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

Hover on a compound node to display the structore

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 snurportin 1 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 GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis importin beta-1, putative 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
Schistosoma japonicum ko:K07936 GTP-binding nuclear protein Ran, putative 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
Plasmodium knowlesi importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei gambiense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
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
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania infantum GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Babesia bovis importin beta 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
Theileria parva GTP-binding nuclear protein ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Leishmania mexicana 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
Leishmania major GTP-binding protein, 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
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Entamoeba histolytica 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
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni importin beta-1 Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma congolense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Giardia lamblia GTP-binding nuclear protein RAN/TC4 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
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma cruzi GTP-binding nuclear protein rtb2, 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
Trypanosoma congolense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Toxoplasma gondii HEAT repeat-containing protein Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania braziliensis importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum 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
Babesia bovis 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
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
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
Echinococcus granulosus importin subunit beta 1 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
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania donovani GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Importin subunit beta, putative 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
Entamoeba histolytica Ran family GTPase Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis 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
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Trichomonas vaginalis Importin beta-1 subunit, putative 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
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni chromobox 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
Echinococcus granulosus chromobox 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
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis importin subunit beta 1 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Theileria parva importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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
Brugia malayi GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma cruzi importin beta-1 subunit, putative 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
Trypanosoma brucei gambiense 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
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 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
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
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
Brugia malayi RNA, U transporter 1 0.0099 0.0108 1
Echinococcus granulosus importin subunit beta 1 0.0035 0.0027 0.0588
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0026 0.0015 0.5
Schistosoma mansoni ran 0.0026 0.0015 0.0331
Entamoeba histolytica Ran family GTPase 0.0026 0.0015 0.8197
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0089 0.1966
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0053 0.1158
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0025 0.2789
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0025 0.2789
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0089 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0053 0.1158
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0026 0.0015 0.0015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0053 0.1158
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0.0027 0.0027
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0053 0.4864
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0047 0.5254
Entamoeba histolytica hypothetical protein 0.0028 0.0018 1
Plasmodium falciparum importin beta, putative 0.0035 0.0027 0.0027
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.2607 0.3295 0.5
Schistosoma mansoni importin beta-1 0.0035 0.0027 0.0588
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0026 0.0015 0.1391
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0042 0.4746
Echinococcus granulosus GTP binding nuclear protein Ran 0.0026 0.0015 0.0331
Brugia malayi Importin beta-1 subunit 0.0035 0.0027 0.2469
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0047 1
Echinococcus multilocularis chromobox protein 1 0.0084 0.0089 0.1966
Brugia malayi chromobox protein homolog 3 0.0047 0.0042 0.3917
Loa Loa (eye worm) hypothetical protein 0.0037 0.0029 0.0648
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0026 0.0015 0.0015
Schistosoma mansoni chromobox protein 0.0084 0.0089 0.1966
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0026 0.0015 0.0015
Echinococcus multilocularis snurportin 1 0.0372 0.0455 1
Schistosoma mansoni hypothetical protein 0.0372 0.0455 1
Echinococcus granulosus chromobox protein 1 0.0084 0.0089 0.1966
Trichomonas vaginalis ran, putative 0.0026 0.0015 0.1685
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0042 0.4746
Brugia malayi Heterochromatin protein 1 0.0084 0.0089 0.8254
Schistosoma mansoni chromobox protein 0.0084 0.0089 0.1966
Echinococcus multilocularis chromobox protein 1 0.0084 0.0089 0.1966
Trichomonas vaginalis importin beta-1, putative 0.0028 0.0018 0.2056
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0027 1
Schistosoma mansoni ran 0.0026 0.0015 0.0331
Echinococcus granulosus snurportin 1 0.0372 0.0455 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0027 0.0588
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0027 1
Echinococcus multilocularis importin subunit beta 1 0.0035 0.0027 0.0588
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0053 0.1158
Onchocerca volvulus 0.0037 0.0029 0.6276
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.0455 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0042 0.9031
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0026 0.0015 0.0331
Leishmania major importin beta-1 subunit, putative 0.0028 0.0018 1
Plasmodium vivax importin-beta 2, putative 0.0035 0.0027 0.0027
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0053 0.1158
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0053 0.1158
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0047 0.5254
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0089 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0018 0.2056
Echinococcus granulosus chromobox protein 1 0.0084 0.0089 0.1966
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0053 0.1158
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0053 0.1158
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0018 0.2056
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.0018 1
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0026 0.0015 0.0331
Loa Loa (eye worm) hypothetical protein 0.0047 0.0042 0.0933

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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