Detailed information for compound 1806402

Basic information

Technical information
  • TDR Targets ID: 1806402
  • Name: 1-(2,5-dichlorophenoxy)butan-2-yl N-(phenylme thyl)carbamate
  • MW: 368.254 | Formula: C18H19Cl2NO3
  • H donors: 1 H acceptors: 1 LogP: 5.32 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(OC(=O)NCc1ccccc1)COc1cc(Cl)ccc1Cl
  • InChi: 1S/C18H19Cl2NO3/c1-2-15(12-23-17-10-14(19)8-9-16(17)20)24-18(22)21-11-13-6-4-3-5-7-13/h3-10,15H,2,11-12H2,1H3,(H,21,22)
  • InChiKey: JHJVWDQYBAPXAQ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(2,5-dichlorophenoxy)methyl]propyl N-(phenylmethyl)carbamate
  • N-(phenylmethyl)carbamic acid 1-[(2,5-dichlorophenoxy)methyl]propyl ester
  • N-(benzyl)carbamic acid 1-[(2,5-dichlorophenoxy)methyl]propyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2) 15-cis-phytoene desaturase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible oxidoreductase Get druggable targets OG5_136205 All targets in OG5_136205

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 Bile acid receptor homolog 0.005 0.0319 0.1647
Brugia malayi jmjC domain containing protein 0.0063 0.0481 0.0705
Brugia malayi nuclear receptor RXR 0.0026 0.0016 0.0023
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0013 0.0019
Brugia malayi hypothetical protein 0.007 0.0571 0.0836
Brugia malayi Nuclear hormone receptor family member nhr-1 0.005 0.0319 0.0467
Schistosoma mansoni hypothetical protein 0.0165 0.1792 0.1792
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0047 0.0069
Brugia malayi nuclear hormone receptor 0.005 0.0319 0.0467
Brugia malayi steroid hormone receptor 0.005 0.0319 0.0467
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0123 0.1248 0.1248
Onchocerca volvulus 0.005 0.0319 0.1647
Echinococcus multilocularis ecdysone induced protein 78C 0.005 0.0319 0.0319
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0026 0.0016 0.0023
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.005 0.0319 0.0319
Echinococcus multilocularis lysine specific demethylase 5A 0.0063 0.0481 0.0481
Brugia malayi Nuclear hormone receptor family member nhr-41 0.005 0.0319 0.0467
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.005 0.0319 0.0319
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0039 0.0171 0.025
Onchocerca volvulus 0.0064 0.0493 0.2546
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.0507 0.0507
Plasmodium vivax hypothetical protein, conserved 0.0025 0 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.0507 0.1833
Schistosoma mansoni nuclear hormone receptor 0.005 0.0319 0.0319
Schistosoma mansoni jumonji/arid domain-containing protein 0.0063 0.0481 0.0481
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0247 0.0362
Echinococcus multilocularis musashi 0.0026 0.0013 0.0013
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.005 0.0319 0.0319
Echinococcus granulosus nuclear receptor 2DBD gamma 0.005 0.0319 0.0319
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.005 0.0319 0.0319
Leishmania major squalene monooxygenase-like protein 0.0241 0.2768 1
Echinococcus multilocularis jun protein 0.0081 0.0716 0.0716
Schistosoma mansoni jumonji domain containing protein 0.0063 0.0481 0.0481
Echinococcus multilocularis lysosomal alpha glucosidase 0.0174 0.1906 0.1906
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0174 0.1906 0.2791
Loa Loa (eye worm) hypothetical protein 0.0079 0.0688 0.1007
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0025 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.005 0.0319 0.0319
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.0507 0.0507
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0247 0.0247
Echinococcus multilocularis microtubule associated protein 2 0.0805 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0174 0.1906 0.1906
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0063 0.0481 0.0481
Entamoeba histolytica hypothetical protein 0.007 0.0571 1
Entamoeba histolytica hypothetical protein 0.007 0.0571 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0039 0.0171 0.025
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0247 0.0247
Echinococcus granulosus lysosomal alpha glucosidase 0.0174 0.1906 0.1906
Brugia malayi hypothetical protein 0.0064 0.0493 0.0722
Brugia malayi hypothetical protein 0.0176 0.1937 0.2835
Echinococcus granulosus neutral alpha glucosidase AB 0.0039 0.0171 0.0171
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.005 0.0319 0.0319
Echinococcus granulosus intermediate filament protein 0.0026 0.0013 0.0013
Echinococcus multilocularis geminin 0.0165 0.1792 0.1792
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.2629 0.2629
Entamoeba histolytica hypothetical protein 0.007 0.0571 1
Brugia malayi photoreceptor-specific nuclear receptor 0.005 0.0319 0.0467
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.005 0.0319 0.0319
Loa Loa (eye worm) hypothetical protein 0.005 0.0319 0.0467
Echinococcus multilocularis neutral alpha glucosidase AB 0.0039 0.0171 0.0171
Brugia malayi Glycosyl hydrolases family 31 protein 0.0174 0.1906 0.2791
Leishmania major alpha glucosidase II subunit, putative 0.0039 0.0171 0.0618
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.005 0.0319 0.0319
Brugia malayi Nuclear hormone receptor family member nhr-19 0.005 0.0319 0.0467
Brugia malayi Nuclear hormone receptor-like 1 0.0026 0.0016 0.0023
Plasmodium vivax hypothetical protein, conserved 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0016 0.0023
Loa Loa (eye worm) steroid hormone receptor 0.005 0.0319 0.0467
Loa Loa (eye worm) hypothetical protein 0.0026 0.0013 0.0019
Loa Loa (eye worm) hypothetical protein 0.0026 0.0016 0.0023
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.007 0.0571 0.0571
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0025 0 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0171 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.0039 0.0171 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0173 0.1891 0.1891
Schistosoma mansoni intermediate filament proteins 0.0026 0.0013 0.0013
Trichomonas vaginalis maltase-glucoamylase, putative 0.0039 0.0171 0.5
Loa Loa (eye worm) hypothetical protein 0.0176 0.1937 0.2835
Schistosoma mansoni retinoid-x-receptor (RXR) 0.005 0.0319 0.0319
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.005 0.0319 0.0319
Loa Loa (eye worm) hypothetical protein 0.005 0.0319 0.0467
Trypanosoma brucei squalene monooxygenase, putative 0.0241 0.2768 1
Schistosoma mansoni lamin 0.0026 0.0013 0.0013
Schistosoma mansoni RAR-like nuclear receptor 0.005 0.0319 0.0319
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0247 0.0247
Trypanosoma cruzi squalene monooxygenase, putative 0.0241 0.2768 1
Schistosoma mansoni microtubule-associated protein tau 0.0805 1 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0039 0.0171 0.3372
Chlamydia trachomatis protoporphyrinogen oxidase 0.0025 0 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0558 0.6837 1
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0507 0.0507
Brugia malayi small heat shock protein 0.0558 0.6831 1
Schistosoma mansoni thyroid hormone receptor 0.0173 0.1891 0.1891
Brugia malayi Nuclear hormone receptor family member nhr-3 0.005 0.0319 0.0467
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0123 0.1248 0.1248
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.007 0.0571 0.0571
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0171 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0507 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0171 0.5
Schistosoma mansoni alpha-glucosidase 0.015 0.1596 0.1596
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.005 0.0319 0.0467
Brugia malayi hypothetical protein 0.0026 0.0016 0.0023
Loa Loa (eye worm) hypothetical protein 0.005 0.0319 0.0467
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.0507 1
Entamoeba histolytica hypothetical protein 0.007 0.0571 1
Loa Loa (eye worm) hypothetical protein 0.0558 0.6831 1
Onchocerca volvulus 0.0101 0.0966 0.4988
Brugia malayi nuclear receptor NHR-88 0.005 0.0319 0.0467
Echinococcus multilocularis lamin dm0 0.0026 0.0013 0.0013
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0013 0.0019
Loa Loa (eye worm) hypothetical protein 0.0026 0.0016 0.0023
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0247 0.0247
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0507 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0063 0.0481 0.0481
Echinococcus multilocularis lamin 0.0026 0.0013 0.0013
Brugia malayi Steroid receptor seven-up type 2 0.005 0.0319 0.0467
Schistosoma mansoni hypothetical protein 0.0047 0.0278 0.0278
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0026 0.0016 0.0016
Brugia malayi hypothetical protein 0.0026 0.0016 0.0023
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.0507 0.0742
Brugia malayi Cytochrome P450 family protein 0.0029 0.0047 0.0069
Loa Loa (eye worm) hypothetical protein 0.0026 0.0016 0.0023
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.005 0.0319 0.0319
Brugia malayi Nuclear hormone receptor family member nhr-25 0.005 0.0319 0.0467
Echinococcus granulosus survival motor neuron protein 1 0.023 0.2629 0.2629
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.005 0.0319 0.0467
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0226 0.2568 0.376
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.005 0.0319 0.0467
Schistosoma mansoni thyroid hormone receptor 0.0173 0.1891 0.1891
Brugia malayi Nuclear hormone receptor family member nhr-49 0.005 0.0319 0.0467
Onchocerca volvulus Protein ultraspiracle homolog 0.005 0.0319 0.1647
Echinococcus multilocularis FTZ F1 alpha 0.005 0.0319 0.0319
Schistosoma mansoni alpha-glucosidase 0.015 0.1596 0.1596
Echinococcus granulosus lamin 0.0026 0.0013 0.0013
Schistosoma mansoni alpha glucosidase 0.0039 0.0171 0.0171
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0081 0.0716 0.0716
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.005 0.0319 0.0467
Brugia malayi Nuclear hormone receptor-like 1 0.0026 0.0016 0.0023
Schistosoma mansoni Tr4/Tr2 (homologue) 0.005 0.0319 0.0319
Brugia malayi hypothetical protein 0.023 0.2629 0.3849
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0026 0.0016 0.0016
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.005 0.0319 0.0467
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.005 0.0319 0.0467
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0025 0 0.5
Schistosoma mansoni hypothetical protein 0.0066 0.0522 0.0522
Echinococcus granulosus retinoic acid receptor rxr beta a 0.005 0.0319 0.0319
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0278 0.0408
Echinococcus granulosus nuclear receptor 2DBD gamma 0.005 0.0319 0.0319
Echinococcus granulosus geminin 0.0165 0.1792 0.1792
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0171 0.0618
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0247 0.0247
Brugia malayi Nuclear hormone receptor-like 1 0.005 0.0319 0.0467
Brugia malayi bZIP transcription factor family protein 0.0081 0.0716 0.1049
Loa Loa (eye worm) hypothetical protein 0.005 0.0319 0.0467
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.005 0.0319 0.0319
Loa Loa (eye worm) hypothetical protein 0.023 0.2629 0.3849
Brugia malayi Nuclear hormone receptor family member nhr-25 0.005 0.0319 0.0467
Brugia malayi Nuclear hormone receptor family member nhr-31 0.005 0.0319 0.0467
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0247 0.0247
Schistosoma mansoni steroid hormone receptor ad4bp 0.005 0.0319 0.0319
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.005 0.0319 0.0319
Onchocerca volvulus 0.0026 0.0013 0.0067
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0026 0.0016 0.0016
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.005 0.0319 0.0467
Echinococcus granulosus ecdysone induced protein 78C 0.005 0.0319 0.0319
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.005 0.0319 0.1647
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0171 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0247 0.0362
Brugia malayi Nuclear hormone receptor family member nhr-14 0.005 0.0319 0.0467
Loa Loa (eye worm) jmjC domain-containing protein 0.0063 0.0481 0.0705
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0026 0.0016 0.0016
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0081 0.0716 0.0716
Schistosoma mansoni jumonji/arid domain-containing protein 0.0063 0.0481 0.0481
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0507 0.0507
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0013 0.0019
Schistosoma mansoni transcription factor LCR-F1 0.007 0.0571 0.0571
Schistosoma mansoni lamin 0.0026 0.0013 0.0013
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0247 0.0247
Schistosoma mansoni hypothetical protein 0.0123 0.1248 0.1248
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0025 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.005 0.0319 0.0319
Schistosoma mansoni coup transcription factor 0.005 0.0319 0.0319
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.005 0.0319 0.0467
Onchocerca volvulus 0.0026 0.0013 0.0067
Schistosoma mansoni jun-related protein 0.0066 0.0522 0.0522
Schistosoma mansoni survival motor neuron protein 0.0047 0.0278 0.0278
Onchocerca volvulus 0.0176 0.1937 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0016 0.0023
Loa Loa (eye worm) hypothetical protein 0.005 0.0319 0.0467
Plasmodium falciparum protoporphyrinogen oxidase 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0319 0.0467
Trypanosoma cruzi squalene monooxygenase, putative 0.0241 0.2768 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0007 0.001
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.005 0.0319 0.0467
Schistosoma mansoni hypothetical protein 0.0165 0.1792 0.1792
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0171 0.0618
Echinococcus granulosus lamin dm0 0.0026 0.0013 0.0013
Schistosoma mansoni hypothetical protein 0.007 0.0571 0.0571
Brugia malayi Nuclear hormone receptor family member nhr-40 0.005 0.0319 0.0467
Echinococcus granulosus FTZ F1 alpha 0.005 0.0319 0.0319
Brugia malayi follicle stimulating hormone receptor 0.0226 0.2568 0.376
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0171 0.5
Brugia malayi jmjC domain containing protein 0.0063 0.0481 0.0705
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0507 1
Onchocerca volvulus 0.0047 0.0278 0.1438
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0025 0 0.5
Brugia malayi ecdysteroid receptor 0.005 0.0319 0.0467
Brugia malayi intermediate filament protein 0.0026 0.0013 0.0019
Loa Loa (eye worm) hypothetical protein 0.005 0.0319 0.0467
Schistosoma mansoni retinoic acid receptor RXR 0.005 0.0319 0.0319
Echinococcus granulosus lysine specific demethylase 5A 0.0063 0.0481 0.0481
Brugia malayi Nuclear hormone receptor family member nhr-19 0.005 0.0319 0.0467
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.005 0.0319 0.0319
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0171 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0171 0.5
Echinococcus granulosus jun protein 0.0081 0.0716 0.0716
Loa Loa (eye worm) hypothetical protein 0.005 0.0319 0.0467

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 4 Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis ChEMBL. 12720390
IC50 (binding) = 5.4 Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis ChEMBL. 12720390

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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