Detailed information for compound 1510424

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 625.747 | Formula: C32H51NO11
  • H donors: 0 H acceptors: 4 LogP: 4.7 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H]1OC(=O)O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)C(=O)[C@@H]([C@H]([C@@]2(O[C@H]([C@@H]1C)[C@H](C)C2)C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1OC(=O)C)N(C)C)C
  • InChi: 1S/C32H51NO11/c1-12-22-32(9,44-30(37)40-22)27-19(6)24-15(2)14-31(8,43-24)26(17(4)23(35)18(5)28(36)41-27)42-29-25(39-20(7)34)21(33(10)11)13-16(3)38-29/h15-19,21-22,24-27,29H,12-14H2,1-11H3/t15-,16-,17+,18-,19+,21+,22-,24+,25-,26-,27-,29+,31-,32-/m1/s1
  • InChiKey: MERKJWTYESZTBB-VWCIMHLBSA-N  

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
Echinococcus multilocularis hypothetical protein 0.0205 0.4886 0.3686
Trypanosoma brucei alpha tubulin 0.0205 0.4886 0.3686
Loa Loa (eye worm) tubulin alpha chain 0.0205 0.4886 0.4886
Schistosoma mansoni tubulin subunit alpha 0.0205 0.4886 0.3686
Leishmania major alpha tubulin 0.0205 0.4886 0.3686
Echinococcus multilocularis tubulin subunit TubB 0.0205 0.4886 0.3686
Loa Loa (eye worm) tubulin alpha 2 0.0139 0.1137 0.1137
Trichomonas vaginalis tubulin beta chain, putative 0.0205 0.4886 0.4886
Giardia lamblia Alpha-tubulin 0.0205 0.4886 0.3686
Giardia lamblia Alpha-tubulin 0.0205 0.4886 0.3686
Leishmania major alpha tubulin 0.0205 0.4886 0.3686
Echinococcus granulosus tubulin subunit TubB 0.0205 0.4886 0.3686
Leishmania major alpha tubulin 0.0205 0.4886 0.3686
Trichomonas vaginalis tubulin beta chain, putative 0.0205 0.4886 0.4886
Loa Loa (eye worm) tubulin alpha chain 0.0205 0.4886 0.4886
Trypanosoma brucei alpha tubulin 0.0205 0.4886 0.3686
Schistosoma mansoni alpha tubulin 0.0205 0.4886 0.3686
Schistosoma mansoni tubulin subunit alpha 0.0205 0.4886 0.3686
Loa Loa (eye worm) alpha-tubulin 0.0205 0.4886 0.4886
Trichomonas vaginalis tubulin alpha chain, putative 0.0152 0.1901 0.1901
Echinococcus multilocularis tubulin alpha chain 0.0205 0.4886 0.3686
Loa Loa (eye worm) hypothetical protein 0.0205 0.4886 0.4886
Echinococcus multilocularis tubulin alpha chain 0.0205 0.4886 0.3686
Plasmodium vivax tubulin alpha chain, putative 0.0205 0.4886 0.3686
Echinococcus granulosus tubulin alpha chain 0.0205 0.4886 0.3686
Trichomonas vaginalis tubulin epsilon chain, putative 0.0205 0.4886 0.4886
Echinococcus granulosus alpha tubulin 0.0205 0.4886 0.3686
Echinococcus multilocularis tubulin alpha chain 0.0205 0.4886 0.3686
Echinococcus granulosus Tubulin alpha 1 chain 0.0205 0.4886 0.3686
Plasmodium vivax tubulin alpha chain, putative 0.0205 0.4886 0.3686
Echinococcus multilocularis Tubulin alpha 1 chain 0.0205 0.4886 0.3686
Leishmania major alpha tubulin 0.0205 0.4886 0.3686
Leishmania major alpha tubulin 0.0205 0.4886 0.3686
Brugia malayi Tubulin alpha-2 chain 0.0205 0.4886 0.3686
Leishmania major alpha tubulin 0.0205 0.4886 0.3686
Echinococcus multilocularis tubulin alpha 3 chain 0.0205 0.4886 0.3686
Echinococcus multilocularis Tubulin alpha 1 chain 0.0205 0.4886 0.3686
Trichomonas vaginalis tubulin beta chain, putative 0.0205 0.4886 0.4886
Loa Loa (eye worm) tubulin gamma chain 0.0152 0.1901 0.1901
Echinococcus multilocularis Tubulin alpha 1 chain 0.0205 0.4886 0.3686
Leishmania major alpha tubulin 0.0205 0.4886 0.3686
Leishmania major alpha tubulin 0.0205 0.4886 0.3686
Brugia malayi tubulin alpha chain - mouse 0.0205 0.4886 0.3686
Trichomonas vaginalis tubulin beta chain, putative 0.0205 0.4886 0.4886
Echinococcus multilocularis tubulin alpha 3 chain 0.0205 0.4886 0.3686
Trichomonas vaginalis tubulin gamma chain, putative 0.0152 0.1901 0.1901
Brugia malayi Tubulin alpha chain 0.0205 0.4886 0.3686
Echinococcus granulosus tubulin alpha 3 chain 0.0205 0.4886 0.3686
Echinococcus granulosus tubulin alpha 1C chain 0.0205 0.4886 0.3686
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0139 0.1137 0.1137
Leishmania major alpha tubulin 0.0205 0.4886 0.3686
Schistosoma mansoni alpha tubulin 0.0205 0.4886 0.3686
Entamoeba histolytica tubulin alpha-1 chain 0.0205 0.4886 0.3686
Loa Loa (eye worm) alpha-tubulin 0.0205 0.4886 0.4886
Echinococcus granulosus tubulin alpha chain 0.0205 0.4886 0.3686
Entamoeba histolytica tubulin alpha chain, putative 0.0205 0.4886 0.3686
Trypanosoma brucei alpha tubulin 0.0205 0.4886 0.3686
Schistosoma mansoni tubulin subunit alpha 0.0205 0.4886 0.3686
Brugia malayi Tubulin alpha-2 chain 0.0205 0.4886 0.3686
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0205 0.4886 0.4886
Trichomonas vaginalis tubulin gamma chain, putative 0.0152 0.1901 0.1901
Plasmodium falciparum alpha tubulin 1 0.0205 0.4886 0.3686
Echinococcus multilocularis tubulin alpha 1C chain 0.0205 0.4886 0.3686
Echinococcus granulosus peroxisome assembly protein 26 0.0205 0.4886 0.3686
Loa Loa (eye worm) tubulin alpha 2 0.0139 0.1137 0.1137
Echinococcus multilocularis tubulin alpha 1C chain 0.0205 0.4886 0.3686
Echinococcus multilocularis peroxisome assembly protein 26 0.0205 0.4886 0.3686
Echinococcus granulosus tubulin alpha 3 chain 0.0205 0.4886 0.3686
Trichomonas vaginalis tubulin beta chain, putative 0.0205 0.4886 0.4886
Toxoplasma gondii alpha-tubulin I, putative 0.0205 0.4886 0.3686
Trypanosoma cruzi alpha tubulin, putative 0.0205 0.4886 0.3686
Loa Loa (eye worm) hypothetical protein 0.0139 0.1137 0.1137
Echinococcus granulosus tubulin alpha chain 0.0205 0.4886 0.3686
Toxoplasma gondii alpha tubulin TUBA1 0.0205 0.4886 0.3686
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0139 0.1137 0.1137
Loa Loa (eye worm) tubulin alpha-2 chain 0.0205 0.4886 0.4886
Brugia malayi tubulin alpha-2 chain 0.0205 0.4886 0.3686
Brugia malayi alpha-tubulin 0.0205 0.4886 0.3686
Echinococcus multilocularis tubulin alpha chain 0.0205 0.4886 0.3686
Leishmania major alpha tubulin 0.0205 0.4886 0.3686
Echinococcus granulosus tubulin alpha 1C chain 0.0205 0.4886 0.3686
Trypanosoma brucei alpha tubulin 0.0205 0.4886 0.3686
Plasmodium falciparum alpha tubulin 2 0.0205 0.4886 0.3686
Echinococcus granulosus Tubulin alpha 1 chain 0.0205 0.4886 0.3686
Echinococcus granulosus Tubulin alpha 1 chain 0.0205 0.4886 0.3686
Trichomonas vaginalis tubulin epsilon chain, putative 0.0205 0.4886 0.4886
Leishmania major alpha tubulin 0.0205 0.4886 0.3686
Leishmania major alpha tubulin 0.0205 0.4886 0.3686
Echinococcus multilocularis tubulin alpha chain 0.0205 0.4886 0.3686
Trichomonas vaginalis tubulin beta chain, putative 0.0205 0.4886 0.4886
Echinococcus granulosus tubulin alpha chain 0.0205 0.4886 0.3686
Schistosoma mansoni alpha tubulin 0.0205 0.4886 0.3686
Echinococcus granulosus tubulin alpha chain 0.0205 0.4886 0.3686

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) > 100 uM Cytotoxicity against human THP1 cells using cell count reagent SF ChEMBL. 21524580
ED50 (functional) = 27.9 uM Immunomodulatory activity in human THP1 cells assessed as differentiation of monocyte to macrophage after 4 days by MTT assay ChEMBL. 21524580

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

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.