Detailed information for compound 1346385

Basic information

Technical information
  • TDR Targets ID: 1346385
  • Name: 1-(4-bromophenyl)sulfonyl-4-[(4-methoxyphenyl )methyl]-1,4-diazepane
  • MW: 439.367 | Formula: C19H23BrN2O3S
  • H donors: 0 H acceptors: 2 LogP: 3.4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CN1CCCN(CC1)S(=O)(=O)c1ccc(cc1)Br
  • InChi: 1S/C19H23BrN2O3S/c1-25-18-7-3-16(4-8-18)15-21-11-2-12-22(14-13-21)26(23,24)19-9-5-17(20)6-10-19/h3-10H,2,11-15H2,1H3
  • InChiKey: KPXBSOCMUBSBSD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-bromophenyl)sulfonyl-4-(4-methoxybenzyl)-1,4-diazepane
  • EU-0087111

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
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
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.001 0.0002
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0008 1
Echinococcus multilocularis GPI anchor transamidase 0.0935 0.2255 0.9534
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0022 0.0078
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0236 0.0505 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0008 0.0149
Schistosoma mansoni family C13 non-peptidase homologue (C13 family) 0.4031 1 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.4031 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0018 0.0015
Loa Loa (eye worm) hypothetical protein 0.0037 0.0008 0.0004
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0008 0.0149
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0935 0.2255 0.2249
Onchocerca volvulus 0.0037 0.0008 0.0004
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.4031 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0008 0.0004
Loa Loa (eye worm) hypothetical protein 0.0037 0.0008 0.0004
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0066 0.0063
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.001 0.003
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0022 0.0019
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.4031 1 1
Schistosoma mansoni glycosylphosphatidylinositol:protein transamidase (C13 family) 0.0935 0.2255 0.2253
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.001 0.0002
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0008 0.0019
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.001 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.2365 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0144 0.0141
Brugia malayi jmjC domain containing protein 0.0043 0.0022 0.0019
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.001 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0018 0.0015
Entamoeba histolytica GPI-anchor transamidase, putative 0.0935 0.2255 1
Brugia malayi beta-lactamase family protein 0.0037 0.0008 0.0004
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.001 0.0002
Onchocerca volvulus 0.0037 0.0008 0.0004
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.001 0.0028
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0022 0.0019
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.001 0.0011
Echinococcus granulosus geminin 0.0205 0.0427 0.1882
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0008 0.0149
Schistosoma mansoni hypothetical protein 0.0205 0.0427 0.0424
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0008 0.0149
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0935 0.2255 0.2249
Loa Loa (eye worm) hypothetical protein 0.0037 0.0008 0.0004
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0038 0.0146
Loa Loa (eye worm) beta-lactamase 0.0037 0.0008 0.0004
Schistosoma mansoni hypothetical protein 0.3095 0.766 0.7659
Plasmodium falciparum GPI-anchor transamidase, putative 0.0935 0.2255 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0008 0.0149
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0022 0.0019
Loa Loa (eye worm) hypothetical protein 0.006 0.0066 0.0063
Mycobacterium leprae Probable lipase LipE 0.0037 0.0008 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0204 0.0849
Loa Loa (eye worm) hypothetical protein 0.0037 0.0008 0.0004
Schistosoma mansoni inositol monophosphatase 0.0038 0.001 0.0007
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0097 0.0094
Leishmania major GPI-anchor transamidase subunit 8 (GPI8), putative 0.0935 0.2255 1
Loa Loa (eye worm) hypothetical protein 0.0935 0.2255 0.2253
Echinococcus granulosus GPI anchor transamidase 0.0935 0.2255 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.001 0.0011
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.4031 1 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0008 0.0004
Loa Loa (eye worm) hypothetical protein 0.006 0.0066 0.0063
Onchocerca volvulus 0.0037 0.0008 0.0004
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.4031 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0066 0.0063
Loa Loa (eye worm) inositol-1 0.0038 0.001 0.0007
Loa Loa (eye worm) hypothetical protein 0.0041 0.0018 0.0015
Schistosoma mansoni hypothetical protein 0.0205 0.0427 0.0424
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0008 0.0018
Schistosoma mansoni hemoglobinase (C13 family) 0.4031 1 1
Trypanosoma cruzi cysteine peptidase, Clan CD, family C13, putative 0.0935 0.2255 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0008 0.0004
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0237 0.0509 0.0506
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.001 0.0011
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0008 0.0019
Brugia malayi GPI-anchor transamidase 0.0935 0.2255 0.2253
Loa Loa (eye worm) peptidase C13 family protein 0.4031 1 1
Brugia malayi beta-lactamase 0.0037 0.0008 0.0004
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.4031 1 1
Echinococcus multilocularis geminin 0.0205 0.0427 0.1795
Brugia malayi jmjC domain containing protein 0.0115 0.0204 0.02
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0008 0.0004
Giardia lamblia GPI-anchor transamidase, putative 0.0935 0.2255 1
Trypanosoma brucei GPI-anchor transamidase subunit 8 (GPI8) 0.0935 0.2255 1
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0008 0.0149
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.001 0.0011
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0935 0.2255 0.2249
Toxoplasma gondii peptidase c13 family protein 0.0935 0.2255 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0008 0.0149
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.001 0.003
Schistosoma mansoni inositol monophosphatase 0.0038 0.001 0.0007
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0008 0.0149
Brugia malayi follicle stimulating hormone receptor 0.0237 0.0509 0.0506
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0038 0.0153
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0008 0.0149
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.4031 1 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0008 0.0149
Brugia malayi Inositol-1 0.0038 0.001 0.0007
Toxoplasma gondii ABC1 family protein 0.0037 0.0008 0.0019
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0022 0.0082
Plasmodium vivax GPI-anchor transamidase, putative 0.0935 0.2255 1
Schistosoma mansoni hemoglobinase (C13 family) 0.4031 1 1
Onchocerca volvulus Legumain homolog 0.4031 1 1
Brugia malayi beta-lactamase family protein 0.0037 0.0008 0.0004
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0066 0.0063
Loa Loa (eye worm) hypothetical protein 0.0037 0.0008 0.0004
Loa Loa (eye worm) hypothetical protein 0.0037 0.0008 0.0004
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0204 0.089

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3535 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) 17.7828 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) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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