Detailed information for compound 1506721

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.333 | Formula: C19H16F6N2O2
  • H donors: 1 H acceptors: 1 LogP: 5.43 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(c(c1)C(F)(F)F)N1CCCC1)Nc1cccc(c1)OC(F)(F)F
  • InChi: 1S/C19H16F6N2O2/c20-18(21,22)15-10-12(6-7-16(15)27-8-1-2-9-27)17(28)26-13-4-3-5-14(11-13)29-19(23,24)25/h3-7,10-11H,1-2,8-9H2,(H,26,28)
  • InChiKey: VMXPJBULZRPIDC-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
Mus musculus trace amine-associated receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi AT19640p trace amine-associated receptor 1 332 aa 327 aa 20.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0112 0.0255 0.0225
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1184 0.4344 1
Trypanosoma cruzi hypothetical protein, conserved 0.0303 0.0984 0.1228
Loa Loa (eye worm) hypothetical protein 0.0303 0.0984 0.0966
Schistosoma mansoni site-1 peptidase (S08 family) 0.0087 0.0161 0.0141
Mycobacterium tuberculosis Probable peptidase 0.0303 0.0984 1
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.1184 0.4344 0.4344
Trichomonas vaginalis lysosomal pro-X carboxypeptidase, putative 0.0112 0.0255 0.0225
Brugia malayi Serine protease Z688.6 precursor 0.0112 0.0255 0.0122
Onchocerca volvulus 0.0112 0.0255 0.0149
Trypanosoma cruzi hypothetical protein, conserved 0.0303 0.0984 0.1228
Plasmodium falciparum peptidase, putative 0.0303 0.0984 1
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0303 0.0984 0.0966
Trypanosoma brucei oligopeptidase b 0.0303 0.0984 0.1228
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0112 0.0255 0.0225
Echinococcus multilocularis beta adrenergic receptor kinase 0.005 0.002 0.002
Echinococcus granulosus acylamino acid releasing enzyme 0.0303 0.0984 0.0984
Leishmania major oligopeptidase b 0.0303 0.0984 0.1228
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0303 0.0984 0.1228
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0087 0.0161 0.0161
Loa Loa (eye worm) prolyl oligopeptidase 0.0303 0.0984 0.0966
Entamoeba histolytica prolyl oligopeptidase family protein 0.0303 0.0984 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1844 0.6864 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0303 0.0984 1
Trypanosoma cruzi oligopeptidase b 0.0303 0.0984 0.1228
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0303 0.0984 0.1228
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.008 0.0134 0.0115
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0112 0.0255 0.0141
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0112 0.0255 0.0225
Echinococcus granulosus epidermal growth factor receptor 0.0388 0.131 0.131
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0112 0.0255 0.0225
Trichomonas vaginalis conserved hypothetical protein 0.0394 0.1333 0.2801
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0112 0.0255 0.0225
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0303 0.0984 0.0966
Loa Loa (eye worm) subtilase 0.0087 0.0161 0.0141
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0419 0.1426 0.3024
Trichomonas vaginalis conserved hypothetical protein 0.0394 0.1333 0.2801
Schistosoma mansoni tyrosine kinase 0.0388 0.131 0.1292
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0112 0.0255 0.0225
Trichomonas vaginalis conserved hypothetical protein 0.0112 0.0255 0.0225
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0087 0.0161 0.0161
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0506 0.1758 0.3819
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0303 0.0984 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1844 0.6864 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0595 0.2099 0.2099
Trypanosoma brucei prolyl oligopeptidase, putative 0.0303 0.0984 0.1228
Loa Loa (eye worm) hypothetical protein 0.0112 0.0255 0.0236
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0112 0.0255 0.0255
Loa Loa (eye worm) hypothetical protein 0.0112 0.0255 0.0236
Brugia malayi hypothetical protein 0.0982 0.3575 0.3487
Toxoplasma gondii hypothetical protein 0.0303 0.0984 0.1802
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.2082 0.7768 0.7768
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.008 0.0134 0.0115
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0394 0.1333 0.2801
Giardia lamblia Alanyl dipeptidyl peptidase 0.0303 0.0984 0.3236
Brugia malayi prolyl oligopeptidase family protein 0.1844 0.6864 0.6821
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1184 0.4344 1
Trichomonas vaginalis conserved hypothetical protein 0.0394 0.1333 0.2801
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0506 0.1758 0.3819
Onchocerca volvulus 0.0163 0.0451 0.0346
Onchocerca volvulus Prolyl endopeptidase homolog 0.0303 0.0984 0.0885
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0303 0.0984 0.0966
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0506 0.1758 0.3819
Brugia malayi neuroendocrine convertase 1 precursor 0.1281 0.4715 0.4643
Trichomonas vaginalis conserved hypothetical protein 0.0394 0.1333 0.2801
Trichomonas vaginalis conserved hypothetical protein 0.0394 0.1333 0.2801
Echinococcus multilocularis membrane bound transcription factor site 1 0.0087 0.0161 0.0161
Schistosoma mansoni hypothetical protein 0.0394 0.1333 0.1315
Echinococcus multilocularis acylamino acid releasing enzyme 0.0303 0.0984 0.0984
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0303 0.0984 0.1228
Brugia malayi Subtilase family protein 0.0087 0.0161 0.0027
Schistosoma mansoni site-1 peptidase (S08 family) 0.0087 0.0161 0.0141
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0303 0.0984 0.1968
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0112 0.0255 0.0225
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0112 0.0255 0.0255
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1844 0.6864 0.6864
Trypanosoma cruzi putative prolyl carboxypeptidase, putative 0.0112 0.0255 0.0141
Brugia malayi Hypothetical subtilase-type proteinase F21H12.6 in chromosome II 0.0087 0.0161 0.0027
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0101 0.0216 0.0216
Echinococcus granulosus beta-adrenergic receptor kinase 0.005 0.002 0.002
Trichomonas vaginalis conserved hypothetical protein 0.0394 0.1333 0.2801
Loa Loa (eye worm) hypothetical protein 0.008 0.0134 0.0115
Trichomonas vaginalis conserved hypothetical protein 0.0394 0.1333 0.2801
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0112 0.0255 0.0225
Echinococcus granulosus furin 0.1983 0.7394 0.7394
Echinococcus multilocularis 0.1589 0.589 0.589
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0506 0.1758 0.3819
Loa Loa (eye worm) hypothetical protein 0.1983 0.7394 0.7389
Brugia malayi prolyl oligopeptidase family protein 0.0303 0.0984 0.0861
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0112 0.0254 0.0235
Loa Loa (eye worm) hypothetical protein 0.008 0.0134 0.0115
Giardia lamblia Alanyl dipeptidyl peptidase 0.0303 0.0984 0.3236
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0112 0.0255 0.0225
Entamoeba histolytica hypothetical protein, conserved 0.0303 0.0984 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.0294 0.0274
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0303 0.0984 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.0161 0.0141
Brugia malayi celfurPC protein 0.1589 0.589 0.5834
Loa Loa (eye worm) endoprotease bli-4 0.1983 0.7394 0.7389
Echinococcus granulosus neuroendocrine convertase 2 0.1306 0.4808 0.4808
Brugia malayi GnHR receptor homolog 0.0402 0.136 0.1243
Echinococcus granulosus Furin 1 0.0506 0.1758 0.1758
Trichomonas vaginalis conserved hypothetical protein 0.0303 0.0984 0.1968
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0303 0.0984 0.0966
Giardia lamblia Furin precursor putative serine protease 0.0419 0.1426 0.5198
Echinococcus granulosus membrane bound transcription factor site 1 0.0087 0.0161 0.0161
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1285 0.473 1
Echinococcus multilocularis prolyl endopeptidase 0.0303 0.0984 0.0984
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0087 0.0161 0.0141
Brugia malayi prolyl oligopeptidase family protein 0.0303 0.0984 0.0861
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0303 0.0984 1
Brugia malayi Membrane-bound transcription factor site-1 protease precursor 0.0087 0.0161 0.0027
Trypanosoma cruzi prolyl endopeptidase 0.0303 0.0984 0.1228
Loa Loa (eye worm) hypothetical protein 0.0862 0.3117 0.3104
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.0112 0.0255 0.0236
Loa Loa (eye worm) hypothetical protein 0.0824 0.2972 0.2958
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0303 0.0984 1
Toxoplasma gondii prolyl endopeptidase 0.0303 0.0984 0.1802
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0303 0.0984 0.1228
Schistosoma mansoni furin-1 (S08 family) 0.0887 0.3211 0.3197
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0122 0.0294 0.0161
Brugia malayi Serine protease Z688.6 precursor 0.0112 0.0255 0.0122
Trichomonas vaginalis hypothetical protein 0.0394 0.1333 0.2801
Trichomonas vaginalis conserved hypothetical protein 0.0394 0.1333 0.2801
Trypanosoma brucei prolyl endopeptidase 0.0303 0.0984 0.1228
Echinococcus granulosus tm gpcr rhodopsin 0.0595 0.2099 0.2099
Plasmodium vivax hypothetical protein, conserved 0.0303 0.0984 1
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0303 0.0984 0.1802
Echinococcus multilocularis Furin 1 0.0506 0.1758 0.1758
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0112 0.0255 0.0141
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0303 0.0984 0.1228
Brugia malayi endoprotease bli-4 precursor 0.1983 0.7394 0.7358
Loa Loa (eye worm) hypothetical protein 0.0982 0.3575 0.3562
Trypanosoma cruzi oligopeptidase b 0.0303 0.0984 0.1228
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0419 0.1426 0.3024
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.1983 0.7394 0.7389
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.2082 0.7768 0.7768
Loa Loa (eye worm) proprotein convertase 2 0.0506 0.1758 0.1742
Trichomonas vaginalis conserved hypothetical protein 0.0394 0.1333 0.2801
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0112 0.0255 0.0225
Onchocerca volvulus 0.0087 0.0161 0.0053
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.1184 0.4344 0.4344
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1844 0.6864 1
Echinococcus multilocularis neuroendocrine convertase 2 0.1306 0.4808 0.4808
Brugia malayi Furin-like cysteine rich region family protein 0.0388 0.131 0.1191
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1844 0.6864 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0506 0.1758 0.3819
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0506 0.1758 0.1742
Loa Loa (eye worm) hypothetical protein 0.0112 0.0255 0.0236
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0112 0.0254 0.0223
Giardia lamblia High cysteine membrane protein Group 2 0.0702 0.2507 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0112 0.0255 0.0225
Brugia malayi Serine carboxypeptidase S28 family protein 0.0112 0.0255 0.0122
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0112 0.0255 0.0225
Brugia malayi proprotein convertase 2 0.1306 0.4808 0.4737
Trichomonas vaginalis conserved hypothetical protein 0.0394 0.1333 0.2801
Echinococcus granulosus prolyl endopeptidase 0.0303 0.0984 0.0984
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1844 0.6864 1
Trichomonas vaginalis conserved hypothetical protein 0.0394 0.1333 0.2801
Brugia malayi prolyl oligopeptidase family protein 0.0303 0.0984 0.0861
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0101 0.0216 0.0216
Echinococcus granulosus Dipeptidyl peptidase 9 0.1844 0.6864 0.6864
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0112 0.0255 0.0225
Onchocerca volvulus 0.008 0.0134 0.0027
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0303 0.0984 0.1968
Echinococcus multilocularis epidermal growth factor receptor 0.0388 0.131 0.131
Loa Loa (eye worm) hypothetical protein 0.0112 0.0255 0.0236
Entamoeba histolytica prolyl oligopeptidase family protein 0.0303 0.0984 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0506 0.1758 0.3819
Toxoplasma gondii serine carboxypeptidase s28 protein 0.0112 0.0255 0.0206
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0112 0.0255 0.0225
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0112 0.0255 0.0225
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0303 0.0984 0.1228
Loa Loa (eye worm) TK/EGFR protein kinase 0.0388 0.131 0.1292
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.2082 0.7768 0.7763
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1844 0.6864 0.6857
Loa Loa (eye worm) hypothetical protein 0.0303 0.0984 0.0966
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0303 0.0984 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.101 uM Inhibition of mouse TAAR1 ChEMBL. 21237643

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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