Detailed information for compound 1560874

Basic information

Technical information
  • TDR Targets ID: 1560874
  • Name: N-[3-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl ]amino]-3-oxopropyl]-2-chlorobenzamide
  • MW: 478.004 | Formula: C23H28ClN3O4S
  • H donors: 2 H acceptors: 4 LogP: 3.35 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(c(c1)S(=O)(=O)N1CCCCCC1)C)CCNC(=O)c1ccccc1Cl
  • InChi: 1S/C23H28ClN3O4S/c1-17-10-11-18(16-21(17)32(30,31)27-14-6-2-3-7-15-27)26-22(28)12-13-25-23(29)19-8-4-5-9-20(19)24/h4-5,8-11,16H,2-3,6-7,12-15H2,1H3,(H,25,29)(H,26,28)
  • InChiKey: GXERHIMLFFLAHX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-3-oxo-propyl]-2-chloro-benzamide
  • N-[3-[[3-(1-azepanylsulfonyl)-4-methylphenyl]amino]-3-oxopropyl]-2-chlorobenzamide
  • N-[3-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-3-keto-propyl]-2-chloro-benzamide
  • T5412516

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor 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
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
Schistosoma mansoni endoplasmin 0.0033 0.0619 0.0619
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Trypanosoma brucei heat shock protein, putative 0.0033 0.0619 1
Trypanosoma cruzi heat shock protein 85, putative 0.0026 0.0406 0.655
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.112 0.112
Entamoeba histolytica Ran family GTPase 0.0023 0.0289 0.3953
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0547 0.8835
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3761 0.3761
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0172 0.0239
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0172 0.0172
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0181 0.0181
Mycobacterium ulcerans heat shock protein 90 0.0026 0.0406 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0181 0.0251
Schistosoma mansoni heat shock protein 0.0033 0.0619 0.0619
Trichomonas vaginalis heat shock protein, putative 0.0026 0.0406 0.655
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0023 0.0289 0.2475
Trypanosoma cruzi heat shock protein 90, putative 0.0033 0.0619 1
Schistosoma mansoni endoplasmin 0.0033 0.0619 0.0619
Echinococcus granulosus survival motor neuron protein 1 0.0242 0.7203 0.7203
Toxoplasma gondii heat shock protein HSP90 0.0033 0.0619 1
Schistosoma mansoni heat shock protein 0.0033 0.0619 0.0619
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0181 0.2916
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.033 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0441 0.0612
Schistosoma mansoni hypothetical protein 0.0019 0.0172 0.0172
Echinococcus multilocularis endoplasmin 0.0026 0.0406 0.0406
Trypanosoma cruzi heat shock protein 90, putative 0.0026 0.0406 0.655
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1472 0.2043
Schistosoma mansoni hypothetical protein 0.0049 0.1127 0.1127
Leishmania major GTP-binding protein, putative 0.0023 0.0289 0.4669
Trypanosoma brucei heat shock protein 90, putative 0.0033 0.0619 1
Trypanosoma brucei heat shock protein, putative 0.0033 0.0619 1
Echinococcus multilocularis tar DNA binding protein 0.0133 0.3761 0.3761
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0362 0.5851
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.3761 0.3761
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0023 0.0289 0.4669
Loa Loa (eye worm) hypothetical protein 0.0019 0.0172 0.0172
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0023 0.0289 0.0289
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0172 0.0172
Brugia malayi TAR-binding protein 0.0133 0.3761 0.5222
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0026 0.0406 0.5
Echinococcus granulosus heat shock protein 90 0.0026 0.0406 0.0406
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1472 0.2043
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Schistosoma mansoni importin beta-1 0.0031 0.0547 0.0547
Echinococcus multilocularis heat shock protein 0.0033 0.0619 0.0619
Echinococcus granulosus GPCR family 2 0.0019 0.0172 0.0172
Trypanosoma cruzi Heat shock protein 83, putative 0.0033 0.0619 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.087 0.087
Entamoeba histolytica hypothetical protein 0.0037 0.0731 1
Loa Loa (eye worm) RNA binding protein 0.0133 0.3761 0.3761
Entamoeba histolytica hypothetical protein 0.0037 0.0731 1
Echinococcus granulosus lamin dm0 0.0028 0.0441 0.0441
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0023 0.0289 0.4669
Onchocerca volvulus 0.0028 0.0441 0.3909
Plasmodium falciparum heat shock protein 90 0.0033 0.0619 1
Echinococcus multilocularis lamin dm0 0.0028 0.0441 0.0441
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.3761 0.5222
Echinococcus granulosus tar DNA binding protein 0.0133 0.3761 0.3761
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1472 0.1472
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0023 0.0289 0.0289
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0181 0.2916
Echinococcus multilocularis snurportin 1 0.033 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1472 0.1472
Echinococcus multilocularis musashi 0.0028 0.0441 0.0441
Echinococcus multilocularis heat shock protein 90 0.0033 0.0619 0.0619
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0441 0.0441
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0731 0.0731
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0036 0.0036
Echinococcus multilocularis heat shock protein 90 0.0026 0.0406 0.0406
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0289 0.4669
Trypanosoma brucei heat shock protein, putative 0.0033 0.0619 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0181 0.2916
Schistosoma mansoni hypothetical protein 0.0019 0.0172 0.0172
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Trypanosoma brucei heat shock protein, putative 0.0033 0.0619 1
Loa Loa (eye worm) heat shock protein 90 0.0033 0.0619 0.0619
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0731 0.0731
Echinococcus multilocularis GPCR, family 2 0.0019 0.0172 0.0172
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3761 0.3761
Schistosoma mansoni hypothetical protein 0.0019 0.0172 0.0172
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0172 0.0239
Plasmodium falciparum endoplasmin, putative 0.002 0.0214 0.345
Loa Loa (eye worm) TAR-binding protein 0.0133 0.3761 0.3761
Trichomonas vaginalis ran, putative 0.0023 0.0289 0.4669
Entamoeba histolytica heat shock protein 90, putative 0.0033 0.0619 0.8467
Loa Loa (eye worm) hypothetical protein 0.0031 0.0547 0.0547
Plasmodium falciparum importin beta, putative 0.0031 0.0547 0.8835
Brugia malayi Endoplasmin precursor 0.0033 0.0619 0.086
Trypanosoma cruzi heat shock protein 90, putative 0.002 0.0189 0.3058
Brugia malayi intermediate filament protein 0.0028 0.0441 0.0612
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0023 0.0289 0.4669
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.112 0.112
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0181 0.2916
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.112 0.112
Trypanosoma brucei heat shock protein, putative 0.0033 0.0619 1
Echinococcus multilocularis survival motor neuron protein 1 0.0242 0.7203 0.7203
Schistosoma mansoni survival motor neuron protein 0.0049 0.1127 0.1127
Entamoeba histolytica hypothetical protein 0.0037 0.0731 1
Brugia malayi RNA binding protein 0.0133 0.3761 0.5222
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0023 0.0289 0.0401
Schistosoma mansoni ap endonuclease 0.0019 0.0181 0.0181
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Plasmodium vivax heat shock protein 86, putative 0.0033 0.0619 1
Echinococcus granulosus lamin 0.0028 0.0441 0.0441
Trypanosoma cruzi heat shock protein 85, putative 0.0033 0.0619 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0172 0.0172
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0731 0.0731
Echinococcus granulosus intermediate filament protein 0.0028 0.0441 0.0441
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0023 0.0289 0.4669
Leishmania major importin beta-1 subunit, putative 0.0025 0.0362 0.5851
Echinococcus granulosus endoplasmin 0.0026 0.0406 0.0406
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.112 0.112
Trichomonas vaginalis heat shock protein, putative 0.0033 0.0619 1
Loa Loa (eye worm) hypothetical protein 0.0242 0.7203 0.7203
Onchocerca volvulus 0.0028 0.0441 0.3909
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0362 0.5851
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0547 0.8835
Onchocerca volvulus 0.0049 0.1127 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0172 0.0172
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0289 0.4669
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.112 0.112
Giardia lamblia Heat shock protein HSP 90-alpha 0.0026 0.0406 0.5129
Schistosoma mansoni hypothetical protein 0.0037 0.0731 0.0731
Schistosoma mansoni ran 0.0023 0.0289 0.0289
Trypanosoma brucei heat shock protein, putative 0.0033 0.0619 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3761 0.3761
Trypanosoma brucei heat shock protein, putative 0.0033 0.0619 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0181 0.2916
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0181 0.0181
Brugia malayi heat shock protein 90 0.0033 0.0619 0.086
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0547 0.0547
Echinococcus granulosus heat shock protein 0.0033 0.0619 0.0619
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0425 0.0425
Schistosoma mansoni lamin 0.0028 0.0441 0.0441
Loa Loa (eye worm) endoplasmin 0.0033 0.0619 0.0619
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Trypanosoma brucei Heat shock protein 83, putative 0.0033 0.0619 1
Echinococcus granulosus heat shock protein 90 0.0033 0.0619 0.0619
Trypanosoma brucei heat shock protein 90, putative 0.0033 0.0619 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.087 0.1208
Entamoeba histolytica heat shock protein 90, putative 0.0033 0.0619 0.8467
Echinococcus multilocularis lamin 0.0028 0.0441 0.0441
Toxoplasma gondii heat shock protein 90, putative 0.0033 0.0619 1
Trichomonas vaginalis heat shock protein, putative 0.002 0.0214 0.345
Schistosoma mansoni ap endonuclease 0.0019 0.0181 0.0181
Giardia lamblia Heat shock protein HSP 90-alpha 0.0033 0.0619 1
Treponema pallidum heat shock protein 90 0.0026 0.0406 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.1127 0.1565
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0026 0.0406 0.655
Brugia malayi RNA, U transporter 1 0.0088 0.2348 0.326
Trichomonas vaginalis heat shock protein, putative 0.0026 0.0406 0.655
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3761 0.3761
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0362 0.5851
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0181 0.2469
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0441 0.0441
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0026 0.0406 0.0406
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0181 0.2916
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0026 0.0406 1
Trypanosoma brucei heat shock protein, putative 0.0033 0.0619 1
Brugia malayi hypothetical protein 0.0037 0.0731 0.1015
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0036 0.0051
Schistosoma mansoni hypothetical protein 0.0019 0.0172 0.0172
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0181 0.2916
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Brugia malayi hypothetical protein 0.0242 0.7203 1
Trypanosoma cruzi heat shock protein 85, putative 0.0033 0.0619 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.112 0.112
Giardia lamblia Grp94/Hsp90 0.0026 0.0406 0.5129
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Schistosoma mansoni lamin 0.0028 0.0441 0.0441
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0026 0.0406 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.112 0.1555
Trypanosoma cruzi heat shock protein 85, putative 0.0033 0.0619 1
Toxoplasma gondii exonuclease III APE 0.0019 0.0181 0.2916
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0181 0.2916
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0181 0.0181
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0362 0.5851
Trichomonas vaginalis endoplasmin, putative 0.002 0.0214 0.345
Echinococcus granulosus GTP binding nuclear protein Ran 0.0023 0.0289 0.0289
Schistosoma mansoni ran 0.0023 0.0289 0.0289
Brugia malayi Importin beta-1 subunit 0.0031 0.0547 0.076
Plasmodium vivax importin-beta 2, putative 0.0031 0.0547 0.8835
Loa Loa (eye worm) hypothetical protein 0.0028 0.0441 0.0441
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0172 0.0172
Entamoeba histolytica hypothetical protein 0.0037 0.0731 1
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.112 0.112
Trichomonas vaginalis heat shock protein, putative 0.0026 0.0406 0.655
Entamoeba histolytica hypothetical protein 0.0025 0.0362 0.4954
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Echinococcus granulosus importin subunit beta 1 0.0031 0.0547 0.0547
Schistosoma mansoni intermediate filament proteins 0.0028 0.0441 0.0441
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0547 0.8835
Leishmania major heat shock protein 83-1 0.0033 0.0619 1
Schistosoma mansoni hypothetical protein 0.033 1 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3761 0.3761
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.112 0.112
Plasmodium vivax endoplasmin, putative 0.0033 0.0619 1
Schistosoma mansoni hypothetical protein 0.0041 0.087 0.087

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.4179 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) 11.6891 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) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 35.4813 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 TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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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