Detailed information for compound 1254393

Basic information

Technical information
  • TDR Targets ID: 1254393
  • Name: N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoroph enyl)sulfanylpropanamide
  • MW: 349.42 | Formula: C18H20FNO3S
  • H donors: 1 H acceptors: 1 LogP: 3.22 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CNC(=O)CCSc2ccc(cc2)F)ccc1OC
  • InChi: 1S/C18H20FNO3S/c1-22-16-8-3-13(11-17(16)23-2)12-20-18(21)9-10-24-15-6-4-14(19)5-7-15/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)
  • InChiKey: KUEIJHWBZCBWBH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)sulfanyl-propanamide
  • N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)thio]propanamide
  • N-(3,4-dimethoxybenzyl)-3-[(4-fluorophenyl)thio]propionamide
  • ZINC05936488
  • T5342606
  • MLS001007029
  • SMR000384525

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens transient receptor potential cation channel, subfamily V, member 1 Starlite/ChEMBL No references
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0041 0.1163 0.1517
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.6504 0.8487
Treponema pallidum sodium- and chloride- dependent transporter 0.024 0.7663 0.5
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0041 0.1163 0.1517
Loa Loa (eye worm) hypothetical protein 0.0041 0.1163 0.1163
Plasmodium falciparum amino acid transporter, putative 0.0041 0.1163 0.5
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0041 0.1163 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0041 0.1163 0.1517
Loa Loa (eye worm) hypothetical protein 0.018 0.5699 0.5699
Schistosoma mansoni sodium/chloride dependent transporter 0.0041 0.1163 0.1517
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0041 0.1163 0.1163
Loa Loa (eye worm) hypothetical protein 0.0041 0.1163 0.1163
Brugia malayi Sodium:neurotransmitter symporter family protein 0.024 0.7663 0.7663
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0041 0.1163 0.1517
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0041 0.1163 0.1517
Loa Loa (eye worm) norepinephrine transporter 0.024 0.7663 0.7663
Echinococcus granulosus synaptic vesicular amine transporter 0.0184 0.5832 0.7611
Echinococcus granulosus serotonin transporter 0.024 0.7663 1
Onchocerca volvulus 0.0041 0.1163 0.1517
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0041 0.1163 0.1163
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Brugia malayi Myb-like DNA-binding domain containing protein 0.0175 0.5532 0.5532
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0041 0.1163 0.1163
Loa Loa (eye worm) hypothetical protein 0.0041 0.1163 0.1163
Echinococcus granulosus sodium and chloride dependent glycine 0.0041 0.1163 0.1517
Loa Loa (eye worm) hypothetical protein 0.0175 0.5532 0.5532
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.6504 0.8487
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0000093495 0.0000093495
Loa Loa (eye worm) abnormal catecholamine distribution protein 1 0.0184 0.5832 0.5832
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0041 0.1163 0.1517
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0041 0.1163 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0041 0.1163 0.1517
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0041 0.1163 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Echinococcus multilocularis serotonin transporter 0.024 0.7663 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0041 0.1163 0.1517
Schistosoma mansoni vesicular amine transporter 0.0184 0.5832 0.7611
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.024 0.7663 1
Schistosoma mansoni sodium/chloride dependent transporter 0.024 0.7663 1
Onchocerca volvulus 0.024 0.7663 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1163 0.1163
Echinococcus multilocularis geminin 0.0205 0.6504 0.8487
Loa Loa (eye worm) hypothetical protein 0.024 0.7663 0.7663
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0041 0.1163 0.1517
Echinococcus multilocularis synaptic vesicular amine transporter 0.0184 0.5832 0.7611
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0041 0.1163 0.1517
Onchocerca volvulus CoRest homolog 0.018 0.5699 0.7437
Toxoplasma gondii hypothetical protein 0.0041 0.1163 0.5
Loa Loa (eye worm) serotonin transporter b 0.024 0.7663 0.7663
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0041 0.1163 0.1517
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0041 0.1163 0.1517
Brugia malayi Abnormal catecholamine distribution protein 1 0.0184 0.5832 0.5832
Echinococcus granulosus sodium and chloride dependent glycine 0.0041 0.1163 0.1517
Plasmodium vivax amine transporter, putative 0.0041 0.1163 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0041 0.1163 0.1517
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0041 0.1163 0.1517
Loa Loa (eye worm) hypothetical protein 0.024 0.7663 0.7663
Loa Loa (eye worm) hypothetical protein 0.0041 0.1163 0.1163
Plasmodium falciparum transporter, putative 0.0041 0.1163 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1163 0.1163
Loa Loa (eye worm) solute carrier family 6 member 4 0.024 0.7663 0.7663
Schistosoma mansoni hypothetical protein 0.0205 0.6504 0.8487
Brugia malayi hypothetical protein 0.0041 0.1163 0.1163
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0041 0.1163 0.1517
Echinococcus granulosus geminin 0.0205 0.6504 0.8487
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.6863 0.1027
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.6863 0.1027
Echinococcus multilocularis sodium and chloride dependent glycine 0.0041 0.1163 0.1517
Schistosoma mansoni sodium/chloride dependent transporter 0.0041 0.1163 0.1517
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0041 0.1163 0.1163
Loa Loa (eye worm) hypothetical protein 0.0041 0.1163 0.1163
Onchocerca volvulus 0.0041 0.1163 0.1517
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Onchocerca volvulus 0.0041 0.1163 0.1517
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0041 0.1163 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Schistosoma mansoni sodium-dependent amino acid transporter 0.0041 0.1163 0.1517
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0041 0.1163 0.1517
Plasmodium vivax hypothetical protein, conserved 0.0041 0.1163 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0041 0.1163 0.1163
Toxoplasma gondii hypothetical protein 0.0041 0.1163 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0041 0.1163 0.1163
Loa Loa (eye worm) hypothetical protein 0.024 0.7663 0.7663

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4515 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds that Act as Potentiators of the Vanilloid Receptor 1: Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 4.0358 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds that Act as Agonists of the Vanilloid Receptor 1: Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 5.8048 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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