Detailed information for compound 436552

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 586.374 | Formula: C23H27IN2O8
  • H donors: 6 H acceptors: 8 LogP: 0.94 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=O)C1=C(O)[C@H](C2[C@](C1=O)(O)C(=C1C(C2)[C@](C)(O)c2c(C1=O)c(O)ccc2)O)[N+](C)(C)C.[I-]
  • InChi: 1S/C23H26N2O8.HI/c1-22(32)9-6-5-7-12(26)13(9)17(27)14-10(22)8-11-16(25(2,3)4)18(28)15(21(24)31)20(30)23(11,33)19(14)29;/h5-7,10-11,16,32-33H,8H2,1-4H3,(H4-,24,26,27,28,29,30,31);1H/t10?,11?,16-,22+,23-;/m0./s1
  • InChiKey: HOAKXOLFZXBTCB-UEUJIKQLSA-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
Onchocerca volvulus 0.0248 0.3975 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0454 0.9728 1
Echinococcus granulosus tissue type plasminogen activator 0.0248 0.3975 0.4086
Echinococcus granulosus peroxidasin 0.0129 0.0633 0.065
Leishmania major hypothetical protein, conserved 0.0248 0.3975 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0454 0.9728 1
Schistosoma mansoni lipoxygenase 0.0454 0.9728 0.9728
Schistosoma mansoni peroxidasin 0.0129 0.0633 0.0633
Schistosoma mansoni lipoxygenase 0.0317 0.5906 0.5906
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0248 0.3975 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0248 0.3975 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0248 0.3975 1
Brugia malayi Kringle domain containing protein 0.0248 0.3975 1
Echinococcus multilocularis tissue type plasminogen activator 0.0248 0.3975 0.4086
Schistosoma mansoni peroxidasin 0.0129 0.0633 0.0633
Schistosoma mansoni hypothetical protein 0.0248 0.3975 0.3975
Toxoplasma gondii kringle domain-containing protein 0.0248 0.3975 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0248 0.3975 0.5
Echinococcus multilocularis peroxidasin 0.0129 0.0633 0.065
Loa Loa (eye worm) hypothetical protein 0.0248 0.3975 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0357 0.7026 0.7026
Brugia malayi Protein kinase domain containing protein 0.0248 0.3975 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Inhibition of IL1beta-induced MMP13 production in human SW1353 cells at 50 uM ChEMBL. 17267227
Activity (functional) 0 Reduction of IL1beta plus AMPA-induced proteoglycan degradation in rabbit articular cartilage at 200 uM relative to control ChEMBL. 17267227
IC50 (binding) = 110 uM Inhibition of human MMP8 ChEMBL. 17267227
IC50 (binding) = 110 uM Inhibition of human MMP8 ChEMBL. 17267227
IC50 (binding) = 120 uM Inhibition of human MMP13 ChEMBL. 17267227
IC50 (binding) = 120 uM Inhibition of human MMP13 ChEMBL. 17267227
IC50 (binding) = 140 uM Inhibition of human MMP2 ChEMBL. 17267227
IC50 (binding) = 140 uM Inhibition of human MMP2 ChEMBL. 17267227
IC50 (binding) = 150 uM Inhibition of human MMP3 ChEMBL. 17267227
IC50 (binding) = 150 uM Inhibition of human MMP3 ChEMBL. 17267227

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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