Detailed information for compound 1341341

Basic information

Technical information
  • TDR Targets ID: 1341341
  • Name: N-[(3-methylphenyl)methyl]-5-(6H-pyrido[2,3-b ][1,4]benzoxazepin-5-yl)thiophene-2-carboxami de
  • MW: 427.518 | Formula: C25H21N3O2S
  • H donors: 1 H acceptors: 2 LogP: 5.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)CNC(=O)c1ccc(s1)N1Cc2ccccc2Oc2c1cccn2
  • InChi: 1S/C25H21N3O2S/c1-17-6-4-7-18(14-17)15-27-24(29)22-11-12-23(31-22)28-16-19-8-2-3-10-21(19)30-25-20(28)9-5-13-26-25/h2-14H,15-16H2,1H3,(H,27,29)
  • InChiKey: HGSOOOQZGMXSRA-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[(3-methylphenyl)methyl]-5-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-2-thiophenecarboxamide
  • N-(3-methylbenzyl)-5-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide
  • G121-0078
  • NCGC00128758-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens relaxin/insulin-like family peptide receptor 1 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) acetylcholinesterase 1 0.2988 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0505 0.1674 0.5
Loa Loa (eye worm) hypothetical protein 0.0505 0.1674 0.1674
Loa Loa (eye worm) hypothetical protein 0.0505 0.1674 0.1674
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0505 0.1674 0.1674
Loa Loa (eye worm) carboxylesterase 0.0505 0.1674 0.1674
Schistosoma mansoni neuroligin 3 (S09 family) 0.0505 0.1674 0.1674
Loa Loa (eye worm) hypothetical protein 0.0505 0.1674 0.1674
Mycobacterium tuberculosis Carboxylesterase LipT 0.0505 0.1674 0.5
Loa Loa (eye worm) hypothetical protein 0.0505 0.1674 0.1674
Echinococcus granulosus carboxylesterase 5A 0.2988 1 1
Onchocerca volvulus 0.0505 0.1674 1
Echinococcus multilocularis neuroligin 0.0505 0.1674 0.1674
Echinococcus multilocularis acetylcholinesterase 0.2988 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0505 0.1674 0.1674
Loa Loa (eye worm) hypothetical protein 0.0505 0.1674 0.1674
Echinococcus multilocularis carboxylesterase 5A 0.2988 1 1
Onchocerca volvulus 0.0505 0.1674 1
Loa Loa (eye worm) hypothetical protein 0.2988 1 1
Loa Loa (eye worm) carboxylesterase 0.0505 0.1674 0.1674
Echinococcus granulosus neuroligin 0.0505 0.1674 0.1674
Echinococcus granulosus acetylcholinesterase 0.2988 1 1
Loa Loa (eye worm) carboxylesterase 0.2988 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0505 0.1674 0.1674
Brugia malayi Carboxylesterase family protein 0.0505 0.1674 0.1674
Schistosoma mansoni BC026374 protein (S09 family) 0.0505 0.1674 0.1674
Echinococcus granulosus para nitrobenzyl esterase 0.0505 0.1674 0.1674
Onchocerca volvulus 0.0505 0.1674 1
Schistosoma mansoni acetylcholinesterase 0.0505 0.1674 0.1674
Echinococcus multilocularis BC026374 protein (S09 family) 0.0505 0.1674 0.1674
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0505 0.1674 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0505 0.1674 0.1674
Brugia malayi Carboxylesterase family protein 0.2988 1 1
Brugia malayi Carboxylesterase family protein 0.0505 0.1674 0.1674
Loa Loa (eye worm) hypothetical protein 0.0505 0.1674 0.1674
Echinococcus multilocularis acetylcholinesterase 0.2988 1 1
Echinococcus granulosus acetylcholinesterase 0.2988 1 1
Brugia malayi Carboxylesterase family protein 0.0505 0.1674 0.1674
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0505 0.1674 0.1674
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0505 0.1674 0.1674
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2988 1 1
Brugia malayi hypothetical protein 0.0505 0.1674 0.1674
Loa Loa (eye worm) hypothetical protein 0.0505 0.1674 0.1674
Loa Loa (eye worm) hypothetical protein 0.2988 1 1
Brugia malayi Carboxylesterase family protein 0.0505 0.1674 0.1674
Schistosoma mansoni gliotactin 0.0505 0.1674 0.1674
Mycobacterium ulcerans carboxylesterase, LipT 0.0505 0.1674 0.5
Onchocerca volvulus 0.0505 0.1674 1
Onchocerca volvulus 0.0505 0.1674 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0505 0.1674 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0505 0.1674 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0505 0.1674 0.1674

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 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) = 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: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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