812
Loa Loa (eye worm) hypothetical protein 0.0907 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0907 1 1
Entamoeba histolytica protein kinase domain containing protein 0.011 0.0812 1
Schistosoma mansoni serine/threonine protein kinase 0.011 0.0812 0.0812
Brugia malayi GSG2 0.0141 0.1171 0.1171
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0153 0.1313 0.1313
Echinococcus granulosus serine:threonine protein kinase haspin 0.0141 0.1171 0.1171
Loa Loa (eye worm) carboxylesterase 0.0153 0.1313 0.0545
Trichomonas vaginalis spcc417.12 protein, putative 0.0153 0.1313 1
Schistosoma mansoni gliotactin 0.0153 0.1313 0.1313
Loa Loa (eye worm) carboxylesterase 0.0153 0.1313 0.0545

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 ug ml-1 Cytotoxicity against human K562 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) > 100 ug ml-1 Cytotoxicity against human A549 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) > 100 ug ml-1 Cytotoxicity against human DU145 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) > 100 ug ml-1 Cytotoxicity against human MCF7 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) > 100 ug ml-1 Cytotoxicity against human K562 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) > 100 ug ml-1 Cytotoxicity against human A549 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) > 100 ug ml-1 Cytotoxicity against human DU145 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) > 100 ug ml-1 Cytotoxicity against human MCF7 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) > 200 ug ml-1 Cytotoxicity against human OVCA2780 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663

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.