Detailed information for compound 428596

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 359.395 | Formula: C19H22FN3O3
  • H donors: 2 H acceptors: 3 LogP: 0.33 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC1(C)CN(C1)c1c(F)cc2c(c1C)n(cc(c2=O)C(=O)O)C1CC1
  • InChi: 1S/C19H22FN3O3/c1-10-15-12(5-14(20)16(10)22-8-19(2,7-21)9-22)17(24)13(18(25)26)6-23(15)11-3-4-11/h5-6,11H,3-4,7-9,21H2,1-2H3,(H,25,26)
  • InChiKey: PHWQVOKKEZJMGM-UHFFFAOYSA-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 multilocularis COUP TF:Svp nuclear hormone receptor 0.0183 0.9201 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0086 0.2623 0.2623
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0183 0.9201 0.9201
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0183 0.9201 0.9201
Onchocerca volvulus Bile acid receptor homolog 0.0183 0.9201 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0183 0.9201 1
Brugia malayi nuclear receptor NHR-88 0.0086 0.2623 0.2623
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0183 0.9201 0.9201
Brugia malayi orphan nuclear receptor NR2E1 0.0086 0.2623 0.2623
Loa Loa (eye worm) DR-78 0.0086 0.2623 0.2623
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0183 0.9201 0.9201
Loa Loa (eye worm) hypothetical protein 0.0183 0.9201 0.9201
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0183 0.9201 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0183 0.9201 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0183 0.9201 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.9201 0.9201
Brugia malayi nuclear receptor RXR 0.0086 0.2623 0.2623
Loa Loa (eye worm) hypothetical protein 0.0086 0.2623 0.2623
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0097 0.3327 0.1071
Brugia malayi nuclear receptor RXR 0.0097 0.3327 0.3327
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0183 0.9201 0.9201
Loa Loa (eye worm) hypothetical protein 0.0097 0.3327 0.3327
Brugia malayi Nuclear hormone receptor-like 1 0.0183 0.9201 0.9201
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0183 0.9201 1
Schistosoma mansoni coup transcription factor 0.0183 0.9201 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0183 0.9201 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0183 0.9201 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.9201 0.9201
Brugia malayi nuclear hormone receptor 0.0183 0.9201 0.9201
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0183 0.9201 0.9201
Loa Loa (eye worm) hypothetical protein 0.0183 0.9201 0.9201
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0183 0.9201 0.9201
Echinococcus multilocularis thyroid hormone receptor alpha 0.0183 0.9201 1
Brugia malayi tailless protein 0.0086 0.2623 0.2623
Echinococcus multilocularis geminin 0.0162 0.7799 0.7869
Loa Loa (eye worm) hypothetical protein 0.0086 0.2623 0.2623
Loa Loa (eye worm) hypothetical protein 0.0086 0.2623 0.2623
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0097 0.3327 0.1071
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0162 0.7778 0.7836
Echinococcus granulosus ecdysone induced protein 78C 0.0183 0.9201 1
Schistosoma mansoni hypothetical protein 0.0162 0.7799 0.7869
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0183 0.9201 1
Brugia malayi Nuclear hormone receptor E75 0.0086 0.2623 0.2623
Brugia malayi ecdysteroid receptor 0.0183 0.9201 0.9201
Brugia malayi photoreceptor-specific nuclear receptor 0.0183 0.9201 0.9201
Onchocerca volvulus 0.0183 0.9201 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0086 0.2623 0.2623
Brugia malayi ecdysone receptor 0.0086 0.2623 0.2623
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0183 0.9201 0.9201
Loa Loa (eye worm) hypothetical protein 0.0097 0.3327 0.3327
Loa Loa (eye worm) hypothetical protein 0.0086 0.2623 0.2623
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0086 0.2623 0.2623
Loa Loa (eye worm) hypothetical protein 0.0097 0.3327 0.3327
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0183 0.9201 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0086 0.2623 0.2623
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0183 0.9201 0.9201
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0183 0.9201 0.9201
Schistosoma mansoni hypothetical protein 0.0162 0.7799 0.7869
Schistosoma mansoni thyroid hormone receptor 0.0183 0.9201 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0183 0.9201 0.9201
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0183 0.9201 1
Brugia malayi hypothetical protein 0.0097 0.3327 0.3327
Loa Loa (eye worm) hypothetical protein 0.0183 0.9201 0.9201
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0183 0.9201 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0097 0.3327 0.1071
Loa Loa (eye worm) hypothetical protein 0.0183 0.9201 0.9201
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0162 0.7778 0.7836
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0183 0.9201 0.9201
Brugia malayi nuclear receptor NHR-67 0.0086 0.2623 0.2623
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0183 0.9201 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.2623 0.2623
Schistosoma mansoni steroid hormone receptor ad4bp 0.0183 0.9201 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.2623 0.2623
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0183 0.9201 1
Brugia malayi nuclear hormone receptor 0.0086 0.2623 0.2623
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0183 0.9201 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0183 0.9201 0.9201
Echinococcus multilocularis FTZ F1 alpha 0.0183 0.9201 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0183 0.9201 0.9201
Loa Loa (eye worm) nuclear hormone receptor 0.0086 0.2623 0.2623
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0183 0.9201 1
Brugia malayi hypothetical protein 0.0097 0.3327 0.3327
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0183 0.9201 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.3327 0.3327
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0183 0.9201 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0183 0.9201 1
Loa Loa (eye worm) steroid hormone receptor 0.0183 0.9201 0.9201
Loa Loa (eye worm) hypothetical protein 0.0194 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0183 0.9201 0.9201
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0097 0.3327 0.3327
Brugia malayi Nuclear hormone receptor-like 1 0.0097 0.3327 0.3327
Echinococcus granulosus geminin 0.0162 0.7799 0.7869
Loa Loa (eye worm) hypothetical protein 0.0086 0.2623 0.2623
Loa Loa (eye worm) hypothetical protein 0.0183 0.9201 0.9201
Loa Loa (eye worm) hypothetical protein 0.0086 0.2623 0.2623
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0183 0.9201 0.9201
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0183 0.9201 1
Brugia malayi hypothetical protein 0.0086 0.2623 0.2623
Echinococcus multilocularis ecdysone induced protein 78C 0.0183 0.9201 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0086 0.2623 0.2623
Loa Loa (eye worm) hypothetical protein 0.0086 0.2623 0.2623
Brugia malayi nuclear receptor NHR-88 0.0183 0.9201 0.9201
Loa Loa (eye worm) hypothetical protein 0.0183 0.9201 0.9201
Schistosoma mansoni retinoic acid receptor RXR 0.0183 0.9201 1
Brugia malayi steroid hormone receptor 0.0183 0.9201 0.9201
Loa Loa (eye worm) hypothetical protein 0.0097 0.3327 0.3327
Brugia malayi Nuclear hormone receptor-like 1 0.0097 0.3327 0.3327
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0183 0.9201 0.9201
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0183 0.9201 0.9201
Echinococcus granulosus FTZ F1 alpha 0.0183 0.9201 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0183 0.9201 0.9201
Brugia malayi hypothetical protein 0.0086 0.2623 0.2623
Loa Loa (eye worm) hypothetical protein 0.0086 0.2623 0.2623
Brugia malayi Nuclear hormone receptor E75 0.0086 0.2623 0.2623
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0183 0.9201 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.2623 0.2623
Brugia malayi conserved hypotetical protein 0.0086 0.2623 0.2623
Loa Loa (eye worm) hypothetical protein 0.0086 0.2623 0.2623
Schistosoma mansoni nuclear hormone receptor 0.0183 0.9201 1
Schistosoma mansoni RAR-like nuclear receptor 0.0183 0.9201 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0097 0.3327 0.1071
Schistosoma mansoni thyroid hormone receptor 0.0183 0.9201 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0183 0.9201 0.9201
Loa Loa (eye worm) hypothetical protein 0.0086 0.2623 0.2623
Brugia malayi Steroid receptor seven-up type 2 0.0183 0.9201 0.9201

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 2.5 ug/hr.ml AUC in rat at 1 mg/kg, iv ChEMBL. 17303420
CL (ADMET) = 33 ml/min.kg Clearance in rat at 1 mg/kg, iv ChEMBL. 17303420
Cmax (ADMET) = 0.3 ug ml-1 Cmax in rat at 5 mg/kg, po ChEMBL. 17303420
F (ADMET) = 18 % Bioavailability in rat at 5 mg/kg, po ChEMBL. 17303420
Ki (binding) = 112 uM Displacement of [3H]dofetilide from human ERG by fliter binding assay ChEMBL. 17303420
Ki (binding) = 112 uM Displacement of [3H]dofetilide from human ERG by fliter binding assay ChEMBL. 17303420
MIC (functional) = 0.015 ug ml-1 Antibacterial activity against Haemophilus influenzae HI-3542 ChEMBL. 17303420
MIC (functional) = 0.06 ug ml-1 Antibacterial activity against Staphylococcus aureus UC76 ChEMBL. 17303420
MIC (functional) = 0.06 ug ml-1 Antibacterial activity against Staphylococcus aureus SA2552 ChEMBL. 17303420
MIC (functional) = 0.06 ug ml-1 Antibacterial activity against Streptococcus pneumoniae SV1 ChEMBL. 17303420
MIC (functional) = 0.06 ug ml-1 Antibacterial activity against Moraxella catarrhalis BC-3531 ChEMBL. 17303420
MIC (functional) = 2 ug ml-1 Antibacterial activity against fluoroquinolone resistance Streptococcus pneumoniae SP3765 ChEMBL. 17303420
t1/2 (ADMET) = 1.3 hr Half life in rat at 1 mg/kg, iv ChEMBL. 17303420
Vdss (ADMET) = 2.5 L/Kg Volume of distribution in rat at 1 mg/kg, iv ChEMBL. 17303420

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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