Detailed information for compound 158521

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 544.641 | Formula: C31H36N4O5
  • H donors: 3 H acceptors: 4 LogP: 4.89 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)CN(C(=O)CN(C(=O)Nc1ccc(cc1)Oc1ccccc1)CC1CCCCC1)Cc1ccccc1
  • InChi: 1S/C31H36N4O5/c36-29(33-39)22-34(20-24-10-4-1-5-11-24)30(37)23-35(21-25-12-6-2-7-13-25)31(38)32-26-16-18-28(19-17-26)40-27-14-8-3-9-15-27/h1,3-5,8-11,14-19,25,39H,2,6-7,12-13,20-23H2,(H,32,38)(H,33,36)
  • InChiKey: JJAIMBOXMQASFF-UHFFFAOYSA-N  


Substructure search Similarity search

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
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0023 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0113 0.6347 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0036 0.0875 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0023 0 0.5
Echinococcus granulosus GPCR family 2 0.0036 0.0875 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0164 1 1
Mycobacterium tuberculosis Probable aminotransferase 0.0164 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0077 0.3814 0.601
Schistosoma mansoni hypothetical protein 0.0036 0.0875 0.2295
Schistosoma mansoni hypothetical protein 0.0077 0.3814 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0036 0.0875 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.3814 0.5371
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0036 0.0875 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0113 0.6347 1
Plasmodium falciparum ornithine aminotransferase 0.0023 0 0.5
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0023 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0164 1 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0164 1 1
Schistosoma mansoni hypothetical protein 0.0036 0.0875 0.2295
Schistosoma mansoni hypothetical protein 0.0036 0.0875 0.2295
Brugia malayi Latrophilin receptor protein 2 0.0036 0.0875 0.1379
Schistosoma mansoni hypothetical protein 0.0036 0.0875 0.2295
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0113 0.6347 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.6347 1
Plasmodium vivax ornithine aminotransferase, putative 0.0023 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.0875 0.1379
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0164 1 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0036 0.0875 1
Echinococcus multilocularis GPCR, family 2 0.0036 0.0875 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 125 uM Inhibitory activity against matrix metalloproteinase-2 (MMP-2). ChEMBL. 10522699
IC50 (binding) = 125 uM Inhibitory activity against matrix metalloproteinase-2 (MMP-2). ChEMBL. 10522699

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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