Detailed information for compound 1354666

Basic information

Technical information
  • TDR Targets ID: 1354666
  • Name: 2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenz imidazol-1-yl]-N-propan-2-ylacetamide
  • MW: 388.527 | Formula: C20H28N4O2S
  • H donors: 1 H acceptors: 3 LogP: 3.26 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NC(=O)Cn1c(SCC(=O)N2CCCCCC2)nc2c1cccc2)C
  • InChi: 1S/C20H28N4O2S/c1-15(2)21-18(25)13-24-17-10-6-5-9-16(17)22-20(24)27-14-19(26)23-11-7-3-4-8-12-23/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3,(H,21,25)
  • InChiKey: GKUFBYGGTIEVQJ-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-isopropyl-acetamide
  • 2-[2-[[2-(1-azepanyl)-2-oxoethyl]thio]-1-benzimidazolyl]-N-isopropylacetamide
  • 2-[2-[[2-(azepan-1-yl)-2-keto-ethyl]thio]benzimidazol-1-yl]-N-isopropyl-acetamide
  • 2-[2-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanylbenzimidazol-1-yl]-N-propan-2-yl-ethanamide
  • ASN 06867293
  • 2-[2-(2-Azepan-1-yl-2-oxo-ethylsulfanyl)-benzoimidazol-1-yl]-N-isopropyl-acetamide
  • MLS000033199
  • SMR000007277

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma 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
Echinococcus multilocularis chromobox protein 1 0.0084 0.0089 0.1966
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0053 0.1158
Schistosoma mansoni ran 0.0026 0.0015 0.0331
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0089 1
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0.0027 0.0027
Echinococcus granulosus chromobox protein 1 0.0084 0.0089 0.1966
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0089 0.1966
Leishmania major importin beta-1 subunit, putative 0.0028 0.0018 1
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0025 0.2789
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.0018 1
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0053 0.1158
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.2607 0.3295 0.5
Onchocerca volvulus 0.0037 0.0029 0.6276
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0042 0.4746
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.7882 1 0.5
Brugia malayi Importin beta-1 subunit 0.0035 0.0027 0.2469
Echinococcus granulosus importin subunit beta 1 0.0035 0.0027 0.0588
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.7882 1 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.7882 1 1
Schistosoma mansoni chromobox protein 0.0084 0.0089 0.1966
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0047 0.5254
Echinococcus multilocularis snurportin 1 0.0372 0.0455 1
Schistosoma mansoni hypothetical protein 0.0372 0.0455 1
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0025 0.2789
Entamoeba histolytica Ran family GTPase 0.0026 0.0015 0.8197
Plasmodium vivax importin-beta 2, putative 0.0035 0.0027 0.0027
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.7882 1 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0027 1
Entamoeba histolytica hypothetical protein 0.0028 0.0018 1
Brugia malayi Heterochromatin protein 1 0.0084 0.0089 0.8254
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.7882 1 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0027 1
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
Schistosoma mansoni ran 0.0026 0.0015 0.0331
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0026 0.0015 0.0331
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0053 0.1158
Echinococcus granulosus snurportin 1 0.0372 0.0455 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0018 0.2056
Echinococcus multilocularis importin subunit beta 1 0.0035 0.0027 0.0588
Plasmodium falciparum importin beta, putative 0.0035 0.0027 0.0027
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.0455 1
Schistosoma mansoni chromobox protein 0.0084 0.0089 0.1966
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0018 0.2056
Loa Loa (eye worm) hypothetical protein 0.0035 0.0027 0.0588
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0053 0.4864
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0053 0.1158
Trichomonas vaginalis ran, putative 0.0026 0.0015 0.1685
Echinococcus granulosus chromobox protein 1 0.0084 0.0089 0.1966
Brugia malayi chromobox protein homolog 3 0.0047 0.0042 0.3917
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0042 0.9031
Echinococcus granulosus GTP binding nuclear protein Ran 0.0026 0.0015 0.0331
Echinococcus multilocularis chromobox protein 1 0.0084 0.0089 0.1966
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.7882 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0053 0.1158
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0026 0.0015 0.1391
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0089 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0047 1
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.7882 1 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0026 0.0015 0.0015
Trichomonas vaginalis importin beta-1, putative 0.0028 0.0018 0.2056
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
Schistosoma mansoni importin beta-1 0.0035 0.0027 0.0588
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
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0053 0.1158
Loa Loa (eye worm) hypothetical protein 0.0037 0.0029 0.0648

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 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
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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