Detailed information for compound 1549040

Basic information

Technical information
  • TDR Targets ID: 1549040
  • Name: [(4-dimethylaminophenyl)-(phenylmethoxy)phosp horyl]-phenylmethanol
  • MW: 381.405 | Formula: C22H24NO3P
  • H donors: 1 H acceptors: 2 LogP: 3.54 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(c1ccc(cc1)P(=O)(C(c1ccccc1)O)OCc1ccccc1)C
  • InChi: 1S/C22H24NO3P/c1-23(2)20-13-15-21(16-14-20)27(25,22(24)19-11-7-4-8-12-19)26-17-18-9-5-3-6-10-18/h3-16,22,24H,17H2,1-2H3
  • InChiKey: OYXXYDUQEOSGFD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(4-dimethylaminophenyl)-(phenylmethoxy)phosphoryl]-phenyl-methanol
  • [benzyloxy-(4-dimethylaminophenyl)phosphoryl]-phenyl-methanol
  • STOCK4S-20698
  • (4-Dimethylamino-phenyl)-(hydroxy-phenyl-methyl)-phosphinic acid benzyl ester
  • MLS000332724
  • SMR000436030
  • Oprea1_588737
  • IFLab1_003311

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
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 0.0429 0.6581 0.6487
Trypanosoma brucei hexokinase, putative 0.0629 1 1
Loa Loa (eye worm) hypothetical protein 0.0143 0.1683 0.1455
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.0769 1
Schistosoma mansoni tar DNA-binding protein 0.006 0.0268 0.0248
Brugia malayi hexokinase type II 0.02 0.2665 0.2463
Schistosoma mansoni tar DNA-binding protein 0.006 0.0268 0.0248
Echinococcus multilocularis hexokinase 0.0629 1 1
Schistosoma mansoni tar DNA-binding protein 0.006 0.0268 0.0248
Loa Loa (eye worm) hypothetical protein 0.02 0.2665 0.2463
Brugia malayi Hexokinase family protein 0.0394 0.5993 0.5882
Loa Loa (eye worm) hexokinase 0.0629 1 1
Loa Loa (eye worm) hypothetical protein 0.02 0.2665 0.2463
Entamoeba histolytica hexokinase 1 0.0629 1 1
Leishmania major hypothetical protein, conserved 0.0201 0.2677 0.2067
Brugia malayi hypothetical protein 0.0143 0.1683 0.1455
Echinococcus granulosus geminin 0.0205 0.2746 0.2546
Plasmodium falciparum hexokinase 0.0629 1 0.5
Echinococcus multilocularis geminin 0.0205 0.2746 0.2546
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.0769 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0089 0.0769 0.0516
Trypanosoma brucei hexokinase 0.0629 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0201 0.2677 0.2067
Onchocerca volvulus 0.0394 0.5993 0.5658
Trypanosoma brucei hexokinase 0.0629 1 1
Giardia lamblia Kinase, PLK 0.0089 0.0769 0.5
Schistosoma mansoni tar DNA-binding protein 0.006 0.0268 0.0248
Loa Loa (eye worm) hexokinase 0.0195 0.2573 0.2369
Echinococcus granulosus hexokinase 0.0629 1 1
Echinococcus multilocularis hexokinase type 2 0.0629 1 1
Onchocerca volvulus Hexokinase homolog 0.0394 0.5993 0.5658
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.0769 1
Trypanosoma cruzi hexokinase, putative 0.0629 1 1
Onchocerca volvulus 0.0629 1 1
Treponema pallidum hexokinase (hxk) 0.0629 1 0.5
Brugia malayi Hexokinase family protein 0.0629 1 1
Loa Loa (eye worm) hexokinase 0.0629 1 1
Leishmania major hexokinase, putative 0.0629 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0089 0.0769 0.0751
Toxoplasma gondii hexokinase 0.0629 1 0.5
Echinococcus granulosus hexokinase type 2 0.0629 1 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0089 0.0769 0.0516
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0089 0.0769 0.0516
Loa Loa (eye worm) hexokinase type II 0.0629 1 1
Onchocerca volvulus 0.0143 0.1683 0.099
Trypanosoma cruzi hypothetical protein, conserved 0.0201 0.2677 0.2067
Leishmania major hexokinase, putative 0.0629 1 1
Echinococcus granulosus hexokinase 0.0629 1 1
Echinococcus granulosus hexokinase 0.0629 1 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0089 0.0769 0.0516
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.0769 1
Schistosoma mansoni hypothetical protein 0.0205 0.2746 0.2731
Schistosoma mansoni hexokinase 0.0629 1 1
Plasmodium vivax hexokinase, putative 0.0629 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.006 0.0268 0.0248
Loa Loa (eye worm) hexokinase 0.0394 0.5993 0.5882
Entamoeba histolytica hexokinase 2 0.0629 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0201 0.2677 0.2067
Onchocerca volvulus 0.0629 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.2746 0.2731
Onchocerca volvulus 0.0629 1 1
Trypanosoma cruzi hexokinase, putative 0.0629 1 1
Echinococcus multilocularis hexokinase 0.0629 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.0769 1
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.0769 1
Trichomonas vaginalis CAMK family protein kinase 0.0089 0.0769 1
Brugia malayi Hexokinase family protein 0.0195 0.2573 0.2369
Echinococcus multilocularis hexokinase 0.0629 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0517 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) 1.0323 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) 2.3323 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) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] 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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