Detailed information for compound 1187230

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.517 | Formula: C28H27NO6
  • H donors: 2 H acceptors: 4 LogP: 4.76 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(Cn1cc(c2c1ccc(c2)C(=O)O)C(=O)C(C)C)COc1ccc(cc1)Oc1ccccc1
  • InChi: 1S/C28H27NO6/c1-18(2)27(31)25-16-29(26-13-8-19(28(32)33)14-24(25)26)15-20(30)17-34-21-9-11-23(12-10-21)35-22-6-4-3-5-7-22/h3-14,16,18,20,30H,15,17H2,1-2H3,(H,32,33)
  • InChiKey: BOEJDYFVYZETDG-UHFFFAOYSA-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 Probable lipase LipE 0.0036 0.0115 0.0115
Schistosoma mansoni hypothetical protein 0.0122 0.4555 0.6187
Loa Loa (eye worm) inositol-1 0.0037 0.0201 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0201 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0115 0.0115
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0201 1
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0115 0.5
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0115 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.4555 0.6187
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0201 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0115 0.0115
Mycobacterium leprae Probable lipase LipE 0.0036 0.0115 1
Brugia malayi Inositol-1 0.0037 0.0201 1
Schistosoma mansoni hypothetical protein 0.0176 0.7292 1
Onchocerca volvulus 0.0036 0.0115 0.5
Schistosoma mansoni thyroid hormone receptor 0.0143 0.5596 0.7638
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.0201 1
Schistosoma mansoni hypothetical protein 0.0176 0.7292 1
Echinococcus granulosus geminin 0.0176 0.7292 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.4555 0.6187
Schistosoma mansoni inositol monophosphatase 0.0037 0.0201 0.0121
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0201 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.0201 1
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0115 0.0115
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0201 1
Echinococcus multilocularis geminin 0.0176 0.7292 1
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0115 0.0115
Echinococcus multilocularis thyroid hormone receptor alpha 0.0143 0.5596 0.7638
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0115 0.0115
Mycobacterium tuberculosis Conserved protein 0.0036 0.0115 0.0115
Schistosoma mansoni inositol monophosphatase 0.0037 0.0201 0.0121
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0201 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0115 0.0115
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0201 1
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0201 0.0121
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0201 1
Onchocerca volvulus 0.0036 0.0115 0.5
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0115 0.0115
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0201 1
Schistosoma mansoni thyroid hormone receptor 0.0143 0.5596 0.7638
Mycobacterium tuberculosis Conserved protein 0.0036 0.0115 0.0115
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0201 0.0121
Onchocerca volvulus 0.0036 0.0115 0.5

Activities

Activity type Activity value Assay description Source Reference
Drug uptake (ADMET) = 0.3 ug ml-1 Drug level in C57Bl6 mouse plasma at 100 mg/kg, po after 2 hrs by UV-reverse phase HPLC analysis ChEMBL. 20583844
Drug uptake (ADMET) = 0.5 ug ml-1 Drug level in C57Bl6 mouse plasma at 10 mg/kg, iv after 30 mins by UV-reverse phase HPLC analysis ChEMBL. 20583844
Drug uptake (ADMET) = 1.7 ug ml-1 Drug level in C57Bl6 mouse plasma at 100 mg/kg, po after 1 hr by UV-reverse phase HPLC analysis ChEMBL. 20583844
Drug uptake (ADMET) = 6.2 ug ml-1 Drug level in C57Bl6 mouse plasma at 10 mg/kg, iv after 5 mins by UV-reverse phase HPLC analysis ChEMBL. 20583844
Drug uptake (ADMET) = 34 ug ml-1 Drug level in C57Bl6 mouse plasma at 10 mg/kg, po after 2 hrs by UV-reverse phase HPLC analysis ChEMBL. 20583844
Drug uptake (ADMET) = 42 ug ml-1 Drug level in C57Bl6 mouse plasma at 10 mg/kg, po after 1 hr by UV-reverse phase HPLC analysis ChEMBL. 20583844

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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