Detailed information for compound 331106

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.343 | Formula: C17H18F4N4O3
  • H donors: 2 H acceptors: 2 LogP: 1.2 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(C(=O)NC[C@H]1CN(C(=O)O1)c1cc(F)c(c(c1)F)N1C[C@@H]2[C@H](C1)[C@H]2N)F
  • InChi: 1S/C17H18F4N4O3/c18-11-1-7(2-12(19)14(11)24-5-9-10(6-24)13(9)22)25-4-8(28-17(25)27)3-23-16(26)15(20)21/h1-2,8-10,13,15H,3-6,22H2,(H,23,26)/t8-,9-,10+,13+/m0/s1
  • InChiKey: VVTCUQJKXSERPM-QISWUMQESA-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
Echinococcus granulosus muscleblind protein 0.0171 0.147 1
Giardia lamblia NADPH oxidoreductase, putative 0.0922 1 0.5
Brugia malayi Dopamine receptor protein 2 0.0093 0.0589 0.4008
Schistosoma mansoni amine GPCR 0.0093 0.0589 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0093 0.0589 1
Schistosoma mansoni biogenic amine receptor 0.0093 0.0589 1
Echinococcus multilocularis g-protein coupled receptor 0.0093 0.0589 0.4008
Entamoeba histolytica modulator of drug activity B homolog, putative 0.023 0.2149 1
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0093 0.0589 0.4008
Trichomonas vaginalis conserved hypothetical protein 0.0922 1 1
Echinococcus granulosus hypothetical protein 0.0093 0.0589 0.4008
Echinococcus granulosus rhodopsin orphan GPCR 0.0093 0.0589 0.4008
Onchocerca volvulus Neuropeptide F receptor homolog 0.0093 0.0589 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0093 0.0589 1
Brugia malayi Melatonin receptor type 1A 0.0093 0.0589 0.4008
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0093 0.0589 0.4008
Echinococcus multilocularis neuropeptide Y receptor 0.0093 0.0589 0.4008
Loa Loa (eye worm) hypothetical protein 0.0171 0.147 1
Schistosoma mansoni biogenic amine receptor 0.0093 0.0589 1
Brugia malayi follicle stimulating hormone receptor 0.0093 0.0589 0.4008
Onchocerca volvulus 0.0093 0.0589 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0093 0.0589 1
Brugia malayi Serotonin receptor 0.0093 0.0589 0.4008
Brugia malayi hypothetical protein 0.0093 0.0589 0.4008
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0093 0.0589 0.4008
Echinococcus granulosus tachykinin peptides receptor 99D 0.0093 0.0589 0.4008
Onchocerca volvulus 0.0093 0.0589 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0093 0.0589 0.4008
Schistosoma mansoni amine GPCR 0.0093 0.0589 1
Schistosoma mansoni myosin xvIII 0.0093 0.0589 1
Brugia malayi Muscleblind-like protein 0.0171 0.147 1
Onchocerca volvulus 0.0093 0.0589 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0093 0.0589 0.4008
Schistosoma mansoni neuropeptide receptor 0.0093 0.0589 1
Brugia malayi RE15519p 0.0093 0.0589 0.4008
Echinococcus granulosus alpha 1A adrenergic receptor 0.0093 0.0589 0.4008
Echinococcus granulosus neuropeptide receptor 0.0093 0.0589 0.4008
Giardia lamblia NADPH oxidoreductase, putative 0.0922 1 0.5
Echinococcus multilocularis orexin receptor type 2 0.0093 0.0589 0.4008
Onchocerca volvulus 0.0093 0.0589 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0093 0.0589 0.4008
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0093 0.0589 1
Echinococcus granulosus fmrfamide receptor 0.0093 0.0589 0.4008
Onchocerca volvulus 0.0093 0.0589 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0093 0.0589 1
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0093 0.0589 0.4008
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0093 0.0589 0.4008
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0093 0.0589 0.4008
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0093 0.0589 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0922 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0093 0.0589 0.4008
Schistosoma mansoni amine GPCR 0.0093 0.0589 1
Schistosoma mansoni hypothetical protein 0.0093 0.0589 1
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0093 0.0589 0.4008
Brugia malayi hypothetical protein 0.0093 0.0589 0.4008
Echinococcus multilocularis G-protein coupled receptor, putative 0.0093 0.0589 0.4008
Schistosoma mansoni opsin-like receptor 0.0093 0.0589 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0922 1 1
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0093 0.0589 0.4008
Echinococcus multilocularis rhodopsin orphan GPCR 0.0093 0.0589 0.4008
Brugia malayi hypothetical protein 0.0093 0.0589 0.4008
Echinococcus multilocularis g protein coupled receptor 0.0093 0.0589 0.4008
Echinococcus granulosus rhodopsin orphan GPCR 0.0093 0.0589 0.4008
Brugia malayi Dopamine receptor protein 1 0.0093 0.0589 0.4008
Echinococcus multilocularis neuropeptides capa receptor 0.0093 0.0589 0.4008
Trichomonas vaginalis conserved hypothetical protein 0.0922 1 1
Brugia malayi larval opioid receptor 0.0093 0.0589 0.4008
Echinococcus multilocularis neuropeptide receptor 0.0093 0.0589 0.4008
Trichomonas vaginalis conserved hypothetical protein 0.0922 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0922 1 1
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0093 0.0589 1
Onchocerca volvulus 0.0093 0.0589 0.5
Echinococcus granulosus g-protein coupled receptor 0.0093 0.0589 0.4008
Echinococcus granulosus somatostatin receptor 0.0093 0.0589 0.4008
Echinococcus multilocularis allatostatin A receptor 0.0093 0.0589 0.4008
Onchocerca volvulus 0.0093 0.0589 0.5
Echinococcus multilocularis sex peptide receptor 0.0093 0.0589 0.4008
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0093 0.0589 0.4008
Trichomonas vaginalis conserved hypothetical protein 0.0922 1 1
Schistosoma mansoni neuropeptide receptor 0.0093 0.0589 1
Echinococcus multilocularis neuropeptide Y receptor 0.0093 0.0589 0.4008
Echinococcus multilocularis neuropeptide s receptor 0.0093 0.0589 0.4008
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0093 0.0589 0.4008
Brugia malayi hypothetical protein 0.0093 0.0589 0.4008
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0093 0.0589 0.4008
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0093 0.0589 0.4008
Echinococcus granulosus serotonin receptor 0.0093 0.0589 0.4008
Brugia malayi sulfakinin receptor protein 0.0093 0.0589 0.4008
Brugia malayi hypothetical protein 0.0093 0.0589 0.4008
Echinococcus granulosus biogenic amine 5HT receptor 0.0093 0.0589 0.4008
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0093 0.0589 0.4008
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0093 0.0589 1
Trichomonas vaginalis conserved hypothetical protein 0.0922 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0093 0.0589 1
Brugia malayi G protein-coupled receptor F59B2.13 0.0093 0.0589 0.4008
Schistosoma mansoni adenoreceptor 0.0093 0.0589 1
Schistosoma mansoni histamine h1 receptor 0.0093 0.0589 1
Trichomonas vaginalis conserved hypothetical protein 0.0922 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0093 0.0589 0.4008
Echinococcus granulosus allatostatin A receptor 0.0093 0.0589 0.4008
Onchocerca volvulus 0.0093 0.0589 0.5
Entamoeba histolytica iron-sulfur flavoprotein, putative 0.023 0.2149 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0093 0.0589 1
Echinococcus granulosus 7TM GPCR rhodopsin 0.0093 0.0589 0.4008
Onchocerca volvulus 0.0093 0.0589 0.5
Brugia malayi neuropeptide F receptor 0.0093 0.0589 0.4008
Brugia malayi hypothetical protein 0.0093 0.0589 0.4008
Echinococcus multilocularis rhodopsin orphan GPCR 0.0093 0.0589 0.4008
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0093 0.0589 0.4008
Echinococcus multilocularis rhodopsin orphan GPCR 0.0093 0.0589 0.4008
Echinococcus granulosus neuropeptide FF receptor 2 0.0093 0.0589 0.4008
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0093 0.0589 0.4008
Brugia malayi putative neuropeptide receptor NPR1 0.0093 0.0589 0.4008
Schistosoma mansoni opsin-like receptor 0.0093 0.0589 1
Echinococcus granulosus neuropeptide receptor A26 0.0093 0.0589 0.4008
Echinococcus granulosus g protein coupled receptor 0.0093 0.0589 0.4008
Echinococcus multilocularis rhodopsin orphan GPCR 0.0093 0.0589 0.4008
Schistosoma mansoni neuropeptide receptor 0.0093 0.0589 1
Echinococcus granulosus peptide allatostatin:somatostatin 0.0093 0.0589 0.4008
Echinococcus multilocularis neuropeptides capa receptor 0.0093 0.0589 0.4008
Schistosoma mansoni neuropeptide F-like receptor 0.0093 0.0589 1
Echinococcus multilocularis fmrfamide receptor 0.0093 0.0589 0.4008
Echinococcus granulosus rhodopsin orphan GPCR 0.0093 0.0589 0.4008
Brugia malayi G-protein coupled receptor 0.0093 0.0589 0.4008
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0093 0.0589 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0093 0.0589 0.4008
Brugia malayi hypothetical protein 0.0093 0.0589 0.4008
Brugia malayi Dopamine receptor 0.0093 0.0589 0.4008
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0093 0.0589 1
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0093 0.0589 1
Echinococcus granulosus orexin receptor type 2 0.0093 0.0589 0.4008
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0093 0.0589 0.4008
Echinococcus multilocularis dro:myosuppressin receptor 0.0093 0.0589 0.4008
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0922 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0093 0.0589 1
Schistosoma mansoni amine GPCR 0.0093 0.0589 1
Echinococcus multilocularis g protein coupled receptor 0.0093 0.0589 0.4008
Echinococcus multilocularis rhodopsin orphan GPCR 0.0093 0.0589 0.4008
Echinococcus multilocularis g protein coupled receptor 0.0093 0.0589 0.4008
Brugia malayi putative neuropeptide receptor 0.0093 0.0589 0.4008
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0093 0.0589 1
Trichomonas vaginalis conserved hypothetical protein 0.0922 1 1
Schistosoma mansoni opsin-like receptor 0.0093 0.0589 1
Schistosoma mansoni neuropeptide receptor 0.0093 0.0589 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0093 0.0589 0.4008
Onchocerca volvulus 0.0093 0.0589 0.5
Echinococcus multilocularis serotonin receptor 0.0093 0.0589 0.4008
Echinococcus multilocularis neuropeptide receptor 0.0093 0.0589 0.4008
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0093 0.0589 0.4008
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0093 0.0589 0.4008
Echinococcus multilocularis muscleblind protein 1 0.0171 0.147 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0093 0.0589 0.4008
Brugia malayi hypothetical protein 0.0093 0.0589 0.4008
Brugia malayi GnHR receptor homolog 0.0093 0.0589 0.4008
Echinococcus multilocularis somatostatin receptor 0.0093 0.0589 0.4008
Echinococcus multilocularis G protein coupled receptor 139 0.0093 0.0589 0.4008
Schistosoma mansoni amine GPCR 0.0093 0.0589 1
Echinococcus granulosus g protein coupled receptor 0.0093 0.0589 0.4008
Echinococcus granulosus neuropeptide Y receptor 0.0093 0.0589 0.4008
Trichomonas vaginalis conserved hypothetical protein 0.0692 0.7385 0.6669
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0093 0.0589 1
Schistosoma mansoni growth hormone secretagogue receptor 0.0093 0.0589 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0093 0.0589 1
Onchocerca volvulus 0.0093 0.0589 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0922 1 1
Echinococcus multilocularis fmrfamide receptor 0.0093 0.0589 0.4008
Schistosoma mansoni biogenic amine receptor 0.0093 0.0589 1
Onchocerca volvulus 0.0093 0.0589 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0093 0.0589 0.4008
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0093 0.0589 1
Schistosoma mansoni neuropeptide f receptor 76f 0.0093 0.0589 1
Echinococcus granulosus neuropeptide receptor 0.0093 0.0589 0.4008
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0093 0.0589 1
Brugia malayi G protein-coupled receptor 0.0093 0.0589 0.4008
Brugia malayi Tachykinin-like peptides receptor 99D 0.0093 0.0589 0.4008
Echinococcus granulosus G protein coupled receptor 139 0.0093 0.0589 0.4008
Loa Loa (eye worm) hypothetical protein 0.0171 0.147 1
Onchocerca volvulus 0.0093 0.0589 0.5
Schistosoma mansoni hypothetical protein 0.0093 0.0589 1
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0093 0.0589 1
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0093 0.0589 0.4008
Onchocerca volvulus 0.0093 0.0589 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0093 0.0589 1
Brugia malayi G-protein coupled receptor 0.0093 0.0589 0.4008
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0093 0.0589 1
Echinococcus granulosus dro:myosuppressin receptor 0.0093 0.0589 0.4008
Echinococcus granulosus neuropeptides capa receptor 0.0093 0.0589 0.4008
Echinococcus granulosus g protein coupled receptor 0.0093 0.0589 0.4008
Echinococcus multilocularis neuropeptide FF receptor 2 0.0093 0.0589 0.4008
Trichomonas vaginalis conserved hypothetical protein 0.0922 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.0093 0.0589 1
Brugia malayi Serotonin receptor 0.0093 0.0589 0.4008
Onchocerca volvulus 0.0093 0.0589 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0093 0.0589 0.4008
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0093 0.0589 0.4008
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0093 0.0589 0.4008
Echinococcus granulosus rhodopsin orphan GPCR 0.0093 0.0589 0.4008
Echinococcus granulosus sex peptide receptor 0.0093 0.0589 0.4008
Brugia malayi hypothetical protein 0.0093 0.0589 0.4008
Echinococcus multilocularis muscleblind protein 0.0171 0.147 1
Brugia malayi neuropeptide F receptor 0.0093 0.0589 0.4008
Trichomonas vaginalis conserved hypothetical protein 0.0922 1 1
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0093 0.0589 0.4008
Schistosoma mansoni hypothetical protein 0.0093 0.0589 1
Trichomonas vaginalis conserved hypothetical protein 0.0922 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0093 0.0589 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0093 0.0589 0.4008
Echinococcus multilocularis rhodopsin orphan GPCR 0.0093 0.0589 0.4008
Onchocerca volvulus 0.0093 0.0589 0.5
Schistosoma mansoni hypothetical protein 0.0093 0.0589 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0093 0.0589 1
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0093 0.0589 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0093 0.0589 0.4008
Trichomonas vaginalis conserved hypothetical protein 0.0922 1 1
Onchocerca volvulus 0.0093 0.0589 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0093 0.0589 0.4008
Echinococcus multilocularis serotonin receptor 0.0093 0.0589 0.4008
Echinococcus granulosus tm gpcr rhodopsin 0.0093 0.0589 0.4008
Entamoeba histolytica hypothetical protein 0.023 0.2149 1
Brugia malayi AKH receptor 0.0093 0.0589 0.4008
Echinococcus granulosus 7tm_1 domain containing protein 0.0093 0.0589 0.4008
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0093 0.0589 0.4008
Echinococcus granulosus neuropeptide s receptor 0.0093 0.0589 0.4008
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0093 0.0589 1
Brugia malayi hypothetical protein 0.0093 0.0589 0.4008
Brugia malayi ORL1-like opioid receptor 0.0093 0.0589 0.4008

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 1 ug ml-1 Minimum inhibitory concentration of the compound against penicillin-susceptible Streptococcus pneumoniae UC9912 ChEMBL. 16033280
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentration of the compound against methicillin, ciprofloxacin, rifampin, imipenem-resistant Staphyloccocus aureus UC12673 ChEMBL. 16033280
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentration of the compound against methicillin-resistant Staphyloccocus epidermidis UC12084 ChEMBL. 16033280
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentration of the compound against Enterococcus faecalis UC9217 ChEMBL. 16033280
MIC (functional) = 4 ug ml-1 Minimum inhibitory concentration of the compound against methicillin-susceptible Staphyloccocus aureus UC9213 ChEMBL. 16033280
MIC (functional) = 8 ug ml-1 Minimum inhibitory concentration of the compound against ampicillin-reisitant Haemophilus influenzae UC30063 ChEMBL. 16033280

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.