Detailed information for compound 1185799

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 271.354 | Formula: C17H21NO2
  • H donors: 1 H acceptors: 1 LogP: 1.82 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1[C@@]13CCN[C@H](C2)[C@@H]3CCC(=O)C1
  • InChi: 1S/C17H21NO2/c1-20-15-4-2-3-11-9-14-13-6-5-12(19)10-17(13,16(11)15)7-8-18-14/h2-4,13-14,18H,5-10H2,1H3/t13-,14+,17-/m0/s1
  • InChiKey: XRMNYINHOKAXSO-VBQJREDUSA-N  

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
Trichomonas vaginalis glucosylceramidase, putative 0.0363 0.6429 0.6421
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0217 0.3681 0.3681
Brugia malayi Pre-SET motif family protein 0.0213 0.3605 0.3605
Echinococcus multilocularis lamin 0.006 0.0747 0.2342
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0283 0.4847
Onchocerca volvulus 0.005 0.0561 0.0872
Onchocerca volvulus Glucosylceramidase homolog 0.0363 0.6429 1
Onchocerca volvulus 0.006 0.0747 0.1161
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0038 0.0321 0.5563
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0054 0.0623 0.0623
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.059 0.059
Echinococcus granulosus ryanodine receptor 44f 0.0155 0.2522 0.7912
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0187 0.0586
Brugia malayi MH2 domain containing protein 0.0138 0.2198 0.2198
Echinococcus multilocularis ryanodine receptor 44f 0.0155 0.2522 0.7912
Loa Loa (eye worm) hypothetical protein 0.0038 0.0321 0.0321
Loa Loa (eye worm) hypothetical protein 0.0038 0.0321 0.0321
Schistosoma mansoni ap endonuclease 0.0022 0.0022 0.0042
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.005 0.0561 1
Entamoeba histolytica MIR domain protein 0.0034 0.0252 0.4268
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0187 0.0368
Mycobacterium ulcerans acyl-CoA synthetase 0.005 0.0561 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.014 0.014
Echinococcus multilocularis histone acetyltransferase MYST2 0.0054 0.0623 0.1955
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0501 0.0985
Trichomonas vaginalis glucosylceramidase, putative 0.0363 0.6429 0.6421
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0187 0.0586
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0191 0.3188 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0183 0.3044 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0022 0.0068
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0176 0.2923 0.5751
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.005 0.0561 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0054 0.0623 0.1955
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0022 0.0022
Brugia malayi mbt repeat family protein 0.0047 0.0501 0.0501
Echinococcus granulosus SAM and MBT domain containing protein 0.0047 0.0501 0.157
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0054 0.0623 0.1955
Echinococcus granulosus polycomb protein SCMH1 0.0047 0.0501 0.157
Loa Loa (eye worm) hypothetical protein 0.0036 0.0281 0.0281
Trichomonas vaginalis glucosylceramidase, putative 0.0383 0.6796 0.6789
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0034 0.0252 0.0495
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0166 0.052
Echinococcus granulosus stromal cell derived factor 2 0.0034 0.0252 0.0789
Leishmania major 4-coumarate:coa ligase-like protein 0.005 0.0561 0.2801
Loa Loa (eye worm) hypothetical protein 0.0038 0.0321 0.0321
Loa Loa (eye worm) hypothetical protein 0.0031 0.0187 0.0187
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0187 0.0368
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0022 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.006 0.0747 0.0747
Brugia malayi cation channel family protein 0.0332 0.5831 0.5831
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.0501 0.0501
Onchocerca volvulus 0.0031 0.0187 0.0291
Loa Loa (eye worm) hypothetical protein 0.005 0.0561 0.0561
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0283 0.4847
Schistosoma mansoni hypothetical protein 0.0036 0.0281 0.0553
Entamoeba histolytica acyl-coA synthetase, putative 0.005 0.0561 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.005 0.0561 1
Mycobacterium ulcerans acyl-CoA synthetase 0.005 0.0561 1
Brugia malayi intermediate filament protein 0.006 0.0747 0.0747
Schistosoma mansoni ap endonuclease 0.0022 0.0022 0.0042
Brugia malayi AMP-binding enzyme family protein 0.005 0.0561 0.0561
Trichomonas vaginalis glucosylceramidase, putative 0.0363 0.6429 0.6421
Schistosoma mansoni myelin transcription factor 1 myt1 0.0054 0.0623 0.1226
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.005 0.0561 1
Trichomonas vaginalis glucosylceramidase, putative 0.0363 0.6429 0.6421
Onchocerca volvulus 0.0034 0.0252 0.0391
Schistosoma mansoni lamin 0.006 0.0747 0.1469
Loa Loa (eye worm) transcription factor SMAD2 0.0138 0.2198 0.2198
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0029 0.0161 0.0505
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0283 0.4847
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0183 0.3044 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0191 0.3188 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0022 0.0068
Loa Loa (eye worm) hypothetical protein 0.006 0.0747 0.0747
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0038 0.0321 0.5
Schistosoma mansoni lamin 0.006 0.0747 0.1469
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0047 0.0501 0.0779
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0032 0.0221 0.0221
Onchocerca volvulus 0.0047 0.0501 0.0779
Loa Loa (eye worm) hypothetical protein 0.0054 0.0623 0.0623
Loa Loa (eye worm) hypothetical protein 0.0211 0.3575 0.3575
Schistosoma mansoni ryanodine receptor related 0.0217 0.3681 0.7242
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.005 0.0561 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0321 0.0321
Loa Loa (eye worm) intermediate filament protein 0.006 0.0747 0.0747
Loa Loa (eye worm) ryanodine receptor 0.0059 0.0712 0.0712
Mycobacterium ulcerans fatty-acid-CoA ligase 0.005 0.0561 1
Trichomonas vaginalis mannosyltransferase 1, putative 0.0034 0.0252 0.0231
Echinococcus multilocularis lamin dm0 0.006 0.0747 0.2342
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0029 0.0161 0.0505
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.059 0.059
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0059 0.0712 0.1402
Echinococcus granulosus lamin 0.006 0.0747 0.2342
Trichomonas vaginalis glucosylceramidase, putative 0.0363 0.6429 0.6421
Loa Loa (eye worm) MBCTL1 0.0054 0.0623 0.0623
Loa Loa (eye worm) hypothetical protein 0.005 0.0561 0.0561
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.005 0.0561 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 0.2198 0.2198
Echinococcus multilocularis musashi 0.006 0.0747 0.2342
Onchocerca volvulus 0.006 0.0747 0.1161
Leishmania major 4-coumarate:coa ligase-like protein 0.005 0.0561 0.2801
Brugia malayi Intermediate filament tail domain containing protein 0.006 0.0747 0.0747
Entamoeba histolytica acyl-CoA synthetase, putative 0.005 0.0561 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.014 0.014
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0187 1
Mycobacterium ulcerans hypothetical protein 0.005 0.0561 1
Schistosoma mansoni intermediate filament proteins 0.006 0.0747 0.1469
Loa Loa (eye worm) hypothetical protein 0.0029 0.0161 0.0161
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0022 0.0022
Mycobacterium ulcerans acyl-CoA synthetase 0.005 0.0561 1
Brugia malayi AMP-binding enzyme family protein 0.005 0.0561 0.0561
Loa Loa (eye worm) MIR domain-containing protein 0.0034 0.0252 0.0252
Echinococcus multilocularis stromal cell derived factor 2 0.0034 0.0252 0.0789
Loa Loa (eye worm) hypothetical protein 0.0059 0.0726 0.0726
Loa Loa (eye worm) hypothetical protein 0.0047 0.0501 0.0501
Leishmania major 4-coumarate:coa ligase-like protein 0.005 0.0561 0.2801
Echinococcus granulosus ryanodine receptor 44f 0.012 0.1871 0.5869
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0283 0.4847
Echinococcus multilocularis ryanodine receptor 44f 0.012 0.1871 0.5869
Plasmodium vivax SET domain protein, putative 0.0031 0.0187 0.5514
Schistosoma mansoni hypothetical protein 0.0292 0.5083 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0022 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0022 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0187 0.0368
Brugia malayi AMP-binding enzyme family protein 0.005 0.0561 0.0561
Brugia malayi MIR domain containing protein 0.0034 0.0252 0.0252
Loa Loa (eye worm) hypothetical protein 0.0207 0.35 0.35
Loa Loa (eye worm) hypothetical protein 0.005 0.0561 0.0561
Schistosoma mansoni inositol 145-trisphosphate receptor 0.027 0.4672 0.9193
Trichomonas vaginalis set domain proteins, putative 0.0242 0.4156 0.4143
Echinococcus granulosus lamin dm0 0.006 0.0747 0.2342
Onchocerca volvulus 0.0242 0.4156 0.6465
Echinococcus multilocularis SAM and MBT domain containing protein 0.0047 0.0501 0.157
Plasmodium vivax acyl-CoA synthetase, putative 0.0038 0.0321 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0281 0.0281
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0187 0.0586
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.3605 0.3605
Echinococcus multilocularis polycomb protein SCMH1 0.0047 0.0501 0.157
Loa Loa (eye worm) hypothetical protein 0.0155 0.2522 0.2522
Brugia malayi cytoplasmic intermediate filament protein 0.0032 0.0221 0.0221
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0501 0.0985
Loa Loa (eye worm) hypothetical protein 0.0052 0.059 0.059
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0047 0.0501 0.0985
Brugia malayi Pre-SET motif family protein 0.0031 0.0187 0.0187
Echinococcus granulosus intermediate filament protein 0.006 0.0747 0.2342
Trichomonas vaginalis glucosylceramidase, putative 0.0363 0.6429 0.6421
Loa Loa (eye worm) hypothetical protein 0.0038 0.0321 0.0321
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.005 0.0561 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0054 0.0623 0.1955
Leishmania major hypothetical protein, conserved 0.0124 0.1946 1
Trichomonas vaginalis glucosylceramidase, putative 0.0363 0.6429 0.6421
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0038 0.0321 0.5563
Brugia malayi mbt repeat family protein 0.0047 0.0501 0.0501
Loa Loa (eye worm) hypothetical protein 0.0176 0.2923 0.2923
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.005 0.0561 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0187 0.0368
Plasmodium falciparum acyl-CoA synthetase 0.0038 0.0321 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.059 0.059
Trichomonas vaginalis glucosylceramidase, putative 0.0383 0.6796 0.6789

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 50 % Inhibition of electric eel AChE at 500 uM by Ellman's method ChEMBL. 20580236

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

No literature references available for this target.

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