Detailed information for compound 452156

Basic information

Technical information
  • TDR Targets ID: 452156
  • Name: N-diphenoxyphosphoryl-4-methylaniline
  • MW: 339.325 | Formula: C19H18NO3P
  • H donors: 1 H acceptors: 1 LogP: 5.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)NP(=O)(Oc1ccccc1)Oc1ccccc1
  • InChi: 1S/C19H18NO3P/c1-16-12-14-17(15-13-16)20-24(21,22-18-8-4-2-5-9-18)23-19-10-6-3-7-11-19/h2-15H,1H3,(H,20,21)
  • InChiKey: GPVSZOMDYRDHHS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-diphenoxyphosphoryl-4-methyl-aniline
  • diphenoxyphosphoryl(p-tolyl)amine
  • ST5215870
  • ZINC02591022
  • BAS 00013919
  • p-Tolyl-phosphoramidic acid diphenyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

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
Leishmania major p-glycoprotein 0.0024 0.4647 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0008 0 0.5
Brugia malayi ABC transporter family protein 0.0024 0.4647 0.4647
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0024 0.4647 0.4647
Trichomonas vaginalis ABC transporter, putative 0.0024 0.4647 1
Schistosoma mansoni smdr2 0.0024 0.4647 0.4647
Trypanosoma brucei ABC transporter, mitochondrial, putative 0.0008 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 1 1
Trichomonas vaginalis ABC transporter, putative 0.0024 0.4647 1
Echinococcus granulosus multidrug resistance protein 1 0.0024 0.4647 0.4647
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.4647 1
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.4647 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0008 0 0.5
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0024 0.4574 0.4574
Trichomonas vaginalis ABC transporter, putative 0.0024 0.4647 1
Entamoeba histolytica P-glycoprotein-2 0.0024 0.4647 0.4647
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0008 0 0.5
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0024 0.4647 1
Echinococcus granulosus multidrug resistance protein 1 0.0024 0.4647 0.4647
Trichomonas vaginalis taga, putative 0.0024 0.4647 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0008 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.0024 0.4647 0.4647
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0024 0.4647 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.4647 1
Echinococcus multilocularis multidrug resistance protein 1 0.0024 0.4647 0.4647
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0024 0.4647 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0008 0 0.5
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0008 0 0.5
Trypanosoma brucei p-glycoprotein 0.0008 0 0.5
Trypanosoma cruzi ABC transporter, mitochondrial, putative 0.0008 0 0.5
Giardia lamblia MRP-like ABC transporter 0.0008 0 0.5
Trypanosoma cruzi ABC transporter of the mitochondrion, putative 0.0008 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.4647 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0024 0.4647 0.4647
Entamoeba histolytica P-glycoprotein-2, putative 0.0024 0.4647 0.4647
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0024 0.4647 1
Trichomonas vaginalis abcb9, putative 0.0024 0.4647 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 1 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Schistosoma mansoni multidrug resistance protein 0.0024 0.4647 0.4647
Echinococcus multilocularis ATP binding cassette sub family B 0.0024 0.4574 0.4574
Onchocerca volvulus 0.0024 0.4647 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0008 0 0.5
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0024 0.4647 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0024 0.4647 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0024 0.4647 0.4647
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0024 0.4647 0.4647
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0024 0.4647 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0024 0.4647 1
Entamoeba histolytica P-glycoprotein-1 0.0024 0.4647 0.4647
Loa Loa (eye worm) multidrug resistance protein 3 0.0024 0.4647 1
Trichomonas vaginalis abcb9, putative 0.0024 0.4647 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0024 0.4647 0.4647
Entamoeba histolytica P-glycoprotein-2 0.0024 0.4647 0.4647
Trichomonas vaginalis ABC transporter, putative 0.0024 0.4647 1
Brugia malayi multidrug resistance protein 3 0.0024 0.4647 0.4647
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0024 0.4647 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0017 0.2605 0.5606
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0008 0 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0024 0.4647 0.4647
Schistosoma mansoni hypothetical protein 0.0043 1 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0024 0.4647 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.0008 0 0.5
Plasmodium falciparum multidrug resistance protein 1 0.0024 0.4647 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0024 0.4647 0.4647
Giardia lamblia ABC transporter, putative 0.0008 0 0.5
Echinococcus multilocularis multidrug resistance protein 1 0.0017 0.2605 0.2605
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0024 0.4647 0.4647
Entamoeba histolytica P-glycoprotein-5 0.0024 0.4647 0.4647
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0024 0.4647 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0024 0.4647 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.4574 0.9841
Echinococcus granulosus multidrug resistance protein 1 0.0024 0.4647 0.4647
Trypanosoma brucei ABC transporter of the mitochondrion, putative 0.0008 0 0.5
Trypanosoma brucei multidrug resistance protein E 0.0008 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0024 0.4647 1
Schistosoma mansoni multidrug resistance protein 0.0024 0.4647 0.4647
Trichomonas vaginalis abcb9, putative 0.0024 0.4647 1
Schistosoma mansoni multidrug resistance protein 0.0024 0.4647 0.4647
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0008 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0024 0.4647 1
Echinococcus granulosus multidrug resistance protein 1 0.0017 0.2605 0.2605
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0008 0 0.5
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0008 0 0.5
Entamoeba histolytica P-glyco protein 6, putative 0.0024 0.4647 0.4647
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0024 0.4647 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0024 0.4647 0.4647
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0008 0 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0017 0.2605 0.2605
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0024 0.4647 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.4647 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0024 0.4647 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.4647 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.4647 1
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0008 0 0.5
Entamoeba histolytica P-glycoprotein 5, putative 0.0024 0.4647 0.4647
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0024 0.4647 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0008 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.4647 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.4647 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0024 0.4647 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0024 0.4647 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.4647 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0024 0.4647 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1000 uM Inhibition of HIV1 integrase 3'-end processing activity ChEMBL. 17502148
IC50 (binding) > 1000 uM Inhibition of HIV1 integrase strand transfer activity ChEMBL. 17502148
IC50 (binding) > 1000 uM Inhibition of HIV1 integrase 3'-end processing activity ChEMBL. 17502148
IC50 (binding) > 1000 uM Inhibition of HIV1 integrase strand transfer activity ChEMBL. 17502148
Potency (functional) 1.8356 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference

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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