Detailed information for compound 1315102

Basic information

Technical information
  • TDR Targets ID: 1315102
  • Name: 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenz imidazol-1-yl]-N-tert-butylacetamide
  • MW: 402.554 | Formula: C21H30N4O2S
  • H donors: 1 H acceptors: 3 LogP: 3.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(C)(C)C)Cn1c(SCC(=O)N2CCCCCC2)nc2c1cccc2
  • InChi: 1S/C21H30N4O2S/c1-21(2,3)23-18(26)14-25-17-11-7-6-10-16(17)22-20(25)28-15-19(27)24-12-8-4-5-9-13-24/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3,(H,23,26)
  • InChiKey: UYLGPURYACAJMF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanylbenzimidazol-1-yl]-N-tert-butyl-acetamide
  • 2-[2-[[2-(1-azepanyl)-2-oxoethyl]thio]-1-benzimidazolyl]-N-tert-butylacetamide
  • 2-[2-[[2-(azepan-1-yl)-2-keto-ethyl]thio]benzimidazol-1-yl]-N-tert-butyl-acetamide
  • 2-[2-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanylbenzimidazol-1-yl]-N-tert-butyl-ethanamide
  • 2-[2-(2-Azepan-1-yl-2-oxo-ethylsulfanyl)-benzoimidazol-1-yl]-N-tert-butyl-acetamide
  • MLS000032720
  • SMR000007250
  • ASN 06865832

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens RAN, member RAS oncogene family No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens karyopherin (importin) beta 1 No references
Homo sapiens snurportin 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Babesia bovis importin beta subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium hominis GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania donovani GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium berghei importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Neospora caninum GTP-binding nuclear protein Ran, related Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii HEAT repeat-containing protein Get druggable targets OG5_127843 All targets in OG5_127843
Babesia bovis GTP-binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni importin beta-1 Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi Importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania infantum GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania braziliensis GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium knowlesi GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium parvum importin/karyopherin Get druggable targets OG5_127843 All targets in OG5_127843
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium berghei GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium knowlesi importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium parvum GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania mexicana GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania major GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium yoelii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Entamoeba histolytica Ran family GTPase Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei gambiense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Echinococcus granulosus GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Importin subunit beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei gambiense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum ko:K07936 GTP-binding nuclear protein Ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania braziliensis importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis importin beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Theileria parva GTP-binding nuclear protein ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Giardia lamblia GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) nucleolar RNA-associated protein alpha Get druggable targets OG5_131808 All targets in OG5_131808
Schistosoma japonicum Importin subunit beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma congolense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Trypanosoma congolense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania infantum importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0089 0.1966
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0026 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0047 0.0042 0.0933
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.0455 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0053 0.4864
Schistosoma mansoni ran 0.0026 0.0015 0.0331
Echinococcus granulosus importin subunit beta 1 0.0035 0.0027 0.0588
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0047 0.5254
Leishmania major importin beta-1 subunit, putative 0.0028 0.0018 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0027 0.0588
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0047 1
Brugia malayi Heterochromatin protein 1 0.0084 0.0089 0.8254
Echinococcus granulosus snurportin 1 0.0372 0.0455 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0042 0.9031
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0053 0.1158
Schistosoma mansoni ran 0.0026 0.0015 0.0331
Schistosoma mansoni importin beta-1 0.0035 0.0027 0.0588
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0042 0.4746
Plasmodium vivax importin-beta 2, putative 0.0035 0.0027 0.0027
Echinococcus granulosus GTP binding nuclear protein Ran 0.0026 0.0015 0.0331
Echinococcus multilocularis importin subunit beta 1 0.0035 0.0027 0.0588
Brugia malayi chromobox protein homolog 3 0.0047 0.0042 0.3917
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0089 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0026 0.0015 0.0015
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0026 0.0015 0.0015
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0042 0.4746
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0027 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0053 0.1158
Schistosoma mansoni chromobox protein 0.0084 0.0089 0.1966
Trichomonas vaginalis ran, putative 0.0026 0.0015 0.1685
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0018 0.2056
Echinococcus multilocularis chromobox protein 1 0.0084 0.0089 0.1966
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0026 0.0015 0.1391
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0018 0.2056
Loa Loa (eye worm) hypothetical protein 0.0037 0.0029 0.0648
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0053 0.1158
Echinococcus granulosus chromobox protein 1 0.0084 0.0089 0.1966
Brugia malayi Importin beta-1 subunit 0.0035 0.0027 0.2469
Schistosoma mansoni hypothetical protein 0.0372 0.0455 1
Brugia malayi RNA, U transporter 1 0.0099 0.0108 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0053 0.1158
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0025 0.2789
Trichomonas vaginalis importin beta-1, putative 0.0028 0.0018 0.2056
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0027 1
Echinococcus multilocularis snurportin 1 0.0372 0.0455 1
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.2607 0.3295 0.5
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.0018 1
Onchocerca volvulus 0.0037 0.0029 0.6276
Schistosoma mansoni chromobox protein 0.0084 0.0089 0.1966
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0089 1
Entamoeba histolytica hypothetical protein 0.0028 0.0018 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0047 0.5254
Plasmodium falciparum importin beta, putative 0.0035 0.0027 0.0027
Entamoeba histolytica Ran family GTPase 0.0026 0.0015 0.8197
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0.0027 0.0027
Echinococcus granulosus chromobox protein 1 0.0084 0.0089 0.1966
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0053 0.1158
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0025 0.2789
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0053 0.1158
Echinococcus multilocularis chromobox protein 1 0.0084 0.0089 0.1966
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0026 0.0015 0.0331
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0026 0.0015 0.5
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0026 0.0015 0.0331
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0053 0.1158
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0053 0.1158

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3162 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 6.5131 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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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