Detailed information for compound 1234006

Basic information

Technical information
  • TDR Targets ID: 1234006
  • Name: N-(dicyclohexyloxyphosphoryl-pyridin-3-ylmeth yl)aniline
  • MW: 428.504 | Formula: C24H33N2O3P
  • H donors: 1 H acceptors: 2 LogP: 5.33 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=P(C(c1cccnc1)Nc1ccccc1)(OC1CCCCC1)OC1CCCCC1
  • InChi: 1S/C24H33N2O3P/c27-30(28-22-14-6-2-7-15-22,29-23-16-8-3-9-17-23)24(20-11-10-18-25-19-20)26-21-12-4-1-5-13-21/h1,4-5,10-13,18-19,22-24,26H,2-3,6-9,14-17H2
  • InChiKey: DGWMUNHYXKZTKF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[bis(cyclohexoxy)phosphoryl-(3-pyridyl)methyl]aniline
  • [bis(cyclohexoxy)phosphoryl-(3-pyridyl)methyl]-phenyl-amine
  • N-(dicyclohexyloxyphosphoryl-pyridin-3-yl-methyl)aniline
  • (Phenylamino-pyridin-3-yl-methyl)-phosphonic acid dicyclohexyl ester
  • STOCK4S-31728
  • SMR000438236
  • MLS000762616

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 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
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.006 0.1574 0.3205
Schistosoma mansoni ap endonuclease 0.0038 0.0556 0.0685
Loa Loa (eye worm) hypothetical protein 0.0041 0.0713 0.1451
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0094 0.3124 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0094 0.3124 0.3853
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0094 0.3124 1
Echinococcus multilocularis fk506 binding protein 0.0094 0.3124 0.3853
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.1992 0.1521
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0094 0.3124 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0069 0.1992 0.6378
Mycobacterium ulcerans epoxide hydrolase EphA 0.0246 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0038 0.0556 0.1779
Brugia malayi hypothetical protein 0.0027 0.0084 0.0172
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0094 0.3124 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0094 0.3124 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0094 0.3124 1
Schistosoma mansoni hypothetical protein 0.0041 0.0713 0.0879
Loa Loa (eye worm) hypothetical protein 0.0134 0.4913 1
Leishmania major fk506-binding protein 1-like protein 0.0094 0.3124 1
Schistosoma mansoni hypothetical protein 0.0205 0.8107 1
Trichomonas vaginalis fk506-binding protein, putative 0.0094 0.3124 1
Toxoplasma gondii exonuclease III APE 0.0038 0.0556 0.279
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0094 0.3124 0.6358
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0094 0.3124 0.3853
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1574 0.3205
Trypanosoma brucei PAB1-binding protein , putative 0.0042 0.0761 0.2437
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0038 0.0556 0.1779
Leishmania major peptidylprolyl isomerase-like protein 0.0094 0.3124 1
Plasmodium vivax ataxin-2 like protein, putative 0.0042 0.0761 0.08
Loa Loa (eye worm) hypothetical protein 0.0042 0.0761 0.1549
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.0556 0.1779
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1574 0.3205
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.1992 0.1521
Trypanosoma cruzi PAB1-binding protein , putative 0.0042 0.0761 0.2437
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0081 0.2536 0.3128
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0038 0.0556 0.5
Onchocerca volvulus Huntingtin homolog 0.0134 0.4913 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0094 0.3124 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0094 0.3124 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0094 0.3124 0.6358
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.1992 0.2457
Loa Loa (eye worm) hypothetical protein 0.0081 0.2536 0.5161
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0069 0.1992 0.1521
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0038 0.0556 0.1779
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0038 0.0556 0.0685
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0094 0.3124 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0038 0.0556 0.1779
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0094 0.3124 1
Schistosoma mansoni hypothetical protein 0.0205 0.8107 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0094 0.3124 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0094 0.3124 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0114 0.4028 0.8198
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0094 0.3124 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0094 0.3124 0.3853
Brugia malayi hypothetical protein 0.0042 0.0761 0.1549
Trypanosoma cruzi PAB1-binding protein , putative 0.0042 0.0761 0.2437
Toxoplasma gondii LsmAD domain-containing protein 0.0042 0.0761 0.3821
Echinococcus granulosus geminin 0.0205 0.8107 1
Onchocerca volvulus Huntingtin homolog 0.0134 0.4913 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0094 0.3124 0.2719
Toxoplasma gondii aldehyde dehydrogenase 0.0069 0.1992 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0038 0.0556 0.1131
Plasmodium falciparum ataxin-2 like protein, putative 0.0042 0.0761 0.08
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0069 0.1992 0.2457
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0114 0.4028 0.8198
Schistosoma mansoni alpha-glucosidase 0.0098 0.3307 0.4079
Schistosoma mansoni immunophilin 0.0094 0.3124 0.3853
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0038 0.0556 0.1779
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0094 0.3124 0.6358
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.0556 0.1779
Brugia malayi hypothetical protein 0.0134 0.4913 1
Schistosoma mansoni immunophilin 0.0081 0.2536 0.3128
Schistosoma mansoni ap endonuclease 0.0038 0.0556 0.0685
Leishmania major hypothetical protein, conserved 0.0042 0.0761 0.2437
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0081 0.2536 0.3128
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.1992 0.1521
Echinococcus granulosus lysosomal alpha glucosidase 0.0114 0.4028 0.4968
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.1992 0.2457
Echinococcus multilocularis geminin 0.0205 0.8107 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0094 0.3124 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0042 0.0761 0.08
Loa Loa (eye worm) hypothetical protein 0.0134 0.4913 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0094 0.3124 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0114 0.4028 0.4968
Trichomonas vaginalis immunophilin, putative 0.0094 0.3124 1
Schistosoma mansoni immunophilin 0.0094 0.3124 0.3853
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0069 0.1992 0.2457
Brugia malayi exodeoxyribonuclease III family protein 0.0038 0.0556 0.1131
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0713 0.1451
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0094 0.3124 0.3853
Schistosoma mansoni alpha-glucosidase 0.0098 0.3307 0.4079
Echinococcus multilocularis lysosomal alpha glucosidase 0.0114 0.4028 0.4968
Loa Loa (eye worm) FKBP5 protein 0.0094 0.3124 0.6358
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1574 0.3205
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0038 0.0556 0.0685

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4716 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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