Detailed information for compound 1406747

Basic information

Technical information
  • TDR Targets ID: 1406747
  • Name: 4-[2-(4-methoxyphenyl)sulfanylethyl]-1-(2-met hylpropyl)-1,4-diazepan-5-one
  • MW: 336.492 | Formula: C18H28N2O2S
  • H donors: 0 H acceptors: 1 LogP: 2.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)SCCN1CCN(CCC1=O)CC(C)C
  • InChi: 1S/C18H28N2O2S/c1-15(2)14-19-9-8-18(21)20(11-10-19)12-13-23-17-6-4-16(22-3)5-7-17/h4-7,15H,8-14H2,1-3H3
  • InChiKey: ZQJXTWCRKDUYGI-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-isobutyl-4-[2-(4-methoxyphenyl)sulfanylethyl]-1,4-diazepan-5-one
  • 1-isobutyl-4-[2-[(4-methoxyphenyl)thio]ethyl]-1,4-diazepan-5-one
  • MLS000882593
  • SMR000465439
  • KUC101771N

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No 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 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
Toxoplasma gondii beta-tubulin, putative 0.1062 0.4389 1
Echinococcus multilocularis tubulin alpha chain 0.0794 0.3264 0.3261
Echinococcus granulosus Tubulin alpha 1 chain 0.0794 0.3264 0.7434
Brugia malayi alpha-tubulin 0.0794 0.3264 0.7435
Loa Loa (eye worm) tubulin beta-2A chain 0.1062 0.4389 1
Leishmania major beta tubulin 0.1062 0.4389 1
Leishmania major beta tubulin 0.1062 0.4389 1
Entamoeba histolytica tubulin family protein 0.1062 0.4389 1
Schistosoma mansoni tubulin subunit beta 0.1062 0.4389 1
Echinococcus granulosus tubulin alpha 3 chain 0.0794 0.3264 0.7434
Echinococcus multilocularis Tubulin beta 2C chain 0.1062 0.4389 0.4386
Echinococcus multilocularis tubulin subunit beta 0.1062 0.4389 0.4386
Schistosoma mansoni tubulin subunit beta 0.1062 0.4389 1
Echinococcus multilocularis Tubulin beta 2C chain 0.1062 0.4389 0.4386
Loa Loa (eye worm) tubulin gamma chain 0.0617 0.2525 0.5751
Echinococcus granulosus tubulin beta 4A class IVa 0.1062 0.4389 1
Brugia malayi Tubulin alpha chain 0.0794 0.3264 0.7435
Giardia lamblia Beta tubulin 0.1062 0.4389 1
Trichomonas vaginalis tubulin beta chain, putative 0.0794 0.3264 0.7437
Trichomonas vaginalis tubulin beta chain, putative 0.0794 0.3264 0.7437
Loa Loa (eye worm) tubulin alpha chain 0.0794 0.3264 0.7435
Loa Loa (eye worm) tubulin beta-1 chain 0.1062 0.4389 1
Echinococcus multilocularis tubulin alpha chain 0.0794 0.3264 0.3261
Trichomonas vaginalis tubulin gamma chain, putative 0.0617 0.2524 0.575
Echinococcus granulosus Tubulin alpha 1 chain 0.0794 0.3264 0.7434
Leishmania major alpha tubulin 0.0794 0.3264 0.7434
Loa Loa (eye worm) tubulin alpha-2 chain 0.0794 0.3264 0.7435
Trichomonas vaginalis tubulin gamma chain, putative 0.1062 0.4389 1
Entamoeba histolytica tubulin family protein 0.1062 0.4389 1
Leishmania major alpha tubulin 0.0794 0.3264 0.7434
Echinococcus multilocularis Tubulin beta 2C chain 0.1062 0.4389 0.4386
Toxoplasma gondii beta-1 tubulin, putative 0.1062 0.4389 1
Echinococcus granulosus Tubulin beta 2C chain 0.1062 0.4389 1
Trichomonas vaginalis tubulin beta chain, putative 0.0794 0.3264 0.7437
Trypanosoma brucei alpha tubulin 0.0794 0.3264 0.7434
Echinococcus granulosus tubulin epsilon chain 0.0617 0.2524 0.5745
Trypanosoma brucei alpha tubulin 0.0794 0.3264 0.7434
Trypanosoma brucei beta tubulin 0.1062 0.4389 1
Loa Loa (eye worm) alpha-tubulin 0.0794 0.3264 0.7435
Schistosoma mansoni alpha tubulin 0.0794 0.3264 0.7434
Loa Loa (eye worm) hypothetical protein 0.0794 0.3264 0.7435
Brugia malayi beta-tubulin, identical 0.1062 0.4389 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0794 0.3264 0.3261
Echinococcus multilocularis tubulin alpha chain 0.0794 0.3264 0.3261
Schistosoma mansoni tubulin subunit epsilon 0.0617 0.2524 0.5745
Loa Loa (eye worm) tubulin beta chain 0.1062 0.4389 1
Leishmania major alpha tubulin 0.0794 0.3264 0.7434
Trypanosoma brucei alpha tubulin 0.0794 0.3264 0.7434
Leishmania major beta tubulin 0.1062 0.4389 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0794 0.3264 0.7434
Leishmania major beta tubulin 0.1062 0.4389 1
Trypanosoma cruzi epsilon tubulin, putative 0.0617 0.2524 0.5745
Schistosoma mansoni hypothetical protein 0.1026 0.4237 0.9653
Echinococcus multilocularis hypothetical protein 0.0794 0.3264 0.3261
Trypanosoma cruzi beta tubulin, putative 0.1062 0.4389 1
Echinococcus granulosus dnaJ subfamily B 0.0867 0.3569 0.813
Echinococcus granulosus tubulin alpha chain 0.0794 0.3264 0.7434
Brugia malayi Tubulin gamma chain 0.0617 0.2525 0.5751
Leishmania major beta tubulin 0.1062 0.4389 1
Trichomonas vaginalis tubulin beta chain, putative 0.0794 0.3264 0.7437
Echinococcus multilocularis tubulin alpha 1C chain 0.0794 0.3264 0.3261
Echinococcus multilocularis tubulin, beta 4A class IVa 0.1062 0.4389 0.4386
Echinococcus granulosus tubulin subunit beta 0.1062 0.4389 1
Toxoplasma gondii alpha-tubulin I, putative 0.0794 0.3264 0.7431
Schistosoma mansoni alpha tubulin 0.0794 0.3264 0.7434
Loa Loa (eye worm) tubulin alpha chain 0.0794 0.3264 0.7435
Echinococcus multilocularis tubulin alpha 1C chain 0.0794 0.3264 0.3261
Plasmodium vivax tubulin epsilon chain, putative 0.0617 0.2524 0.5741
Giardia lamblia Alpha-tubulin 0.0794 0.3264 0.7431
Echinococcus granulosus tubulin alpha 1C chain 0.0794 0.3264 0.7434
Echinococcus granulosus peroxisome assembly protein 26 0.0794 0.3264 0.7434
Echinococcus multilocularis Tubulin alpha 1 chain 0.0794 0.3264 0.3261
Echinococcus granulosus Tubulin beta 2C chain 0.1062 0.4389 1
Giardia lamblia Beta tubulin 0.1062 0.4389 1
Plasmodium vivax tubulin gamma chain, putative 0.0617 0.2525 0.5745
Echinococcus granulosus tubulin alpha chain 0.0794 0.3264 0.7434
Leishmania major alpha tubulin 0.0794 0.3264 0.7434
Schistosoma mansoni tubulin subunit gamma 0.0617 0.2525 0.5749
Loa Loa (eye worm) BEN-1 protein 0.1062 0.4389 1
Schistosoma mansoni tubulin subunit beta 0.1062 0.4389 1
Echinococcus granulosus geminin 0.1026 0.4237 0.9653
Toxoplasma gondii alpha tubulin TUBA1 0.0794 0.3264 0.7431
Leishmania major epsilon tubulin, putative 0.0617 0.2524 0.5745
Echinococcus multilocularis tubulin alpha 3 chain 0.0794 0.3264 0.3261
Plasmodium falciparum alpha tubulin 1 0.0794 0.3264 0.7431
Leishmania major beta tubulin 0.1062 0.4389 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0683 0.2802 1
Leishmania major alpha tubulin 0.0794 0.3264 0.7434
Leishmania major beta tubulin 0.1062 0.4389 1
Echinococcus multilocularis geminin 0.1026 0.4237 0.4234
Leishmania major beta tubulin 0.1062 0.4389 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0794 0.3264 0.3261
Echinococcus multilocularis dnaJ subfamily B 0.0867 0.3569 0.3566
Echinococcus granulosus beta tubulin 0.1062 0.4389 1
Plasmodium falciparum alpha tubulin 2 0.0794 0.3264 0.7431
Echinococcus multilocularis peroxisome assembly protein 26 0.0794 0.3264 0.3261
Trichomonas vaginalis tubulin beta chain, putative 0.0794 0.3264 0.7437
Echinococcus granulosus tubulin alpha chain 0.0794 0.3264 0.7434
Leishmania major beta tubulin 0.1062 0.4389 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.1062 0.4389 1
Trypanosoma brucei beta tubulin 0.1062 0.4389 1
Trypanosoma cruzi alpha tubulin, putative 0.0794 0.3264 0.7434
Toxoplasma gondii beta tubulin 0.1062 0.4389 1
Echinococcus granulosus tubulin subunit TubB 0.0794 0.3264 0.7434
Trichomonas vaginalis tubulin, putative 0.1062 0.4389 1
Trypanosoma cruzi epsilon tubulin, putative 0.0617 0.2524 0.5745
Plasmodium falciparum tubulin gamma chain 0.0617 0.2525 0.5743
Leishmania major beta tubulin 0.1062 0.4389 1
Leishmania major beta tubulin 0.1062 0.4389 1
Schistosoma mansoni hypothetical protein 0.0867 0.3569 0.813
Trichomonas vaginalis tubulin gamma chain, putative 0.0617 0.2525 0.5754
Echinococcus granulosus tubulin alpha chain 0.0794 0.3264 0.7434
Leishmania major gamma-tubulin 0.0617 0.2525 0.5749
Loa Loa (eye worm) tubulin beta-4 chain 0.1062 0.4389 1
Leishmania major beta tubulin 0.1062 0.4389 1
Schistosoma mansoni tubulin subunit alpha 0.0794 0.3264 0.7434
Echinococcus granulosus Tubulin beta 2C chain 0.1062 0.4389 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0794 0.3264 0.7437
Echinococcus multilocularis tubulin alpha chain 0.0794 0.3264 0.3261
Giardia lamblia Gamma tubulin 0.0617 0.2525 0.5743
Plasmodium vivax tubulin beta chain, putative 0.1062 0.4389 1
Leishmania major beta tubulin 0.1062 0.4389 1
Brugia malayi Tubulin alpha-2 chain 0.0794 0.3264 0.7435
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0794 0.3264 0.7437
Leishmania major alpha tubulin 0.0794 0.3264 0.7434
Echinococcus multilocularis tubulin epsilon chain 0.0617 0.2524 0.252
Schistosoma mansoni alpha tubulin 0.0794 0.3264 0.7434
Giardia lamblia Alpha-tubulin 0.0794 0.3264 0.7431
Loa Loa (eye worm) beta-tubulin 0.1062 0.4389 1
Brugia malayi tubulin alpha-2 chain 0.0794 0.3264 0.7435
Trypanosoma brucei tubulin gamma chain 0.0617 0.2525 0.5749
Schistosoma mansoni tubulin subunit beta 0.1062 0.4389 1
Entamoeba histolytica tubulin gamma chain 0.0617 0.2525 0.5745
Echinococcus multilocularis Tubulin beta 2C chain 0.1062 0.4389 0.4386
Plasmodium falciparum tubulin epsilon chain, putative 0.0617 0.2524 0.5739
Brugia malayi tubulin alpha chain - mouse 0.0794 0.3264 0.7435
Brugia malayi Tubulin alpha-2 chain 0.0794 0.3264 0.7435
Schistosoma mansoni tubulin subunit beta 0.1062 0.4389 1
Leishmania major alpha tubulin 0.0794 0.3264 0.7434
Trichomonas vaginalis tubulin beta chain, putative 0.1062 0.4389 1
Schistosoma mansoni hypothetical protein 0.1026 0.4237 0.9653
Trichomonas vaginalis tubulin epsilon chain, putative 0.1062 0.4389 1
Leishmania major beta tubulin 0.1062 0.4389 1
Giardia lamblia Beta tubulin 0.1062 0.4389 1
Plasmodium falciparum tubulin beta chain 0.1062 0.4389 1
Leishmania major beta tubulin 0.1062 0.4389 1
Echinococcus granulosus tubulin beta 1 chain 0.1062 0.4389 1
Trichomonas vaginalis tubulin alpha chain, putative 0.1062 0.4389 1
Entamoeba histolytica tubulin alpha chain, putative 0.0794 0.3264 0.7431
Trypanosoma brucei alpha tubulin 0.0794 0.3264 0.7434
Echinococcus multilocularis beta tubulin 0.1062 0.4389 0.4386
Leishmania major beta tubulin 0.1062 0.4389 1
Leishmania major beta tubulin 0.1062 0.4389 1
Loa Loa (eye worm) BEN-1 protein 0.1062 0.4389 1
Trypanosoma brucei epsilon tubulin 0.0617 0.2524 0.5745
Trypanosoma brucei epsilon tubulin 0.0617 0.2524 0.5745
Echinococcus multilocularis beta tubulin 0.1062 0.4389 0.4386
Leishmania major alpha tubulin 0.0794 0.3264 0.7434
Echinococcus multilocularis Tubulin beta 2C chain 0.1062 0.4389 0.4386
Echinococcus granulosus tubulin gamma 1 chain 0.0617 0.2525 0.5749
Echinococcus multilocularis tubulin alpha chain 0.0794 0.3264 0.3261
Leishmania major alpha tubulin 0.0794 0.3264 0.7434
Echinococcus granulosus beta tubulin 0.1062 0.4389 1
Entamoeba histolytica tubulin alpha-1 chain 0.0794 0.3264 0.7431
Echinococcus multilocularis tubulin beta 1 chain 0.1062 0.4389 0.4386
Brugia malayi Tubulin beta-1 chain 0.1062 0.4389 1
Leishmania major alpha tubulin 0.0794 0.3264 0.7434
Echinococcus multilocularis tubulin gamma 1 chain 0.0617 0.2525 0.2521
Trypanosoma brucei beta tubulin 0.1062 0.4389 1
Plasmodium vivax tubulin alpha chain, putative 0.0794 0.3264 0.7431
Schistosoma mansoni tubulin subunit alpha 0.0794 0.3264 0.7434
Trypanosoma brucei beta tubulin 0.1062 0.4389 1
Echinococcus multilocularis tubulin subunit TubB 0.0794 0.3264 0.3261
Trypanosoma cruzi tubulin gamma chain 0.0617 0.2525 0.5749
Leishmania major alpha tubulin 0.0794 0.3264 0.7434
Leishmania major beta tubulin 0.1062 0.4389 1
Trichomonas vaginalis tubulin beta chain, putative 0.0794 0.3264 0.7437
Loa Loa (eye worm) alpha-tubulin 0.0794 0.3264 0.7435
Schistosoma mansoni tubulin subunit alpha 0.0794 0.3264 0.7434
Echinococcus granulosus tubulin alpha 3 chain 0.0794 0.3264 0.7434
Echinococcus granulosus tubulin alpha 1C chain 0.0794 0.3264 0.7434
Echinococcus granulosus Tubulin beta 2C chain 0.1062 0.4389 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0794 0.3264 0.7437
Echinococcus granulosus alpha tubulin 0.0794 0.3264 0.7434
Plasmodium vivax tubulin alpha chain, putative 0.0794 0.3264 0.7431
Schistosoma mansoni tubulin subunit beta 0.1062 0.4389 1
Leishmania major alpha tubulin 0.0794 0.3264 0.7434
Echinococcus granulosus Tubulin beta 2C chain 0.1062 0.4389 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0794 0.3264 0.3261
Echinococcus granulosus tubulin alpha chain 0.0794 0.3264 0.7434

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1032 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) 5.2213 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, 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 MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 16.5113 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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