Detailed information for compound 414031

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.521 | Formula: C18H31N3O5S
  • H donors: 1 H acceptors: 4 LogP: -0.42 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCS(=O)(=O)N1CCC(CC1)(CNC(=O)C1CC1)C(=O)N1CCOCC1
  • InChi: 1S/C18H31N3O5S/c1-2-13-27(24,25)21-7-5-18(6-8-21,14-19-16(22)15-3-4-15)17(23)20-9-11-26-12-10-20/h15H,2-14H2,1H3,(H,19,22)
  • InChiKey: ZOZXAAGULHVAOV-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 6 (neurotransmitter transporter, glycine), member 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium-dependent proline transporter, putative Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis serotonin transporter solute carrier family 6 (neurotransmitter transporter, glycine), member 9 633 aa 616 aa 38.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0217 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0217 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0217 1 1
Loa Loa (eye worm) hypothetical protein 0.0217 1 1
Schistosoma mansoni thyroid hormone receptor 0.0217 1 1
Loa Loa (eye worm) hypothetical protein 0.0217 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0217 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0217 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0217 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0217 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0217 1 1
Loa Loa (eye worm) hypothetical protein 0.0217 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0217 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0217 1 1
Brugia malayi nuclear hormone receptor 0.0217 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0217 1 1
Schistosoma mansoni coup transcription factor 0.0217 1 1
Loa Loa (eye worm) hypothetical protein 0.0217 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0217 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0217 1 1
Schistosoma mansoni nuclear hormone receptor 0.0217 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0217 1 1
Brugia malayi nuclear receptor NHR-88 0.0217 1 1
Schistosoma mansoni thyroid hormone receptor 0.0217 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0217 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0217 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0217 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0217 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0217 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0217 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0217 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0217 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0217 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0217 1 1
Echinococcus granulosus FTZ F1 alpha 0.0217 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0217 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0217 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0217 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0217 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0217 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0217 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0217 1 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0217 1 1
Brugia malayi steroid hormone receptor 0.0217 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0217 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0217 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0217 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0217 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0217 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0217 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0217 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0217 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0217 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0217 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0217 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0217 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0217 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0217 1 1
Loa Loa (eye worm) hypothetical protein 0.0217 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0217 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0217 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0217 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0217 1 1
Onchocerca volvulus 0.0217 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0217 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0217 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0217 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0217 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0217 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0217 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Inhibition of CYP3A4 ChEMBL. 16987662
Activity (ADMET) Inhibition of CYP2D6 ChEMBL. 16987662
Activity (ADMET) Inhibition of CYP2C9 ChEMBL. 16987662
Activity (ADMET) 0 Inhibition of CYP3A4 ChEMBL. 16987662
Activity (ADMET) 0 Inhibition of CYP2C9 ChEMBL. 16987662
Activity (ADMET) 0 Inhibition of CYP2D6 ChEMBL. 16987662
CL (ADMET) = 18 ml/min.kg Clearance in rat ChEMBL. 16987662
IC50 (binding) Inhibition of rat GlyT1 ChEMBL. 16987662
IC50 (binding) Inhibition of mouse GlyT1 ChEMBL. 16987662
IC50 (binding) 0 Inhibition of rat GlyT1 ChEMBL. 16987662
IC50 (binding) 0 Inhibition of mouse GlyT1 ChEMBL. 16987662
IC50 (binding) > 5000 nM Inhibition of human GlyT1 ChEMBL. 16987662
IC50 (binding) > 5000 nM Inhibition of human GlyT1 ChEMBL. 16987662
IC50 (binding) > 30000 nM Inhibition of human GlyT2 ChEMBL. 16987662
IC50 (binding) > 30000 nM Inhibition of human TauT ChEMBL. 16987662
IC50 (binding) > 30000 nM Inhibition of human GlyT2 ChEMBL. 16987662
IC50 (binding) > 30000 nM Inhibition of human TauT ChEMBL. 16987662
LogP < 1.4 Partition coefficient, log P of the compound ChEMBL. 16987662
Papp (ADMET) > 22 ucm/s Apparent permeability in Caco2 cells ChEMBL. 16987662
Papp (ADMET) > 22 ucm/s Apparent permeability in Caco2 cells ChEMBL. 16987662
Ratio (ADMET) = 8.9 Ratio of permeability from basolateral to apical over apical to basolateral side of Caco2 cell expressing mouse p-glycoprotein ChEMBL. 16987662
Ratio (ADMET) = 10.6 Ratio of permeability from basolateral to apical over apical to basolateral side of Caco2 cell expressing human p-glycoprotein ChEMBL. 16987662
Solubility = 10 mg/ml Aqueous solubility of the compound ChEMBL. 16987662
t1/2 (ADMET) = 0.3 hr Half life in rat ChEMBL. 16987662

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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