Detailed information for compound 1422268

Basic information

Technical information
  • TDR Targets ID: 1422268
  • Name: 4-(1-ethylindol-5-yl)sulfonyl-N-(2-methoxyphe nyl)-1,4-diazepane-1-carboxamide
  • MW: 456.558 | Formula: C23H28N4O4S
  • H donors: 1 H acceptors: 3 LogP: 2.44 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1NC(=O)N1CCCN(CC1)S(=O)(=O)c1ccc2c(c1)ccn2CC
  • InChi: 1S/C23H28N4O4S/c1-3-25-14-11-18-17-19(9-10-21(18)25)32(29,30)27-13-6-12-26(15-16-27)23(28)24-20-7-4-5-8-22(20)31-2/h4-5,7-11,14,17H,3,6,12-13,15-16H2,1-2H3,(H,24,28)
  • InChiKey: WKIXZZJYKAJWIE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(1-ethyl-5-indolyl)sulfonyl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
  • G589-0386
  • NCGC00131933-01

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
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0102 1 1
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0093 0.884 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0102 1 0.5
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0031 0.0125 0.0142
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0102 1 1
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0093 0.884 0.5
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0093 0.884 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.2554 0.2535
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0102 1 0.5
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0061 0.4319 0.1724
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.2554 0.2535
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0093 0.884 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.2554 0.2535
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.3135 0.3547
Brugia malayi hypothetical protein 0.0034 0.0538 0.0141
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0093 0.884 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.3135 0.3547
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0032 0.0328 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.2554 0.2535
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0102 1 1
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0093 0.884 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.3135 0.3226
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0093 0.884 1
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0102 1 0.5
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0093 0.884 1
Brugia malayi hypothetical protein 0.0053 0.3135 0.3226
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0093 0.884 1
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0093 0.884 1
Brugia malayi glucose-6-phosphate dehydrogenase 0.0093 0.884 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference

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

No literature references available for this target.

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