Detailed information for compound 441235

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.624 | Formula: C29H38N2O2
  • H donors: 0 H acceptors: 2 LogP: 7.25 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CC(C(C)C)CCCCCn1c(C)nc(c1c1ccccc1)c1ccccc1
  • InChi: 1S/C29H38N2O2/c1-5-33-27(32)21-26(22(2)3)19-13-8-14-20-31-23(4)30-28(24-15-9-6-10-16-24)29(31)25-17-11-7-12-18-25/h6-7,9-12,15-18,22,26H,5,8,13-14,19-21H2,1-4H3
  • InChiKey: RZJZSMOCWTXXTM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.0996 0.2469
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0358 0.1772
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0513 1
Schistosoma mansoni lipoxygenase 0.0163 0.1362 0.6786
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.005 0.0047
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0015 0.0003 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.007 0.0513 1
Trichomonas vaginalis CAMK family protein kinase 0.0054 0.0358 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0054 0.0358 0.0882
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.007 0.0513 0.1268
Schistosoma mansoni ap endonuclease 0.002 0.005 0.0237
Brugia malayi photoreceptor-specific nuclear receptor 0.0139 0.1146 0.1144
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0513 0.2547
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.0996 0.2469
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0054 0.0358 0.0882
Leishmania major fatty-acid desaturase, putative 0.1104 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.005 0.0929
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.005 0.005
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.005 0.0118
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0154 0.0151
Schistosoma mansoni lamin 0.0031 0.0154 0.0753
Onchocerca volvulus 0.1104 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0054 0.0358 1
Trichomonas vaginalis CAMK family protein kinase 0.0054 0.0358 1
Trichomonas vaginalis CAMK family protein kinase 0.0054 0.0358 1
Echinococcus multilocularis musashi 0.0031 0.0154 0.0375
Giardia lamblia Kinase, PLK 0.0054 0.0358 1
Echinococcus granulosus lamin dm0 0.0031 0.0154 0.0375
Loa Loa (eye worm) hypothetical protein 0.0039 0.0224 0.0224
Entamoeba histolytica serine/threonine protein kinase, putative 0.0054 0.0358 1
Entamoeba histolytica hypothetical protein 0.002 0.0054 0.0111
Echinococcus multilocularis lamin 0.0031 0.0154 0.0375
Loa Loa (eye worm) hypothetical protein 0.012 0.0968 0.0968
Echinococcus multilocularis tar DNA binding protein 0.0036 0.0196 0.048
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0154 0.0154
Loa Loa (eye worm) TK/ROR protein kinase 0.0032 0.0159 0.0159
Onchocerca volvulus Huntingtin homolog 0.012 0.0968 0.0827
Brugia malayi hypothetical protein 0.0039 0.0224 0.0221
Onchocerca volvulus 0.0032 0.0159 0.0006
Brugia malayi TAR-binding protein 0.0036 0.0196 0.0193
Echinococcus granulosus lipoxygenase domain containing protein 0.0039 0.0224 0.055
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0513 1
Trichomonas vaginalis CAMK family protein kinase 0.0054 0.0358 1
Schistosoma mansoni tar DNA-binding protein 0.0036 0.0196 0.0964
Trypanosoma cruzi fatty acid desaturase, putative 0.1104 1 1
Schistosoma mansoni hypothetical protein 0.0096 0.0748 0.3718
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0513 1
Schistosoma mansoni polycystin 1-related 0.0039 0.0224 0.1105
Loa Loa (eye worm) hypothetical protein 0.0123 0.0996 0.0996
Echinococcus granulosus geminin 0.0096 0.0748 0.1851
Onchocerca volvulus 0.0039 0.0224 0.0072
Trypanosoma cruzi fatty acid desaturase, putative 0.1104 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 0.0513 0.051
Entamoeba histolytica hypothetical protein 0.002 0.0054 0.0111
Onchocerca volvulus Serine\/threonine kinase homolog 0.0054 0.0358 0.0207
Plasmodium falciparum LCCL domain-containing protein 0.0039 0.0224 0.0221
Loa Loa (eye worm) hypothetical protein 0.012 0.0968 0.0968
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0015 0.0003 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.0032 0.0159 0.0389
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.002 0.0054 0.0126
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.1104 1 1
Onchocerca volvulus 0.1104 1 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0005 0.0006
Trypanosoma cruzi fatty acid desaturase, putative 0.1104 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0054 0.0358 1
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0015 0.0003 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0233 0.2006 0.4979
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0032 0.0159 0.0156
Echinococcus granulosus lamin 0.0031 0.0154 0.0375
Schistosoma mansoni tar DNA-binding protein 0.0036 0.0196 0.0964
Trypanosoma brucei fatty acid desaturase, putative 0.1104 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0036 0.0196 0.0196
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.005 1
Entamoeba histolytica hypothetical protein 0.002 0.0054 0.0111
Loa Loa (eye worm) transcription factor SMAD2 0.0068 0.0487 0.0487
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.0996 0.2469
Schistosoma mansoni intermediate filament proteins 0.0031 0.0154 0.0753
Loa Loa (eye worm) amidase 0.0015 0.0003 0.0003
Plasmodium falciparum cysteine repeat modular protein 1 0.0032 0.0159 0.0156
Loa Loa (eye worm) hypothetical protein 0.0031 0.0154 0.0154
Brugia malayi MH2 domain containing protein 0.0068 0.0487 0.0485
Echinococcus multilocularis lipoxygenase domain containing protein 0.0039 0.0224 0.055
Loa Loa (eye worm) hypothetical protein 0.0139 0.1146 0.1146
Brugia malayi Doublecortin family protein 0.0039 0.0224 0.0221
Schistosoma mansoni transcription factor LCR-F1 0.002 0.0054 0.0254
Schistosoma mansoni lipoxygenase 0.0233 0.2006 1
Loa Loa (eye worm) amidase 0.0015 0.0003 0.0003
Trichomonas vaginalis CAMK family protein kinase 0.0026 0.011 0.1934
Plasmodium falciparum stearoyl-CoA desaturase 0.1104 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.0996 0.2469
Echinococcus granulosus tar DNA binding protein 0.0036 0.0196 0.048
Loa Loa (eye worm) acyl-CoA desaturase 0.1104 1 1
Brugia malayi intermediate filament protein 0.0031 0.0154 0.0151
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.005 0.0047
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0154 0.0154
Leishmania major hypothetical protein, conserved 0.0032 0.0159 0.0156
Schistosoma mansoni rab6-interacting 0.0039 0.0224 0.1105
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0054 0.0358 0.0358
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.005 0.0047
Echinococcus granulosus Polycystic kidney disease protein 0.0039 0.0224 0.055
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.002 0.0018
Brugia malayi amidase 0.0123 0.0996 0.0993
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.005 0.0047
Echinococcus multilocularis geminin 0.0096 0.0748 0.1851
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.005 0.0047
Trypanosoma cruzi hypothetical protein, conserved 0.0032 0.0159 0.0156
Loa Loa (eye worm) hypothetical protein 0.0031 0.0148 0.0148
Brugia malayi Protein kinase domain containing protein 0.0032 0.0159 0.0156
Brugia malayi hypothetical protein 0.0039 0.0224 0.0221
Loa Loa (eye worm) hypothetical protein 0.0015 0.0005 0.0005
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0513 0.2547
Schistosoma mansoni tar DNA-binding protein 0.0036 0.0196 0.0964
Schistosoma mansoni lamin 0.0031 0.0154 0.0753
Echinococcus granulosus neuropeptide s receptor 0.0453 0.4025 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0123 0.0996 0.4959
Loa Loa (eye worm) RNA binding protein 0.0036 0.0196 0.0196
Echinococcus multilocularis neuropeptide s receptor 0.0453 0.4025 1
Brugia malayi RNA recognition motif domain containing protein 0.0036 0.0196 0.0193
Echinococcus multilocularis lamin dm0 0.0031 0.0154 0.0375
Onchocerca volvulus Huntingtin homolog 0.012 0.0968 0.0827
Brugia malayi Kringle domain containing protein 0.0032 0.0159 0.0156
Trichomonas vaginalis CAMK family protein kinase 0.0054 0.0358 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0039 0.0224 0.055
Onchocerca volvulus 0.0039 0.0224 0.0072
Echinococcus granulosus neuropeptide receptor A26 0.0453 0.4025 1
Schistosoma mansoni loxhd1 0.0039 0.0224 0.1105
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.005 0.0118
Echinococcus granulosus tissue type plasminogen activator 0.0032 0.0159 0.0389
Brugia malayi hypothetical protein 0.002 0.0054 0.0051
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0054 0.0358 0.0355
Loa Loa (eye worm) hypothetical protein 0.0039 0.0224 0.0224
Entamoeba histolytica hypothetical protein 0.002 0.0054 0.0111
Schistosoma mansoni hypothetical protein 0.0096 0.0748 0.3718
Schistosoma mansoni rab6-interacting 0.0039 0.0224 0.1105
Schistosoma mansoni ap endonuclease 0.002 0.005 0.0237
Schistosoma mansoni tar DNA-binding protein 0.0036 0.0196 0.0964
Echinococcus multilocularis Polycystic kidney disease protein 0.0039 0.0224 0.055
Brugia malayi serine/threonine-protein kinase plk-2 0.0054 0.0358 0.0355
Echinococcus granulosus intermediate filament protein 0.0031 0.0154 0.0375
Trichomonas vaginalis CAMK family protein kinase 0.0026 0.011 0.1934
Echinococcus granulosus RUN 0.0039 0.0224 0.055
Trypanosoma cruzi polo-like protein kinase, putative 0.0054 0.0358 0.0355
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.005 0.0929
Loa Loa (eye worm) hypothetical protein 0.0032 0.0159 0.0159
Schistosoma mansoni amidase 0.0123 0.0996 0.4959
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0005 0.0006
Echinococcus multilocularis neuropeptide receptor A26 0.0453 0.4025 1
Schistosoma mansoni kinase 0.0027 0.0116 0.0566
Loa Loa (eye worm) MH2 domain-containing protein 0.0068 0.0487 0.0487
Schistosoma mansoni hypothetical protein 0.0032 0.0159 0.0781
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.002 0.0054 0.0126
Trypanosoma brucei polo-like protein kinase 0.0054 0.0358 0.0355
Brugia malayi RNA binding protein 0.0036 0.0196 0.0193
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0233 0.2006 0.4979
Leishmania major stearic acid desaturase, putative 0.1104 1 1
Loa Loa (eye worm) TAR-binding protein 0.0036 0.0196 0.0196
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 0.0513 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0039 0.0224 0.055
Trypanosoma cruzi polo-like protein kinase, putative 0.0054 0.0358 0.0355
Echinococcus multilocularis RUN 0.0039 0.0224 0.055
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.005 0.0047
Brugia malayi hypothetical protein 0.012 0.0968 0.0966
Toxoplasma gondii kringle domain-containing protein 0.0032 0.0159 0.2357
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.005 0.0047
Schistosoma mansoni hypothetical protein 0.002 0.0054 0.0254
Loa Loa (eye worm) doublecortin family protein 0.0039 0.0224 0.0224
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 0.0513 0.1268
Plasmodium vivax multidomain scavenger receptor, putative 0.0039 0.0224 0.0221
Schistosoma mansoni tar DNA-binding protein 0.0036 0.0196 0.0964
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.005 1
Schistosoma mansoni hypothetical protein 0.0039 0.0224 0.1105
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.002 0.002

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of human FAAH expressed in H4 cells ChEMBL. 17459705
IC50 (binding) > 100 uM Inhibition of human FAAH expressed in H4 cells ChEMBL. 17459705

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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