Detailed information for compound 1175557

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 630.507 | Formula: C29H26O16
  • H donors: 1 H acceptors: 7 LogP: 1.96 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1c(OC(=O)C)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)O
  • InChi: 1S/C29H26O16/c1-9-21(40-11(3)31)25(41-12(4)32)26(42-13(5)33)29(38-9)43-16-7-14-18-19-15(27(35)44-23(18)20(16)34)8-17(39-10(2)30)22(37-6)24(19)45-28(14)36/h7-9,21,25-26,29,34H,1-6H3/t9-,21-,25+,26+,29-/m0/s1
  • InChiKey: LJEVVVVGGOFJIO-PCRZXULGSA-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
Mycobacterium tuberculosis Possible nitrate/nitrite response transcriptional regulatory protein NarL 0.0624 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0 0.5
Toxoplasma gondii ABC1 family protein 0.0041 0 0.5
Mycobacterium ulcerans two component transcriptional regulator 0.0624 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0192 0.0804
Mycobacterium ulcerans nitrate/nitrite response regulator protein NarL 0.0624 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0 0.5
Leishmania major hypothetical protein, conserved 0.0041 0 0.5
Mycobacterium ulcerans two component transcriptional regulatory protein DevR 0.0624 1 1
Trichomonas vaginalis esterase, putative 0.0041 0 0.5
Mycobacterium ulcerans putative regulatory protein 0.0624 1 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein (LuxR-family) 0.0624 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0192 0.0804
Mycobacterium tuberculosis Possible two component transcriptional regulatory protein (probably LuxR-family) 0.0624 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0192 0.0804
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0 0.5
Schistosoma mansoni hypothetical protein 0.0181 0.2394 1
Plasmodium vivax hypothetical protein, conserved 0.0041 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0265 0.3834 0.3834
Onchocerca volvulus 0.0041 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0192 0.0804
Schistosoma mansoni hypothetical protein 0.0181 0.2394 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0192 0.0804
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0192 1
Trypanosoma brucei hypothetical protein, conserved 0.0041 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0624 1 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein (probably LuxR/UhpA-family) 0.0624 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0192 0.0804
Mycobacterium ulcerans hypothetical protein 0.0624 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0192 0.0804
Echinococcus multilocularis geminin 0.0181 0.2394 1
Onchocerca volvulus 0.0041 0 0.5
Echinococcus granulosus geminin 0.0181 0.2394 1
Mycobacterium tuberculosis Possible transcriptional regulatory protein 0.0624 1 1
Onchocerca volvulus 0.0041 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0192 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 5 ug ml-1 Cytotoxicity against human Lu1 cells after 72 hrs by sulforhodamine B assay ChEMBL. 18271551
ED50 (functional) > 5 ug ml-1 Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B assay ChEMBL. 18271551
ED50 (functional) > 5 ug ml-1 Cytotoxicity against human Col2 cells after 72 hrs by sulforhodamine B assay ChEMBL. 18271551
ED50 (functional) > 5 ug ml-1 Cytotoxicity against human KB cells after 72 hrs by sulforhodamine B assay ChEMBL. 18271551
ED50 (functional) > 5 ug ml-1 Cytotoxicity against mouse P388 cells after 72 hrs by sulforhodamine B assay ChEMBL. 18271551
Inhibition (binding) = 51 % Inhibition of HIV1 reverse transcriptase at 200 ug/ml ChEMBL. 18271551

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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