Detailed information for compound 311855

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 350.338 | Formula: C17H17F3N4O
  • H donors: 1 H acceptors: 2 LogP: 2.85 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1ccccc1C(F)(F)F)Nc1ccccn1
  • InChi: 1S/C17H17F3N4O/c18-17(19,20)13-5-1-2-6-14(13)23-9-11-24(12-10-23)16(25)22-15-7-3-4-8-21-15/h1-8H,9-12H2,(H,21,22,25)
  • InChiKey: ZGCMMCUKGSPHFH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Vanilloid receptor Starlite/ChEMBL References
Homo sapiens transient receptor potential cation channel, subfamily V, member 1 Starlite/ChEMBL References

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
Loa Loa (eye worm) aminopeptidase N 0.0037 0.0315 0.0372
Loa Loa (eye worm) hypothetical protein 0.0037 0.0315 0.0372
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0037 0.0315 0.0372
Brugia malayi hypothetical protein 0.0037 0.0315 0.0825
Loa Loa (eye worm) hypothetical protein 0.004 0.0346 0.0408
Echinococcus multilocularis zinc finger protein 0.002 0.0102 0.0102
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0071 0.0071
Echinococcus multilocularis Niemann Pick C1 protein 0.01 0.1089 0.1089
Schistosoma mansoni zinc finger protein 0.002 0.0102 0.0121
Echinococcus multilocularis Niemann Pick C1 protein 0.0143 0.1617 0.1617
Loa Loa (eye worm) hypothetical protein 0.0017 0.0071 0.0083
Echinococcus granulosus chromobox protein 1 0.0071 0.0729 0.086
Echinococcus granulosus Chromobox protein 3 0.0012 0.000000024725 0.000000029186
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0115 0.0136
Trypanosoma cruzi aminopeptidase, putative 0.0037 0.0315 1
Brugia malayi Peptidase family M1 containing protein 0.0037 0.0315 0.0825
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0055 0.0055
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 0.3513 1
Brugia malayi Bromodomain containing protein 0.0076 0.0795 0.2084
Loa Loa (eye worm) hypothetical protein 0.0031 0.024 0.0284
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 0.3513 1
Brugia malayi hypothetical protein 0.0322 0.3818 1
Onchocerca volvulus 0.0037 0.0315 0.8226
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0037 0.0315 0.0315
Brugia malayi Peptidase family M1 containing protein 0.0037 0.0315 0.0825
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0386 0.1098
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0037 0.0315 0.0372
Brugia malayi Bromodomain containing protein 0.0039 0.0336 0.0881
Loa Loa (eye worm) hypothetical protein 0.0012 0.0004 0.0004
Brugia malayi hypothetical protein 0.0037 0.0315 0.0825
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0307 0.0362
Schistosoma mansoni bromodomain containing protein 0.0064 0.0649 0.0766
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0037 0.0315 0.0372
Loa Loa (eye worm) CHromoDomain protein family member 0.0014 0.0024 0.0028
Trypanosoma cruzi Aminopeptidase M1, putative 0.0037 0.0315 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0337 0.0398
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0037 0.0315 0.0372
Echinococcus granulosus aminopeptidase N 0.0037 0.0315 0.0372
Schistosoma mansoni hypothetical protein 0.0016 0.0055 0.0065
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0139 0.0164
Onchocerca volvulus 0.0037 0.0315 0.8226
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0037 0.0315 1
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0203 0.0579
Loa Loa (eye worm) peptidase family M1 containing protein 0.0037 0.0315 0.0372
Schistosoma mansoni chromobox protein 0.0071 0.0729 0.086
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.0386 0.0455
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0071 0.0083
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0383 1
Brugia malayi PHD-finger family protein 0.0025 0.0169 0.0443
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0055 0.0065
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0139 0.0139
Echinococcus multilocularis chromobox protein 1 0.0071 0.0729 0.0729
Echinococcus granulosus Protein patched homolog 1 0.0043 0.0386 0.0455
Schistosoma mansoni patched 1 0.0043 0.0386 0.0455
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0055 0.0065
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0481 0.0568
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0037 0.0315 1
Brugia malayi Heterochromatin protein 1 0.0071 0.0729 0.1909
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0037 0.0315 0.0315
Loa Loa (eye worm) heterochromatin protein 1 0.0071 0.0729 0.086
Echinococcus multilocularis GPCR, family 2 0.0016 0.0055 0.0055
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0145 0.1643 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0037 0.0315 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0055 0.0143
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 0.3513 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0017 0.0071 0.0071
Trichomonas vaginalis chromobox protein, putative 0.0071 0.0729 0.2075
Brugia malayi CHE-14 protein 0.0043 0.0386 0.1011
Echinococcus granulosus histone lysine methyltransferase setb 0.0017 0.0071 0.0083
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0014 0.0024 0.0028
Brugia malayi Niemann-Pick C1 protein precursor 0.01 0.1089 0.2852
Brugia malayi TATA binding protein associated factor 0.0037 0.0315 0.0825
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0145 0.1643 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0037 0.0315 0.0315
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0071 0.0083
Toxoplasma gondii aminopeptidase N protein 0.0037 0.0315 1
Treponema pallidum fructose-bisphosphate aldolase 0.0298 0.3513 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.01 0.1089 0.1285
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.0386 0.0386
Echinococcus multilocularis chromobox protein 1 0.0071 0.0729 0.0729
Loa Loa (eye worm) hypothetical protein 0.0051 0.0481 0.0568
Brugia malayi Peptidase family M1 containing protein 0.0037 0.0315 0.0825
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0037 0.0315 0.0897
Schistosoma mansoni hypothetical protein 0.0041 0.0367 0.0433
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.0604 0.0604
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0071 0.0083
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0037 0.0315 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0037 0.0315 1
Schistosoma mansoni hypothetical protein 0.0021 0.0115 0.0136
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0298 0.3513 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0055 0.0143
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.0604 0.0713
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0298 0.3513 1
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.0386 0.0455
Loa Loa (eye worm) hypothetical protein 0.0037 0.0315 0.0372
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0037 0.0315 1
Echinococcus granulosus expressed conserved protein 0.0094 0.1014 0.1197
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0102 0.1108 0.1308
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0037 0.0315 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0037 0.0315 1
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0078 0.0092
Brugia malayi hypothetical protein 0.0012 0.0004 0.0009
Entamoeba histolytica aminopeptidase, putative 0.0037 0.0315 0.0897
Echinococcus granulosus Niemann Pick C1 protein 0.0143 0.1617 0.1909
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0055 0.0055
Onchocerca volvulus 0.0031 0.024 0.6276
Schistosoma mansoni aminopeptidase A (M01 family) 0.0037 0.0315 0.0372
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0701 0.8472 1
Schistosoma mansoni hypothetical protein 0.0016 0.0055 0.0065
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0383 0.109
Trypanosoma brucei aminopeptidase, putative 0.0037 0.0315 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0037 0.0315 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0145 0.1643 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.0367 0.0433
Trichomonas vaginalis chromobox protein, putative 0.0071 0.0729 0.2075
Schistosoma mansoni hypothetical protein 0.0041 0.0367 0.0433
Schistosoma mansoni hypothetical protein 0.0041 0.0367 0.0433
Schistosoma mansoni hypothetical protein 0.0016 0.0049 0.0058
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0037 0.0315 0.0315
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0139 0.0164
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0055 0.0065
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0037 0.0315 0.0897
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 0.3513 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0055 0.0065
Toxoplasma gondii aminopeptidase N, putative 0.0037 0.0315 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0037 0.0315 0.0372
Onchocerca volvulus 0.0012 0.000000024725 0.00000064565
Onchocerca volvulus 0.0037 0.0315 0.8226
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0014 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.01 0.1089 0.1285
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0383 0.109
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0481 0.126
Schistosoma mansoni chromobox protein 0.0071 0.0729 0.086
Schistosoma mansoni zinc finger protein 0.0016 0.0049 0.0058
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0037 0.0315 0.0315
Echinococcus multilocularis Chromobox protein 3 0.0012 0.000000024725 0.000000024725
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0307 0.0307
Loa Loa (eye worm) hypothetical protein 0.0072 0.0742 0.0876
Loa Loa (eye worm) hypothetical protein 0.0037 0.0315 0.0372
Toxoplasma gondii aminopeptidase n, putative 0.0037 0.0315 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0037 0.0315 0.0372
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0284 0.0743
Echinococcus multilocularis expressed conserved protein 0.0094 0.1014 0.1014
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0346 0.0984
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0037 0.0315 1
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0037 0.0315 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 0.3513 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 0.3513 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0037 0.0315 0.0372
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0346 0.0984
Schistosoma mansoni hypothetical protein 0.0016 0.0055 0.0065
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0037 0.0315 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0298 0.3513 0.5
Echinococcus multilocularis aminopeptidase N 0.0037 0.0315 0.0315
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 0.3513 1
Echinococcus granulosus zinc finger protein 0.002 0.0102 0.0121
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0037 0.0315 0.0372
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0037 0.0315 1
Loa Loa (eye worm) TATA binding protein associated factor 0.0037 0.0315 0.0372
Echinococcus granulosus chromobox protein 1 0.0071 0.0729 0.086
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0037 0.0315 0.0372
Schistosoma mansoni hypothetical protein 0.0016 0.0055 0.0065
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0037 0.0315 0.0315
Echinococcus granulosus leukotriene A 4 hydrolase 0.0701 0.8472 1
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0014 0.0024 0.0028
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0203 0.0579
Loa Loa (eye worm) hypothetical protein 0.0041 0.0367 0.0433
Loa Loa (eye worm) hypothetical protein 0.0043 0.0391 0.0461
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0701 0.8472 1
Schistosoma mansoni hypothetical protein 0.0035 0.0284 0.0335
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0701 0.8472 0.8472
Trypanosoma cruzi aminopeptidase, putative 0.0037 0.0315 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0037 0.0315 0.0897
Loa Loa (eye worm) hypothetical protein 0.0053 0.0505 0.0596
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0481 0.126
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0071 0.0083
Echinococcus multilocularis protein dispatched 1 0.0049 0.0461 0.0461
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0298 0.3513 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0037 0.0315 1
Echinococcus granulosus GPCR family 2 0.0016 0.0055 0.0065
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.01 0.1089 0.3099
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0037 0.0315 1
Echinococcus multilocularis protein patched 0.0043 0.0386 0.0386
Brugia malayi chromobox protein homolog 3 0.004 0.0346 0.0906
Brugia malayi CHD4 protein 0.0014 0.0024 0.0063
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0071 0.0083
Loa Loa (eye worm) hypothetical protein 0.0043 0.0386 0.0455
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0037 0.0315 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.004 0.0346 0.9031
Loa Loa (eye worm) hypothetical protein 0.0035 0.0284 0.0335

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10000 nM Inhibition of rat transient receptor potential vanilloid 1 receptor (n=3) ChEMBL. 15771431
IC50 (binding) > 10000 nM Inhibition of rat transient receptor potential vanilloid 1 receptor (n=3) ChEMBL. 15771431
IC50 (binding) = 12100 nM Inhibition of human transient receptor potential vanilloid 1 receptor (n=2) ChEMBL. 15771431
IC50 (binding) = 12100 nM Inhibition of human transient receptor potential vanilloid 1 receptor (n=2) ChEMBL. 15771431

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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