Detailed information for compound 557799

Basic information

Technical information
  • TDR Targets ID: 557799
  • Name: (1,2-dibromo-2,2-dichloro-ethyl) dimethyl pho sphate
  • MW: 380.784 | Formula: C4H7Br2Cl2O4P
  • H donors: 0 H acceptors: 1 LogP: 2.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COP(=O)(OC(C(Br)(Cl)Cl)Br)OC
  • InChi: 1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3
  • InChiKey: BUYMVQAILCEWRR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • phosphoric acid (1,2-dibromo-2,2-dichloroethyl) dimethyl ester
  • phosphoric acid (1,2-dibromo-2,2-dichloro-ethyl) dimethyl ester
  • (1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate
  • Naled
  • 300-76-5
  • 53095-31-1
  • SPBio_001676
  • KBio3_001777
  • Spectrum2_001858
  • SpecPlus_000358
  • Spectrum4_000649
  • CHEBI:38729
  • O-(1,2-dibromo-2,2-dichloroethyl)-o,o-dimethyl phosphate
  • 1,2-Dibromo-2,2-dichloroethyl dimethyl phosphate
  • AI3-24988
  • Alvora
  • Arthodibrom
  • BRN 2049930
  • Bromex
  • Bromex (insecticide)
  • Bromex 50
  • Caswell No. 586
  • Dibromfos
  • Dimethyl 1,2-dibromo-2,2-dichloroethyl phosphate
  • Dimethyl-1,2-dibromo-2,2-dichloroethyl phosphate
  • EINECS 206-098-3
  • ENT 24988
  • EPA Pesticide Chemical Code 034401
  • Ethanol, 1,2-dibromo-2,2-dichloro-, dimethyl phosphate
  • Flibol Ex
  • Fosbrom
  • Fosforan O-1,2-dwubromo-2,2-dwuchloroetylo-O,O-dwumetylowy [Polish]
  • HSDB 1148
  • Hibrom
  • Naled [ANSI:BSI:ISO]
  • Naledu [Polish]
  • Nikabrom
  • O,O-Dimethyl O-2,2-dichloro-1,2-dibromoethyl phosphate
  • O,O-Dimethyl-O-(1,2-dibrom-2,2-dichlor-aethyl)-phosphat [German]
  • O,O-Dimethyl-O-(1,2-dibromo-2,2-dichloroethyl)phosphate
  • O-(1,2-Dibrom-2,2-dichlor-aethyl)-O,O-dimethyl-phosphat [German]
  • O-(1,2-Dibromo-2,2-dicloro-etil)-O,O-dimetil-fosfato [Italian]
  • O-(1,2-Dibroom-2,2-dichloor-ethyl)-O,O-dimethyl-fosfaat [Dutch]
  • OMS 75
  • Ortho 4355
  • Ortho-dibrom
  • Orthodibromo
  • Phosphate de O,O-dimethyle et de O-(1,2-dibromo-2,2-dichlorethyle) [French]
  • Phosphoric acid, 1,2-dibromo-2,2-dichloroethyl dimethyl ester
  • Phosphoric acid, 1,2-dibromo-2,2-dichloroethyl dimethyl ester (8CI)(9CI)
  • RE-4355
  • KBio1_001398
  • KBioSS_002256
  • Spectrum_001775
  • Spectrum5_001928
  • Spectrum3_000809
  • KBioGR_000997
  • DivK1c_006454
  • KBio2_004823
  • KBio2_007391
  • BSPBio_002277
  • NCGC00163711-01
  • KBio2_002255

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens jun proto-oncogene Starlite/ChEMBL No references
Homo sapiens estrogen receptor 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
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
Trichomonas vaginalis spcc417.12 protein, putative 0.0504 0.1567 0.5
Schistosoma mansoni jun-related protein 0.0082 0.0133 0.0133
Onchocerca volvulus 0.0504 0.1567 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0504 0.1567 0.1567
Echinococcus multilocularis carboxylesterase 5A 0.2983 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0504 0.1567 0.1567
Echinococcus granulosus CREB binding protein 0.0197 0.0524 0.0524
Echinococcus granulosus jun protein 0.0101 0.0197 0.0197
Loa Loa (eye worm) carboxylesterase 0.0504 0.1567 0.1423
Loa Loa (eye worm) hypothetical protein 0.0504 0.1567 0.1423
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0504 0.1567 0.5
Onchocerca volvulus 0.0504 0.1567 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0101 0.0197 0.0197
Onchocerca volvulus 0.0504 0.1567 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0504 0.1567 0.1567
Loa Loa (eye worm) hypothetical protein 0.0504 0.1567 0.1423
Echinococcus granulosus carboxylesterase 5A 0.2983 1 1
Echinococcus granulosus CREB binding protein 0.0122 0.0266 0.0266
Echinococcus granulosus para nitrobenzyl esterase 0.0504 0.1567 0.1567
Echinococcus granulosus acetylcholinesterase 0.2983 1 1
Onchocerca volvulus 0.0504 0.1567 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0504 0.1567 0.5
Brugia malayi Carboxylesterase family protein 0.0504 0.1567 0.1567
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0082 0.0133 0.0133
Schistosoma mansoni acetylcholinesterase 0.0504 0.1567 0.1567
Loa Loa (eye worm) CBP-B 0.0137 0.0318 0.0154
Loa Loa (eye worm) hypothetical protein 0.0099 0.0188 0.0021
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0504 0.1567 0.1567
Brugia malayi hypothetical protein 0.0504 0.1567 0.1567
Loa Loa (eye worm) carboxylesterase 0.2983 1 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Brugia malayi hypothetical protein 0.008 0.0123 0.0123
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0504 0.1567 0.1567
Echinococcus multilocularis BC026374 protein (S09 family) 0.0504 0.1567 0.1567
Loa Loa (eye worm) acetylcholinesterase 1 0.2983 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0504 0.1567 0.1567
Schistosoma mansoni CREB-binding protein 2 0.0197 0.0524 0.0524
Loa Loa (eye worm) hypothetical protein 0.0504 0.1567 0.1423
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0197 0.0524 0.0524
Loa Loa (eye worm) carboxylesterase 0.0504 0.1567 0.1423
Brugia malayi Carboxylesterase family protein 0.0504 0.1567 0.1567
Loa Loa (eye worm) hypothetical protein 0.0504 0.1567 0.1423
Echinococcus granulosus neuroligin 0.0504 0.1567 0.1567
Brugia malayi Carboxylesterase family protein 0.2983 1 1
Echinococcus multilocularis neuroligin 0.0504 0.1567 0.1567
Mycobacterium ulcerans carboxylesterase, LipT 0.0504 0.1567 0.5
Schistosoma mansoni gliotactin 0.0504 0.1567 0.1567
Loa Loa (eye worm) hypothetical protein 0.2983 1 1
Onchocerca volvulus 0.0504 0.1567 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0504 0.1567 0.5
Echinococcus granulosus acetylcholinesterase 0.2983 1 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Brugia malayi bZIP transcription factor family protein 0.0101 0.0197 0.0197
Loa Loa (eye worm) hypothetical protein 0.0504 0.1567 0.1423
Echinococcus multilocularis jun protein 0.0101 0.0197 0.0197
Loa Loa (eye worm) hypothetical protein 0.0504 0.1567 0.1423
Echinococcus multilocularis para nitrobenzyl esterase 0.0504 0.1567 0.1567
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2983 1 1
Echinococcus multilocularis acetylcholinesterase 0.2983 1 1
Echinococcus multilocularis acetylcholinesterase 0.2983 1 1
Brugia malayi TAZ zinc finger family protein 0.0197 0.0524 0.0524
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0101 0.0197 0.0197
Echinococcus granulosus BC026374 protein S09 family 0.0504 0.1567 0.1567
Loa Loa (eye worm) hypothetical protein 0.2983 1 1
Brugia malayi Carboxylesterase family protein 0.0504 0.1567 0.1567
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0504 0.1567 0.1567
Loa Loa (eye worm) hypothetical protein 0.0504 0.1567 0.1423
Echinococcus multilocularis CREB binding protein 0.0135 0.0313 0.0313
Brugia malayi Carboxylesterase family protein 0.0504 0.1567 0.1567
Mycobacterium tuberculosis Carboxylesterase LipT 0.0504 0.1567 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 82.67596662 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 109.9619382 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Potency (functional) 4.4668 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of estrogen receptor alpha signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.6885 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.8225 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.3508 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.8724 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of peroxisome proliferator-activated receptor gamma signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 24.3365 uM PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 43.7106 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of vitamin D receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 48.9662 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of farnesoid X receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS assay for small molecule activators of the rat pregnane X receptor (rPXR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 61.1306 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 61.6448 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 61.7429 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 61.7429 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 68.5896 uM PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway measured by Nrf2-dependant transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 68.6594 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PubChem BioAssay. qHTS assay for small molecule activators of the p53 signaling pathway. (Class of assay: confirmatory) 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

3 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.