Detailed information for compound 1433161

Basic information

Technical information
  • TDR Targets ID: 1433161
  • Name: phenyl N-[2-[4-(2-methoxyphenyl)piperazin-1-y l]-2-pyridin-3-ylethyl]carbamate
  • MW: 432.515 | Formula: C25H28N4O3
  • H donors: 1 H acceptors: 2 LogP: 3.56 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)C(c1cccnc1)CNC(=O)Oc1ccccc1
  • InChi: 1S/C25H28N4O3/c1-31-24-12-6-5-11-22(24)28-14-16-29(17-15-28)23(20-8-7-13-26-18-20)19-27-25(30)32-21-9-3-2-4-10-21/h2-13,18,23H,14-17,19H2,1H3,(H,27,30)
  • InChiKey: BVQOJJBYAZZTJC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • phenyl N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-pyridyl)ethyl]carbamate
  • N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-(3-pyridyl)ethyl]carbamic acid phenyl ester
  • N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-pyridyl)ethyl]carbamic acid phenyl ester
  • phenyl N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-yl-ethyl]carbamate
  • MLS000094399
  • SMR000029977
  • phenyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethylcarbamate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
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
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0099 0.1797 0.5599
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0359 0.1119
Schistosoma mansoni aldo-keto reductase 0.0032 0.0359 0.1119
Schistosoma mansoni hypothetical protein 0.0032 0.0359 0.1119
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0034 0.0408 1
Schistosoma mansoni flap endonuclease-1 0.0025 0.0207 0.0645
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.0359 0.0551
Onchocerca volvulus 0.0453 0.9429 1
Schistosoma mansoni polycystin 1-related 0.0024 0.0182 0.0569
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.0359 0.0551
Trypanosoma cruzi aldo-keto reductase 0.0032 0.0359 0.1998
Plasmodium vivax multidomain scavenger receptor, putative 0.0024 0.0182 0.0919
Echinococcus multilocularis GPCR, family 2 0.0032 0.0359 0.1119
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.2463 0.2612
Schistosoma mansoni rab6-interacting 0.0024 0.0182 0.0569
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0182 0.0569
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.0032 0.0354 0.1972
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.0359 0.0551
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.0359 0.0551
Loa Loa (eye worm) oxidoreductase 0.0032 0.0359 0.0381
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0359 0.0381
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.2463 0.2612
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0028 0.0264 0.1469
Schistosoma mansoni lipoxygenase 0.0142 0.2736 0.8524
Echinococcus granulosus hypothetical protein 0.0032 0.0359 0.1119
Brugia malayi MH2 domain containing protein 0.013 0.2463 0.2612
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0359 0.1119
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0359 0.1119
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0359 0.1119
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0032 0.0359 0.0381
Leishmania major prostaglandin f synthase, putative 0.0032 0.0359 0.1998
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0032 0.0359 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0359 0.1119
Loa Loa (eye worm) hypothetical protein 0.0032 0.0359 0.0381
Echinococcus multilocularis aldehyde reductase 0.0023 0.0159 0.0497
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0359 0.0381
Loa Loa (eye worm) doublecortin family protein 0.0024 0.0182 0.0194
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.1696 0.5283
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0032 0.0359 0.0551
Onchocerca volvulus 0.0032 0.0359 0.0191
Trichomonas vaginalis aldo/keto reductase, putative 0.0032 0.0359 0.0551
Giardia lamblia Aldose reductase 0.0032 0.0359 0.0551
Plasmodium falciparum LCCL domain-containing protein 0.0024 0.0182 0.0919
Toxoplasma gondii aldose reductase, putative 0.0032 0.0359 0.1807
Loa Loa (eye worm) oxidoreductase 0.0032 0.0359 0.0381
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.2736 0.8524
Brugia malayi p25-alpha family protein 0.0355 0.7314 0.7757
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0099 0.1797 0.1906
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.1848 0.196
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0094 0.1696 0.1798
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.1696 0.5283
Loa Loa (eye worm) oxidoreductase 0.0032 0.0359 0.0381
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0099 0.1797 0.5599
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0099 0.1797 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0359 0.0381
Onchocerca volvulus 0.0032 0.0359 0.0191
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0359 0.1119
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0359 0.1119
Echinococcus multilocularis Polycystic kidney disease protein 0.0024 0.0182 0.0569
Schistosoma mansoni lipoxygenase 0.01 0.1813 0.565
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0028 0.0264 0.1329
Echinococcus multilocularis aldo keto reductase 0.0032 0.0359 0.1119
Schistosoma mansoni hypothetical protein 0.0164 0.3209 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0359 0.1119
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.1696 0.5283
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0065 0.1059 0.5332
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.0359 0.0551
Schistosoma mansoni hypothetical protein 0.0032 0.0359 0.1119
Trichomonas vaginalis aldo/keto reductase, putative 0.0032 0.0359 0.0551
Echinococcus granulosus aldehyde reductase 0.0023 0.0159 0.0497
Schistosoma mansoni hypothetical protein 0.0069 0.1159 0.3612
Loa Loa (eye worm) hypothetical protein 0.0453 0.9429 1
Brugia malayi Flap endonuclease-1 0.0028 0.0264 0.028
Giardia lamblia Aldose reductase 0.0032 0.0359 0.0551
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0359 0.1119
Entamoeba histolytica aldose reductase, putative 0.0032 0.0359 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0359 0.0381
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0359 0.1119
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0032 0.0359 0.1998
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0099 0.1797 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.1159 0.1229
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.1696 0.5283
Brugia malayi glucose-6-phosphate dehydrogenase 0.0099 0.1797 0.1906
Loa Loa (eye worm) hypothetical protein 0.0024 0.0182 0.0194
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0032 0.0359 0.0381
Schistosoma mansoni pol-related 0.0032 0.0359 0.1119
Schistosoma mansoni aldo-keto reductase 0.0032 0.0359 0.1119
Trypanosoma brucei aldo-keto reductase, putative 0.0032 0.0359 0.1998
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.0359 0.0551
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0032 0.0359 0.1998
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0108 0.1986 1
Echinococcus multilocularis RUN 0.0024 0.0182 0.0569
Echinococcus granulosus flap endonuclease 1 0.0028 0.0264 0.0823
Brugia malayi Doublecortin family protein 0.0024 0.0182 0.0194
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0108 0.1986 1
Loa Loa (eye worm) oxidoreductase 0.0032 0.0359 0.0381
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0094 0.1696 0.1798
Trypanosoma brucei prostaglandin f synthase 0.0032 0.0359 0.1998
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0359 0.1119
Mycobacterium tuberculosis Probable oxidoreductase 0.0032 0.0359 0.8802
Brugia malayi hypothetical protein 0.0453 0.9429 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0359 0.1119
Schistosoma mansoni hypothetical protein 0.0032 0.0359 0.1119
Schistosoma mansoni hypothetical protein 0.0032 0.0359 0.1119
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0032 0.0359 0.0381
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0359 0.1119
Onchocerca volvulus 0.0032 0.0359 0.0191
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0065 0.1059 0.4869
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.0359 0.0551
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.0359 0.0551
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0033 0.0375 0.2086
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.1696 0.5283
Echinococcus multilocularis aldo keto reductase 0.0032 0.0359 0.1119
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0359 0.1119
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0359 0.1119
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.1159 0.1229
Loa Loa (eye worm) p25-alpha family protein 0.0355 0.7314 0.7757
Onchocerca volvulus 0.0032 0.0359 0.0191
Loa Loa (eye worm) hypothetical protein 0.0024 0.0182 0.0194
Schistosoma mansoni hypothetical protein 0.0024 0.0182 0.0569
Brugia malayi hypothetical protein 0.0024 0.0182 0.0194
Trypanosoma cruzi aldo/keto reductase, putative 0.0032 0.0359 0.1998
Onchocerca volvulus TPPP family protein homolog 0.0355 0.7314 0.7712
Brugia malayi hypothetical protein 0.0024 0.0182 0.0194
Onchocerca volvulus 0.0032 0.0359 0.0191
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0032 0.0359 0.0551
Brugia malayi follicle stimulating hormone receptor 0.028 0.569 0.6035
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.1696 0.5283
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0108 0.1986 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.0359 0.0551
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0032 0.0359 0.0381
Loa Loa (eye worm) hypothetical protein 0.0101 0.1848 0.196
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0028 0.0264 0.1469
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.569 0.6035
Leishmania major aldo-keto reductase-like protein 0.0032 0.0359 0.1998
Echinococcus granulosus aldo keto reductase 0.0032 0.0359 0.1119
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0108 0.1986 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0359 0.1119
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.0359 0.0551
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0359 0.1119
Echinococcus multilocularis aldo keto reductase 0.0032 0.0359 0.1119
Echinococcus granulosus geminin 0.0164 0.3209 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0359 0.1119
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0099 0.1797 0.5
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0108 0.1986 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.1696 0.5283
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.1848 0.196
Plasmodium falciparum flap endonuclease 1 0.0028 0.0264 0.1329
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0182 0.0569
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0099 0.1797 0.5599
Echinococcus granulosus Polycystic kidney disease protein 0.0024 0.0182 0.0569
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0359 0.1119
Schistosoma mansoni hypothetical protein 0.0164 0.3209 1
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0099 0.1797 1
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0028 0.0264 0.1469
Loa Loa (eye worm) flap endonuclease-1 0.0028 0.0264 0.028
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0359 0.1119
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0108 0.1986 1
Schistosoma mansoni rab6-interacting 0.0024 0.0182 0.0569
Echinococcus granulosus aldo keto reductase 0.0032 0.0359 0.1119
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0359 0.1119
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.0359 0.0551
Echinococcus granulosus GPCR family 2 0.0032 0.0359 0.1119
Entamoeba histolytica aldose reductase, putative 0.0032 0.0359 1
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0099 0.1797 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0108 0.1986 1
Plasmodium vivax flap endonuclease 1, putative 0.0028 0.0264 0.1329
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.0359 0.0551
Echinococcus multilocularis geminin 0.0164 0.3209 1
Loa Loa (eye worm) oxidoreductase 0.0032 0.0359 0.0381
Onchocerca volvulus 0.0032 0.0359 0.0191
Echinococcus multilocularis flap endonuclease 1 0.0028 0.0264 0.0823
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0359 0.1119
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.1848 0.196
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.2736 0.8524
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0359 0.1119
Echinococcus granulosus RUN 0.0024 0.0182 0.0569
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0359 0.1119
Entamoeba histolytica aldose reductase, putative 0.0032 0.0359 1
Schistosoma mansoni loxhd1 0.0024 0.0182 0.0569
Echinococcus multilocularis aldo keto reductase 0.0032 0.0359 0.1119
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0182 0.0569
Echinococcus granulosus aldo keto reductase 0.0032 0.0359 0.1119
Trichomonas vaginalis aldo/keto reductase, putative 0.0032 0.0359 0.0551
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0182 0.0569
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0032 0.0359 0.0551

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.9362 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) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 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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