Detailed information for compound 1369392

Basic information

Technical information
  • TDR Targets ID: 1369392
  • Name: N-(5-chloro-2-methoxyphenyl)-1-[(2-oxo-1,3,4, 5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piper idine-3-carboxamide
  • MW: 491.988 | Formula: C23H26ClN3O5S
  • H donors: 2 H acceptors: 4 LogP: 2.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)C1CCCN(C1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)Cl
  • InChi: 1S/C23H26ClN3O5S/c1-32-21-10-7-17(24)13-20(21)26-23(29)16-5-3-11-27(14-16)33(30,31)18-8-9-19-15(12-18)4-2-6-22(28)25-19/h7-10,12-13,16H,2-6,11,14H2,1H3,(H,25,28)(H,26,29)
  • InChiKey: VUDMWADCGXPIMK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(5-chloro-2-methoxy-phenyl)-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide
  • N-(5-chloro-2-methoxyphenyl)-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-3-piperidinecarboxamide
  • N-(5-chloro-2-methoxy-phenyl)-1-[(2-keto-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]nipecotamide
  • E977-0763
  • NCGC00127532-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Schistosoma mansoni hypothetical protein 0.0043 0.0304 0.9987
Mycobacterium tuberculosis Conserved protein 0.0043 0.0304 0.0394
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0304 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0049 0.0368 0.0477
Loa Loa (eye worm) hypothetical protein 0.0043 0.0304 1
Entamoeba histolytica hypothetical protein 0.0043 0.0304 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0304 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0304 1
Brugia malayi beta-lactamase family protein 0.0043 0.0304 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0304 0.5
Leishmania major hypothetical protein, conserved 0.0043 0.0304 1
Entamoeba histolytica hypothetical protein 0.0043 0.0304 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0304 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0304 0.9987
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0304 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0304 0.0394
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0304 0.0394
Brugia malayi beta-lactamase 0.0043 0.0304 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0304 0.9987
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0304 0.0304
Loa Loa (eye worm) beta-lactamase 0.0043 0.0304 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3258 0.4223
Brugia malayi hypothetical protein 0.0043 0.0304 0.9987
Mycobacterium tuberculosis Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase) 0.0631 0.7715 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0304 0.0394
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0304 1
Brugia malayi beta-lactamase family protein 0.0043 0.0304 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0304 0.0394
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0304 0.0394
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0304 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0304 0.0394
Entamoeba histolytica hypothetical protein 0.0043 0.0304 1
Mycobacterium leprae PROBABLE NAPHTHOATE SYNTHASE MENB (DIHYDROXYNAPHTHOIC ACID SYNTHETASE) (DHNA SYNTHETASE) 0.0631 0.7715 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0304 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0304 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0304 1
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0304 0.0394
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0304 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0304 0.0304
Loa Loa (eye worm) hypothetical protein 0.0043 0.0304 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0304 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0304 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0304 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.0304 0.0394
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0304 0.0394
Onchocerca volvulus 0.0043 0.0304 0.5
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0304 0.0394
Mycobacterium tuberculosis Conserved protein 0.0043 0.0304 0.0394
Loa Loa (eye worm) hypothetical protein 0.0043 0.0304 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0304 0.0394
Trichomonas vaginalis esterase, putative 0.0043 0.0304 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0304 0.0394
Loa Loa (eye worm) hypothetical protein 0.0043 0.0304 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0304 1
Giardia lamblia DINP protein human, muc B family 0.0019 0 0.5
Mycobacterium ulcerans naphthoate synthase 0.0631 0.7715 1
Entamoeba histolytica hypothetical protein 0.0043 0.0304 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0304 1
Onchocerca volvulus 0.0043 0.0304 0.5
Onchocerca volvulus 0.0043 0.0304 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 18.3564 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) 31.6228 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (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
Potency (functional) = 112.2018 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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