Detailed information for compound 1335728

Basic information

Technical information
  • TDR Targets ID: 1335728
  • Name: 4-(1-ethylindol-5-yl)sulfonyl-N-(3-fluoro-4-m ethylphenyl)-1,4-diazepane-1-carboxamide
  • MW: 458.549 | Formula: C23H27FN4O3S
  • H donors: 1 H acceptors: 3 LogP: 2.93 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1ccc2c1ccc(c2)S(=O)(=O)N1CCCN(CC1)C(=O)Nc1ccc(c(c1)F)C
  • InChi: 1S/C23H27FN4O3S/c1-3-26-12-9-18-15-20(7-8-22(18)26)32(30,31)28-11-4-10-27(13-14-28)23(29)25-19-6-5-17(2)21(24)16-19/h5-9,12,15-16H,3-4,10-11,13-14H2,1-2H3,(H,25,29)
  • InChiKey: ZCCRQPULTHOTNY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(1-ethylindol-5-yl)sulfonyl-N-(3-fluoro-4-methyl-phenyl)-1,4-diazepane-1-carboxamide
  • 4-[(1-ethyl-5-indolyl)sulfonyl]-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide
  • G589-0421
  • NCGC00131963-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis acetylcholinesterase 0.0542 1 1
Loa Loa (eye worm) hypothetical protein 0.0542 1 1
Brugia malayi Carboxylesterase family protein 0.0542 1 1
Echinococcus granulosus neuroligin 0.0092 0.1259 0.1259
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.1178 0.1178
Brugia malayi Fli-1 protein 0.0265 0.4631 0.4477
Loa Loa (eye worm) acetylcholinesterase 1 0.0542 1 1
Onchocerca volvulus 0.0092 0.1259 0.5
Schistosoma mansoni gliotactin 0.0092 0.1259 0.1259
Loa Loa (eye worm) carboxylesterase 0.0092 0.1259 0.1007
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0092 0.1259 0.1259
Loa Loa (eye worm) hypothetical protein 0.0092 0.1259 0.1007
Schistosoma mansoni neuroligin 3 (S09 family) 0.0092 0.1259 0.1259
Echinococcus granulosus BC026374 protein S09 family 0.0092 0.1259 0.1259
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2278 0.2056
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0092 0.1259 0.1259
Loa Loa (eye worm) hypothetical protein 0.026 0.4525 0.4367
Echinococcus multilocularis BC026374 protein (S09 family) 0.0092 0.1259 0.1259
Onchocerca volvulus 0.0092 0.1259 0.5
Loa Loa (eye worm) hypothetical protein 0.0092 0.1259 0.1007
Echinococcus granulosus acetylcholinesterase 0.0542 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0092 0.1259 0.1259
Loa Loa (eye worm) hypothetical protein 0.0092 0.1259 0.1007
Brugia malayi Carboxylesterase family protein 0.0092 0.1259 0.1007
Loa Loa (eye worm) hypothetical protein 0.0542 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0092 0.1259 0.5
Onchocerca volvulus 0.0092 0.1259 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.028 0.028
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.1178 0.0924
Loa Loa (eye worm) carboxylesterase 0.0542 1 1
Onchocerca volvulus 0.0092 0.1259 0.5
Schistosoma mansoni gabp alpha 0.0087 0.1178 0.1178
Loa Loa (eye worm) hypothetical protein 0.0092 0.1259 0.1007
Loa Loa (eye worm) carboxylesterase 0.0092 0.1259 0.1007
Echinococcus granulosus acetylcholinesterase 0.0542 1 1
Schistosoma mansoni acetylcholinesterase 0.0092 0.1259 0.1259
Trypanosoma cruzi C-14 sterol reductase, putative 0.0027 0 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.2278 0.2056
Echinococcus multilocularis carboxylesterase 5A 0.0542 1 1
Leishmania major C-14 sterol reductase, putative 0.0027 0 0.5
Trypanosoma cruzi sterol C-24 reductase, putative 0.0027 0 0.5
Leishmania major sterol C-24 reductase, putative 0.0027 0 0.5
Echinococcus multilocularis neuroligin 0.0092 0.1259 0.1259
Loa Loa (eye worm) hypothetical protein 0.0092 0.1259 0.1007
Trypanosoma cruzi C-14 sterol reductase, putative 0.0027 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0092 0.1259 0.1007
Trypanosoma brucei C-14 sterol reductase, putative 0.0027 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0649 0.038
Brugia malayi Carboxylesterase family protein 0.0092 0.1259 0.1007
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0092 0.1259 0.1259
Brugia malayi Ets-domain containing protein 0.0087 0.1178 0.0924
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0092 0.1259 0.1259
Mycobacterium ulcerans carboxylesterase, LipT 0.0092 0.1259 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0542 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0649 0.038
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0649 0.038
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0649 0.038
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0092 0.1259 0.1259
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2278 0.2056
Echinococcus granulosus carboxylesterase 5A 0.0542 1 1
Brugia malayi Carboxylesterase family protein 0.0092 0.1259 0.1007
Onchocerca volvulus 0.0092 0.1259 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.0932 0.0671
Brugia malayi hypothetical protein 0.0092 0.1259 0.1007
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0092 0.1259 0.5
Echinococcus multilocularis acetylcholinesterase 0.0542 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0092 0.1259 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0092 0.1259 0.1259
Brugia malayi Ets-domain containing protein 0.0087 0.1178 0.0924
Schistosoma mansoni ets-related 0.0265 0.4631 0.4631
Loa Loa (eye worm) hypothetical protein 0.0092 0.1259 0.1007
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0092 0.1259 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0092 0.1259 0.1259
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.1178 0.1178
Trypanosoma cruzi sterol C-24 reductase, putative 0.0027 0 0.5
Brugia malayi Carboxylesterase family protein 0.0092 0.1259 0.1007
Mycobacterium tuberculosis Carboxylesterase LipT 0.0092 0.1259 0.5
Loa Loa (eye worm) fli-1 protein 0.0265 0.4631 0.4477

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 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) = 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 (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) = 251.1886 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

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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