Detailed information for compound 159999

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 291.36 | Formula: C17H22FNO2
  • H donors: 0 H acceptors: 1 LogP: 3.09 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1C2CC[C@H](N2C)C[C@@H]1c1ccc(c(c1)C)F
  • InChi: 1S/C17H22FNO2/c1-10-8-11(4-6-14(10)18)13-9-12-5-7-15(19(12)2)16(13)17(20)21-3/h4,6,8,12-13,15-16H,5,7,9H2,1-3H3/t12?,13-,15?,16?/m1/s1
  • InChiKey: JWQGRCSMNJKNOQ-OLTNMRKISA-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 serotonin transporter 0.0292 0.1751 0.201
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.1751 0.201
Loa Loa (eye worm) hypothetical protein 0.0292 0.1751 0.201
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.006 0.0072 0.0083
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0605 0.4012 0.4607
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1256 0.8709 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.0821 0.0942
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.005 0 0.5
Onchocerca volvulus 0.0066 0.012 0.0686
Loa Loa (eye worm) carbonic anhydrase 3 0.1256 0.8709 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0605 0.4012 0.4607
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0163 0.0821 0.0942
Loa Loa (eye worm) serotonin transporter b 0.0292 0.1751 0.201
Trichomonas vaginalis maltose O-acetyltransferase, putative 0.0066 0.012 0.0048
Plasmodium falciparum carbonic anhydrase 0.0605 0.4012 1
Schistosoma mansoni carbonic anhydrase-related 0.0605 0.4012 0.4607
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0952 0.6517 1
Schistosoma mansoni hypothetical protein 0.0728 0.49 0.5627
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0069 0.0139 1
Onchocerca volvulus 0.0292 0.1751 1
Trichomonas vaginalis conserved hypothetical protein 0.1434 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0605 0.4012 0.4607
Schistosoma mansoni hypothetical protein 0.0052 0.0015 0.0017
Brugia malayi Calcitonin receptor-like protein seb-1 0.0163 0.0821 0.0942
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1256 0.8709 1
Echinococcus multilocularis geminin 0.0728 0.49 0.5627
Schistosoma mansoni hypothetical protein 0.0605 0.4012 0.4607
Loa Loa (eye worm) hypothetical protein 0.0052 0.0015 0.0017
Echinococcus multilocularis carbonic anhydrase 0.0605 0.4012 0.4607
Leishmania major carbonic anhydrase family protein, putative 0.1115 0.7697 0.8829
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0163 0.0821 0.0942
Echinococcus multilocularis GPCR, family 2 0.0052 0.0015 0.0017
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.1751 0.201
Schistosoma mansoni jumonji domain containing protein 0.0077 0.0198 0.0227
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0097 0.0341 0.0392
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0605 0.4012 0.4607
Schistosoma mansoni carbonic anhydrase 0.0605 0.4012 0.4607
Trichomonas vaginalis conserved hypothetical protein 0.0066 0.012 0.0048
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0052 0.0015 0.0017
Echinococcus granulosus serotonin transporter 0.0292 0.1751 0.201
Loa Loa (eye worm) hypothetical protein 0.0605 0.4012 0.4607
Schistosoma mansoni hypothetical protein 0.0052 0.0015 0.0017
Echinococcus granulosus dynactin 5 p25 0.0069 0.0139 0.016
Toxoplasma gondii exonuclease III APE 0.006 0.0072 0.018
Trypanosoma brucei carbonic anhydrase-like protein 0.1256 0.8709 1
Schistosoma mansoni ap endonuclease 0.006 0.0072 0.0083
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1256 0.8709 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.006 0.0072 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0633 0.4214 0.6427
Loa Loa (eye worm) latrophilin receptor protein 2 0.0052 0.0015 0.0017
Echinococcus granulosus carbonic anhydrase 0.0605 0.4012 0.4607
Schistosoma mansoni hypothetical protein 0.0112 0.0448 0.0514
Loa Loa (eye worm) hypothetical protein 0.0051 0.0008 0.0009
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0069 0.0139 1
Mycobacterium ulcerans carbonic anhydrase 0.1115 0.7697 0.768
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0052 0.0015 0.0017
Schistosoma mansoni carbonic anhydrase-related 0.0605 0.4012 0.4607
Loa Loa (eye worm) transcription factor SMAD2 0.0534 0.3497 0.4016
Schistosoma mansoni hypothetical protein 0.0052 0.0015 0.0017
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1256 0.8709 1
Loa Loa (eye worm) hypothetical protein 0.1184 0.8192 0.9406
Brugia malayi jmjC domain containing protein 0.0097 0.0341 0.0392
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1256 0.8709 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.1751 0.201
Trichomonas vaginalis conserved hypothetical protein 0.1434 1 1
Echinococcus granulosus carbonic anhydrase II 0.1256 0.8709 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.1751 0.201
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1256 0.8709 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.006 0.0072 0.0083
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0605 0.4012 0.4607
Echinococcus granulosus geminin 0.0728 0.49 0.5627
Echinococcus multilocularis carbonic anhydrase 0.0605 0.4012 0.4607
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0069 0.0139 0.0104
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0052 0.0015 0.0017
Loa Loa (eye worm) hypothetical protein 0.0112 0.0448 0.0514
Loa Loa (eye worm) hypothetical protein 0.0292 0.1751 0.201
Loa Loa (eye worm) hypothetical protein 0.0605 0.4012 0.4607
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0083 0.0095
Schistosoma mansoni hypothetical protein 0.0052 0.0015 0.0017
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.1751 0.201
Toxoplasma gondii hypothetical protein 0.0605 0.4012 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1256 0.8709 1
Echinococcus multilocularis carbonic anhydrase 0.0605 0.4012 0.4607
Schistosoma mansoni carbonic anhydrase-related 0.0605 0.4012 0.4607
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.006 0.0072 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.006 0.0072 0.0083
Echinococcus granulosus GPCR family 2 0.0052 0.0015 0.0017
Entamoeba histolytica carbonic anhydrase, putative 0.1115 0.7697 1
Entamoeba histolytica ankyrin, putative 0.0069 0.0139 0.0088
Brugia malayi exodeoxyribonuclease III family protein 0.006 0.0072 0.0083
Echinococcus granulosus carbonic anhydrase 0.0605 0.4012 0.4607
Leishmania major carbonic anhydrase-like protein 0.1256 0.8709 1
Entamoeba histolytica acetyltransferase, putative 0.0069 0.0139 0.0088
Brugia malayi MH2 domain containing protein 0.0534 0.3497 0.4016
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0097 0.0341 0.0392
Schistosoma mansoni ap endonuclease 0.006 0.0072 0.0083
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1115 0.7697 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0605 0.4012 0.4607
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0.1751 1
Brugia malayi latrophilin 2 splice variant baaae 0.0112 0.0448 0.0514
Loa Loa (eye worm) MH2 domain-containing protein 0.0534 0.3497 0.4016
Echinococcus granulosus carbonic anhydrase 0.0605 0.4012 0.4607
Mycobacterium ulcerans transferase 0.0066 0.012 0.0048
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0052 0.0015 0.0017
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.006 0.0072 0.018
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.1751 0.201
Schistosoma mansoni carbonic anhydrase 0.1115 0.7697 0.8838
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0482 0.3125 0.4738
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0052 0.0015 0.0017
Brugia malayi Latrophilin receptor protein 2 0.0052 0.0015 0.0017
Schistosoma mansoni hypothetical protein 0.0728 0.49 0.5627
Echinococcus multilocularis carbonic anhydrase II 0.1256 0.8709 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.81 nM Concentration required to inhibit 50% of radioligand binding ([3H]-WIN 35428) to the dopamine (DA) transporter in rat ChEMBL. 8071935
IC50 (binding) = 2.95 nM Concentration required to inhibit 50% of radioligand binding ([3H]-WIN 35428) to the dopamine (DA) transporter in rat ChEMBL. 8071935

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

1 literature reference was collected for this gene.

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