Detailed information for compound 411098

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 662.85 | Formula: C37H58O10
  • H donors: 4 H acceptors: 6 LogP: 4.19 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)O[C@H]([C@@H]1OC1(C)C)C[C@H]([C@@H]1C(=O)[C@H]([C@@]2([C@@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H](C2(C)C)O[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)C)O)C
  • InChi: 1S/C37H58O10/c1-18(15-21(45-19(2)38)30-33(5,6)47-30)25-27(41)29(43)35(8)23-10-9-22-32(3,4)24(46-31-28(42)26(40)20(39)16-44-31)11-12-36(22)17-37(23,36)14-13-34(25,35)7/h18,20-26,28-31,39-40,42-43H,9-17H2,1-8H3/t18?,20-,21+,22+,23+,24+,25+,26+,28-,29+,30-,31+,34-,35-,36-,37+/m1/s1
  • InChiKey: IHEJMZHKJYHVFF-NPQRBULMSA-N  

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
Brugia malayi Trypsin family protein 0.0414 0.4203 1
Onchocerca volvulus 0.0315 0.1935 0.4603
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0342 0.2566 0.6106
Echinococcus granulosus laminin 0.0342 0.2566 0.5407
Brugia malayi GCC2 and GCC3 family protein 0.0242 0.0277 0.066
Onchocerca volvulus Arrow homolog 0.0342 0.2566 0.6106
Brugia malayi Calcium binding EGF domain containing protein 0.0342 0.2566 0.6106
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0342 0.2566 0.2566
Loa Loa (eye worm) hypothetical protein 0.0342 0.2566 0.2566
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0438 0.4746 0.4746
Loa Loa (eye worm) hypothetical protein 0.0414 0.4203 0.4203
Echinococcus multilocularis fibrillin 1 0.0342 0.2566 0.5407
Brugia malayi Fibulin-1 precursor 0.0342 0.2566 0.6106
Plasmodium vivax apical sushi protein, putative 0.023 0 0.5
Echinococcus granulosus Tolloid protein 1 0.0438 0.4746 1
Onchocerca volvulus 0.0414 0.4203 1
Echinococcus multilocularis laminin 0.0342 0.2566 0.5407
Loa Loa (eye worm) hypothetical protein 0.0438 0.4746 0.4746
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0438 0.4746 0.7436
Toxoplasma gondii calcium binding egf domain-containing protein 0.0342 0.2566 1
Echinococcus multilocularis Tolloid protein 1 0.0438 0.4746 1
Schistosoma mansoni egf-like domain protein 0.0342 0.2566 0.4021
Toxoplasma gondii calcium binding egf domain-containing protein 0.0342 0.2566 1
Loa Loa (eye worm) hypothetical protein 0.0242 0.0277 0.0277
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0509 0.6383 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0414 0.4203 0.6585
Plasmodium falciparum apical sushi protein 0.023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0342 0.2566 0.2566
Loa Loa (eye worm) hypothetical protein 0.0414 0.4203 0.4203
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0342 0.2566 0.2566
Loa Loa (eye worm) hypothetical protein 0.0342 0.2566 0.2566

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Cytotoxicity against Vero cells upto 25 ug/mL by neutral red assay ChEMBL. 17253859
Activity (ADMET) 0 Cytotoxicity against LLC-PK1 cells upto 25 ug/mL by neutral red assay ChEMBL. 17253859
Activity (ADMET) 0 Cytotoxicity against SK-MEL cells upto 25 ug/mL by neutral red assay ChEMBL. 17253859
Activity (ADMET) 0 Cytotoxicity against KB cells upto 25 ug/mL by neutral red assay ChEMBL. 17253859
Activity (ADMET) 0 Cytotoxicity against BT549 cells upto 25 ug/mL by neutral red assay ChEMBL. 17253859
Activity (ADMET) 0 Cytotoxicity against SKOV3 cells upto 25 ug/mL by neutral red assay ChEMBL. 17253859
Activity (functional) 0 Antioxidant activity in HL60 cells by DCFH-DA method upto 20ug/mL ChEMBL. 17253859
Activity (binding) 0 Inhibition of activation of human complement ChEMBL. 17253859
Activity (binding) 0 Activity against human ERalpha expressed in recombinant yeast cells upto 500 ug/mL ChEMBL. 17253859

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.

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