Detailed information for compound 114197

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 227.226 | Formula: C12H12F3N
  • H donors: 1 H acceptors: 0 LogP: 2.3 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@@H]1CC2CC1c1c2cc(cc1)C(F)(F)F
  • InChi: 1S/C12H12F3N/c13-12(14,15)7-1-2-8-9(5-7)6-3-10(8)11(16)4-6/h1-2,5-6,10-11H,3-4,16H2/t6?,10?,11-/m1/s1
  • InChiKey: YVQIQERXVFKDDA-BPUQOXDZSA-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
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0067 0.022 0.7565
Leishmania major protein kinase, putative 0.0079 0.0289 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0067 0.022 0.2337
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0079 0.0289 1
Brugia malayi Protein kinase domain containing protein 0.0079 0.0289 0.0282
Echinococcus multilocularis mitogen activated protein kinase 0.0067 0.022 0.0213
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0067 0.022 0.2337
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0077 0.0279 0.8914
Schistosoma mansoni inositol monophosphatase 0.0077 0.0279 0.0272
Schistosoma mansoni hypothetical protein 0.0063 0.0195 0.0188
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.019 0.0183
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0406 0.2252 0.2247
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0079 0.0289 1
Onchocerca volvulus Alhambra homolog 0.0063 0.0195 0.0455
Onchocerca volvulus 0.0064 0.0199 0.0464
Trichomonas vaginalis inositol monophosphatase, putative 0.0077 0.0279 0.0708
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0192 0.097 0.0964
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0067 0.022 0.3073
Schistosoma mansoni jumonji domain containing protein 0.0164 0.0801 0.0795
Echinococcus granulosus SAM and MBT domain containing protein 0.0258 0.1362 0.1362
Brugia malayi MAP kinase sur-1 0.0067 0.022 0.0213
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0258 0.1362 0.1356
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0077 0.0279 0.0708
Schistosoma mansoni hypothetical protein 0.0663 0.3797 0.3792
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.019 0.6485
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0077 0.0279 0.0708
Onchocerca volvulus 0.0252 0.1326 0.3187
Schistosoma mansoni serine/threonine protein kinase 0.1697 1 1
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0079 0.0289 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0063 0.0195 0.0188
Schistosoma mansoni survival motor neuron protein 0.0051 0.0124 0.0117
Echinococcus granulosus protein kinase shaggy 0.0064 0.0199 0.0199
Plasmodium vivax hypothetical protein, conserved 0.0063 0.0195 0.6685
Echinococcus multilocularis 0.0072 0.0249 0.0242
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0079 0.0289 1
Schistosoma mansoni hypothetical protein 0.0051 0.0124 0.0117
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0064 0.0199 0.0192
Brugia malayi intracellular kinase 0.0064 0.0199 0.0192
Toxoplasma gondii PHD-finger domain-containing protein 0.0063 0.0195 0.6685
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.1697 1 1
Brugia malayi Pre-SET motif family protein 0.0221 0.1143 0.1136
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0406 0.2252 0.2252
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0067 0.022 0.3073
Schistosoma mansoni sex comb on midleg homolog 0.0279 0.1491 0.1485
Brugia malayi mbt repeat family protein 0.0721 0.4145 0.4141
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0069 0.023 1
Echinococcus granulosus dual specificity protein kinase clk2 0.0079 0.0289 0.0289
Onchocerca volvulus 0.0051 0.0124 0.0283
Loa Loa (eye worm) hypothetical protein 0.0072 0.0249 0.0242
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0192 0.097 0.0964
Schistosoma mansoni sex comb on midleg homolog 0.0279 0.1491 0.1485
Schistosoma mansoni lipoxygenase 0.0123 0.0553 0.0547
Giardia lamblia Kinase, CMGC MAPK 0.0067 0.022 0.2657
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0064 0.0199 0.0192
Loa Loa (eye worm) jmjC domain-containing protein 0.0076 0.0275 0.0268
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0237 0.1239 0.1233
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.022 0.0213
Trichomonas vaginalis set domain proteins, putative 0.0252 0.1326 1
Schistosoma mansoni inositol monophosphatase 0.0077 0.0279 0.0272
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0192 0.097 0.0964
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0079 0.0289 1
Echinococcus granulosus peregrin 0.0063 0.0195 0.0195
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0077 0.0279 1
Brugia malayi hypothetical protein 0.0251 0.1323 0.1317
Brugia malayi jmjC domain containing protein 0.0076 0.0275 0.0268
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0067 0.022 0.0213
Loa Loa (eye worm) jmjC domain-containing protein 0.013 0.0598 0.0592
Echinococcus granulosus lysine specific demethylase 5A 0.0076 0.0275 0.0275
Echinococcus multilocularis inositol monophosphatase 1 0.0077 0.0279 0.0272
Echinococcus multilocularis dual specificity protein kinase clk2 0.0079 0.0289 0.0282
Loa Loa (eye worm) PHD-finger family protein 0.0063 0.0195 0.0188
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0079 0.0289 0.0282
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0063 0.0195 0.0188
Loa Loa (eye worm) hypothetical protein 0.0721 0.4145 0.4141
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0192 0.097 0.097
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0007 0.0007
Onchocerca volvulus 0.0279 0.1491 0.3587
Loa Loa (eye worm) mbt repeat family protein 0.0258 0.1362 0.1356
Trypanosoma brucei protein kinase, putative 0.0067 0.022 0.2337
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0123 0.0553 0.0547
Echinococcus granulosus inositol monophosphatase 1 0.0077 0.0279 0.0279
Brugia malayi PHD-finger family protein 0.0063 0.0195 0.0188
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0079 0.0289 1
Brugia malayi mbt repeat family protein 0.0258 0.1362 0.1356
Plasmodium vivax glycogen synthase kinase 3, putative 0.0064 0.0199 0.6823
Plasmodium vivax serine/threonine kinase-1, putative 0.0079 0.0289 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0221 0.1143 0.1136
Trichomonas vaginalis CMGC family protein kinase 0.0067 0.022 0.0186
Giardia lamblia Kinase, CMGC CLK 0.0079 0.0289 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0077 0.0279 1
Echinococcus granulosus polycomb protein SCMH1 0.0279 0.1491 0.1491
Loa Loa (eye worm) hypothetical protein 0.0251 0.1323 0.1317
Trichomonas vaginalis CMGC family protein kinase 0.0067 0.022 0.0186
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0064 0.0199 0.6823
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.019 0.0183
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.1697 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0207 0.1056 0.1056
Echinococcus multilocularis survival motor neuron protein 1 0.0251 0.1323 0.1317
Echinococcus multilocularis SAM and MBT domain containing protein 0.0258 0.1362 0.1356
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0207 0.1056 0.105
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0067 0.022 0.2337
Echinococcus granulosus PHD finger protein rhinoceros 0.0063 0.0195 0.0195
Brugia malayi follicle stimulating hormone receptor 0.0237 0.1239 0.1233
Loa Loa (eye worm) inositol-1 0.0077 0.0279 0.0272
Loa Loa (eye worm) cytochrome P450 family protein 0.0061 0.0182 0.0176
Echinococcus multilocularis jumonji domain containing protein 0.0088 0.0343 0.0337
Toxoplasma gondii PHD-finger domain-containing protein 0.0063 0.0195 0.6685
Echinococcus multilocularis mitogen activated protein kinase 3 0.0067 0.022 0.0213
Schistosoma mansoni lipoxygenase 0.0086 0.0332 0.0325
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0123 0.0553 0.0553
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0079 0.0289 1
Trichomonas vaginalis CMGC family protein kinase 0.0067 0.022 0.0186
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0192 0.097 0.0964
Schistosoma mansoni jumonji/arid domain-containing protein 0.0076 0.0275 0.0268
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0077 0.0279 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0077 0.0279 0.8914
Brugia malayi Cytochrome P450 family protein 0.0061 0.0182 0.0176
Giardia lamblia Kinase, CMGC GSK 0.0064 0.0199 0.0417
Trichomonas vaginalis CMGC family protein kinase 0.0067 0.022 0.0186
Schistosoma mansoni serine/threonine protein kinase 0.0079 0.0289 0.0282
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0124 0.0117
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.019 0.0183
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0192 0.097 0.097
Echinococcus multilocularis protein kinase shaggy 0.0064 0.0199 0.0192
Loa Loa (eye worm) hypothetical protein 0.0108 0.0466 0.0459
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0077 0.0279 0.8914
Echinococcus granulosus survival motor neuron protein 1 0.0251 0.1323 0.1323
Echinococcus multilocularis peregrin 0.0063 0.0195 0.0188
Echinococcus granulosus mitogen activated protein kinase 0.0067 0.022 0.022
Schistosoma mansoni jumonji/arid domain-containing protein 0.0076 0.0275 0.0268
Brugia malayi Bromodomain containing protein 0.0063 0.0195 0.0188
Leishmania major protein kinase, putative 0.0079 0.0289 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0069 0.023 0.5
Giardia lamblia Kinase, CMGC GSK 0.0064 0.0199 0.0417
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0064 0.0199 0.0199
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0192 0.097 0.0964
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.019 0.019
Trichomonas vaginalis CMGC family protein kinase 0.0079 0.0289 0.0794
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0064 0.0199 0.0192
Echinococcus granulosus MAP kinase activated protein kinase 2 0.1697 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0192 0.097 0.0964
Echinococcus granulosus mitogen activated protein kinase 3 0.0067 0.022 0.022
Echinococcus multilocularis polycomb protein SCMH1 0.0279 0.1491 0.1485
Brugia malayi jmjC domain containing protein 0.0207 0.1056 0.105
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0192 0.097 0.0964
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0064 0.0199 0.0192
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0064 0.0199 0.096
Plasmodium falciparum protein serine/threonine kinase-1 0.0079 0.0289 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0077 0.0279 0.9019
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0077 0.0279 0.9655
Echinococcus granulosus jumonji domain containing protein 0.0088 0.0343 0.0343
Loa Loa (eye worm) hypothetical protein 0.0063 0.0195 0.0188
Echinococcus multilocularis lysine specific demethylase 5A 0.0076 0.0275 0.0268
Schistosoma mansoni serine/threonine protein kinase 0.0079 0.0289 0.0282
Plasmodium falciparum glycogen synthase kinase 3 0.0064 0.0199 0.0417
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0067 0.022 0.2337
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0067 0.022 0.2337
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0721 0.4145 1
Brugia malayi Inositol-1 0.0077 0.0279 0.0272
Echinococcus granulosus hypothetical protein 0.0072 0.0249 0.0249

Activities

Activity type Activity value Assay description Source Reference
Km (binding) = 52 uM Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay ChEMBL. 3681889
Km (binding) = 52 uM Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay ChEMBL. 3681889
Vmax (binding) = 1.38 nM/mg*min Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay ChEMBL. 3681889
Vmax (binding) = 1.38 nM/mg*min Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay ChEMBL. 3681889

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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