Detailed information for compound 1592043

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.454 | Formula: C22H28O7
  • H donors: 3 H acceptors: 3 LogP: 3.49 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2C[C@@H](C)[C@@H](C)[C@@H](c3c(c2c(c1OC)O)c(OC)c(c(c3)O)OC)O
  • InChi: 1S/C22H28O7/c1-10-7-12-8-15(26-3)21(28-5)19(25)16(12)17-13(18(24)11(10)2)9-14(23)20(27-4)22(17)29-6/h8-11,18,23-25H,7H2,1-6H3/t10-,11-,18+/m1/s1
  • InChiKey: MRKYWHWCKKOXEB-YRUZYCQGSA-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
Loa Loa (eye worm) hypothetical protein 0.0074 0.1045 0.1018
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0074 0.1045 0.1045
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0066 0.0851 0.0851
Brugia malayi Pre-SET motif family protein 0.0227 0.4839 0.4823
Echinococcus granulosus para nitrobenzyl esterase 0.0074 0.1045 0.1045
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0524 0.0496
Onchocerca volvulus 0.0074 0.1045 0.1818
Echinococcus multilocularis BC026374 protein (S09 family) 0.0074 0.1045 0.1018
Schistosoma mansoni hypothetical protein 0.0066 0.0851 0.0824
Loa Loa (eye worm) hypothetical protein 0.0074 0.1045 0.1018
Brugia malayi Carboxylesterase family protein 0.0436 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0524 0.0496
Brugia malayi Carboxylesterase family protein 0.0074 0.1045 0.1018
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0227 0.4839 0.4823
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0074 0.1045 0.5
Loa Loa (eye worm) carboxylesterase 0.0074 0.1045 0.1018
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0524 0.0524
Schistosoma mansoni hypothetical protein 0.0066 0.0851 0.0824
Brugia malayi Carboxylesterase family protein 0.0074 0.1045 0.1018
Loa Loa (eye worm) hypothetical protein 0.0074 0.1045 0.1018
Echinococcus multilocularis GPCR, family 2 0.0066 0.0851 0.0824
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0524 0.0496
Mycobacterium ulcerans carboxylesterase, LipT 0.0074 0.1045 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0168 0.3375 0.5098
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0074 0.1045 0.5
Echinococcus multilocularis acetylcholinesterase 0.0436 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0436 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.1045 0.1018
Onchocerca volvulus 0.0074 0.1045 0.1818
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0524 0.0496
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.003 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0436 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0142 0.2738 0.2717
Echinococcus multilocularis neuroligin 0.0074 0.1045 0.1018
Brugia malayi Carboxylesterase family protein 0.0074 0.1045 0.1018
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0074 0.1045 0.1018
Brugia malayi Latrophilin receptor protein 2 0.0066 0.0851 0.0824
Trichomonas vaginalis set domain proteins, putative 0.0259 0.5614 1
Onchocerca volvulus 0.0074 0.1045 0.1818
Echinococcus multilocularis acetylcholinesterase 0.0436 1 1
Loa Loa (eye worm) hypothetical protein 0.0436 1 1
Onchocerca volvulus 0.0074 0.1045 0.1818
Loa Loa (eye worm) hypothetical protein 0.0074 0.1045 0.1018
Loa Loa (eye worm) hypothetical protein 0.0173 0.3491 0.3472
Schistosoma mansoni hypothetical protein 0.0066 0.0851 0.0824
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0208 0.4364 0.4348
Schistosoma mansoni neuroligin 3 (S09 family) 0.0074 0.1045 0.1018
Echinococcus granulosus neuroligin 0.0074 0.1045 0.1045
Loa Loa (eye worm) hypothetical protein 0.0066 0.0851 0.0824
Brugia malayi hypothetical protein 0.0074 0.1045 0.1018
Loa Loa (eye worm) latrophilin receptor protein 2 0.0066 0.0851 0.0824
Loa Loa (eye worm) carboxylesterase 0.0074 0.1045 0.1018
Schistosoma mansoni hypothetical protein 0.0142 0.2738 0.2717
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0208 0.4364 0.4348
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0524 0.0524
Mycobacterium tuberculosis Carboxylesterase LipT 0.0074 0.1045 0.5
Schistosoma mansoni hypothetical protein 0.0318 0.7067 0.7058
Echinococcus granulosus geminin 0.0318 0.7067 0.7067
Onchocerca volvulus 0.0074 0.1045 0.1818
Schistosoma mansoni gliotactin 0.0074 0.1045 0.1018
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0066 0.0851 0.0824
Plasmodium vivax SET domain protein, putative 0.0033 0.003 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0074 0.1045 0.1018
Echinococcus granulosus BC026374 protein S09 family 0.0074 0.1045 0.1045
Schistosoma mansoni hypothetical protein 0.0066 0.0851 0.0824
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0066 0.0851 0.0824
Echinococcus multilocularis carboxylesterase 5A 0.0436 1 1
Echinococcus granulosus acetylcholinesterase 0.0436 1 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.4364 0.4348
Schistosoma mansoni acetylcholinesterase 0.0074 0.1045 0.1018
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0173 0.3491 0.3472
Brugia malayi Calcitonin receptor-like protein seb-1 0.0208 0.4364 0.4348
Echinococcus granulosus carboxylesterase 5A 0.0436 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0066 0.0851 0.0824
Loa Loa (eye worm) hypothetical protein 0.0142 0.2738 0.2717
Loa Loa (eye worm) hypothetical protein 0.0436 1 1
Schistosoma mansoni hypothetical protein 0.0318 0.7067 0.7058
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0074 0.1045 0.1018
Echinococcus granulosus acetylcholinesterase 0.0436 1 1
Echinococcus granulosus GPCR family 2 0.0066 0.0851 0.0851
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0524 0.0496
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0524 0.0496
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0074 0.1045 0.1018
Loa Loa (eye worm) carboxylesterase 0.0436 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.1045 0.1018
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0074 0.1045 0.1018
Echinococcus multilocularis para nitrobenzyl esterase 0.0074 0.1045 0.1018
Brugia malayi Carboxylesterase family protein 0.0074 0.1045 0.1018
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.003 0.003
Echinococcus multilocularis geminin 0.0318 0.7067 0.7058
Onchocerca volvulus 0.0259 0.5614 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0524 0.0496
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0066 0.0851 0.0851
Loa Loa (eye worm) hypothetical protein 0.0074 0.1045 0.1018

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 280.87 uM Cytotoxicity against human C8166 cells by MTT assay ChEMBL. 18278869

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.

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