Detailed information for compound 458883

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 620.266 | Formula: C27H25Br2O5P
  • H donors: 0 H acceptors: 1 LogP: 6.53 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1Br)COP(=O)(Cc1cccc2c1cccc2)OCc1ccc(c(c1)Br)OC
  • InChi: 1S/C27H25Br2O5P/c1-31-26-12-10-19(14-24(26)28)16-33-35(30,34-17-20-11-13-27(32-2)25(29)15-20)18-22-8-5-7-21-6-3-4-9-23(21)22/h3-15H,16-18H2,1-2H3
  • InChiKey: NVGCRPQTWVQELX-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
Onchocerca volvulus 0.0042 0.0774 0.3523
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.0819 0.115
Loa Loa (eye worm) hypothetical protein 0.0042 0.0774 0.2629
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.0774 0.0149
Echinococcus granulosus intermediate filament protein 0.0032 0.0345 0.0484
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.0774 0.0149
Loa Loa (eye worm) hypothetical protein 0.0031 0.0321 0.1091
Echinococcus granulosus lamin 0.0032 0.0345 0.0484
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0774 0.2629
Onchocerca volvulus 0.0032 0.0345 0.1569
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0819 1
Echinococcus multilocularis lamin dm0 0.0032 0.0345 0.0484
Loa Loa (eye worm) hypothetical protein 0.0096 0.2946 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0043 0.0819 1
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.0774 0.0149
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.0345 0.1128
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0043 0.0819 1
Echinococcus multilocularis lamin 0.0032 0.0345 0.0484
Mycobacterium leprae Probable lipase LipE 0.0042 0.0774 1
Plasmodium falciparum LCCL domain-containing protein 0.0023 0 0.5
Brugia malayi Inositol-1 0.0043 0.0819 0.268
Mycobacterium tuberculosis Conserved protein 0.0042 0.0774 0.0149
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0774 0.1088
Loa Loa (eye worm) hypothetical protein 0.0032 0.0345 0.117
Loa Loa (eye worm) hypothetical protein 0.0042 0.0774 0.2629
Schistosoma mansoni inositol monophosphatase 0.0043 0.0819 0.115
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.0819 1
Schistosoma mansoni hypothetical protein 0.008 0.2307 0.3241
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0138 0.467 0.656
Onchocerca volvulus 0.0042 0.0774 0.3523
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.0819 0.115
Echinococcus multilocularis musashi 0.0032 0.0345 0.0484
Loa Loa (eye worm) hypothetical protein 0.0042 0.0774 0.2629
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0345 0.117
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0043 0.0819 1
Brugia malayi beta-lactamase family protein 0.0042 0.0774 0.2535
Schistosoma mansoni inositol monophosphatase 0.0043 0.0819 0.115
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.0819 0.5
Schistosoma mansoni hypothetical protein 0.0198 0.712 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0138 0.467 0.656
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0819 1
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.0774 0.0149
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0098 0.3055 0.4292
Loa Loa (eye worm) beta-lactamase 0.0042 0.0774 0.2629
Brugia malayi beta-lactamase family protein 0.0042 0.0774 0.2535
Onchocerca volvulus 0.0032 0.0345 0.1569
Schistosoma mansoni lamin 0.0032 0.0345 0.0484
Schistosoma mansoni lamin 0.0032 0.0345 0.0484
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0819 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0774 0.1088
Loa Loa (eye worm) inositol-1 0.0043 0.0819 0.2779
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0098 0.3055 0.4292
Mycobacterium tuberculosis Conserved protein 0.0042 0.0774 0.0149
Echinococcus granulosus lamin dm0 0.0032 0.0345 0.0484
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0774 0.1088
Loa Loa (eye worm) hypothetical protein 0.0042 0.0774 0.2629
Schistosoma mansoni jun-related protein 0.008 0.2307 0.3241
Schistosoma mansoni hypothetical protein 0.0198 0.712 1
Mycobacterium tuberculosis Conserved protein 0.0042 0.0774 0.0149
Schistosoma mansoni intermediate filament proteins 0.0032 0.0345 0.0484
Brugia malayi bZIP transcription factor family protein 0.0098 0.3055 1
Schistosoma mansoni lipoxygenase 0.0097 0.2983 0.419
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.0774 0.0149
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0043 0.0819 0.5
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0774 1
Onchocerca volvulus 0.0042 0.0774 0.3523
Loa Loa (eye worm) hypothetical protein 0.0042 0.0774 0.2629
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.0774 0.0149
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0819 1
Echinococcus multilocularis geminin 0.0198 0.712 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0774 0.2535
Echinococcus granulosus jun protein 0.0098 0.3055 0.4292
Loa Loa (eye worm) hypothetical protein 0.0042 0.0774 0.2629
Brugia malayi beta-lactamase 0.0042 0.0774 0.2535
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0774 1
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0345 0.117
Brugia malayi intermediate filament protein 0.0032 0.0345 0.1128
Onchocerca volvulus 0.0077 0.2198 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.0819 1
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.0774 0.0149
Echinococcus multilocularis jun protein 0.0098 0.3055 0.4292
Echinococcus granulosus geminin 0.0198 0.712 1
Schistosoma mansoni lipoxygenase 0.0138 0.467 0.656
Brugia malayi hypothetical protein 0.0077 0.2198 0.7194
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0774 0.1088

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 76 nmol/g Drug activation in rat hepatocytes by measuring intracellular NMPA levels at 100 uM after 1 hr ChEMBL. 17459701
Activity (ADMET) = 0 pmol/min/mg Drug activation in human liver microsomes assessed as rate of NMPA formation ChEMBL. 17459701
Activity (ADMET) = 0 pmol/min/mg Drug activation in NADPH-fortified rat liver without microsomes assessed as rate of NMPA formation ChEMBL. 17459701
Activity (ADMET) = 2.76 pmol/min/mg Drug activation in NADPH-fortified rat liver microsomes assessed as rate of NMPA formation ChEMBL. 17459701
Activity (ADMET) = 4.85 pmol/min/mg Drug activation in NADPH-fortified human liver microsomes assessed as rate of NMPA formation ChEMBL. 17459701
Ratio (ADMET) = 2 Ratio of drug activation in NADPH-fortified human liver microsomes to NADPH-fortified rat liver microsomes assessed as rate of NMPA formation ChEMBL. 17459701
t1/2 (ADMET) > 120 min Stability assessed as half life in rat plasma ChEMBL. 17459701
t1/2 > 120 min Stability assessed as half life in Krebs bicarbonate buffer at 37degC ChEMBL. 17459701

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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