Detailed information for compound 1461156

Basic information

Technical information
  • TDR Targets ID: 1461156
  • Name: 2-[(4-bromophenyl)sulfonylamino]-N-[3-(2-oxop yrrolidin-1-yl)propyl]benzamide
  • MW: 480.375 | Formula: C20H22BrN3O4S
  • H donors: 2 H acceptors: 4 LogP: 2.88 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)NCCCN1CCCC1=O
  • InChi: 1S/C20H22BrN3O4S/c21-15-8-10-16(11-9-15)29(27,28)23-18-6-2-1-5-17(18)20(26)22-12-4-14-24-13-3-7-19(24)25/h1-2,5-6,8-11,23H,3-4,7,12-14H2,(H,22,26)
  • InChiKey: BWYZAZRIOIGMEW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(4-bromophenyl)sulfonylamino]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide
  • 2-[(4-bromophenyl)sulfonylamino]-N-[3-(2-ketopyrrolidin-1-yl)propyl]benzamide
  • ZINC03215621
  • MLS000536673
  • SMR000155613

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.008 0.3274 0.3274
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.2857 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.1505 0.1322
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.008 0.3274 0.3274
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.2857 0.5
Brugia malayi Bromodomain containing protein 0.0046 0.1179 0.2673
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.008 0.3274 0.3274
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2781 0.2781
Echinococcus granulosus glutamate receptor subunit protein glur 0.0053 0.1593 0.1593
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0053 0.1593 0.1593
Brugia malayi Glutamate receptor 1 precursor 0.0053 0.1593 0.3776
Echinococcus multilocularis glutamate receptor 2 0.0053 0.1593 0.1593
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0053 0.1593 0.1593
Brugia malayi Bromodomain containing protein 0.0091 0.3926 1
Brugia malayi Glutamate receptor 2 precursor 0.0053 0.1593 0.3776
Loa Loa (eye worm) hypothetical protein 0.0049 0.1362 0.0732
Schistosoma mansoni glutamate receptor NMDA 0.008 0.3274 1
Schistosoma mansoni ATP-binding cassette transporter 0.0053 0.1593 0.4865
Loa Loa (eye worm) hypothetical protein 0.0085 0.3606 1
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0136 0.672 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.008 0.3274 0.3274
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.008 0.3274 0.3274
Echinococcus granulosus glutamate NMDA receptor subunit 0.0053 0.1593 0.1593
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.008 0.3274 0.3274
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0136 0.672 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0053 0.1593 0.1593
Schistosoma mansoni glutamate receptor AMPA 0.0053 0.1593 0.4865
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2857 0.8726
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2857 0.8726
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0053 0.1593 0.1593
Schistosoma mansoni glutamate receptor kainate 0.0053 0.1593 0.4865
Loa Loa (eye worm) glutamate receptor 1 0.0053 0.1593 0.1686
Echinococcus multilocularis NMDA receptor 0.0053 0.1593 0.1593
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0136 0.672 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1002 0.1002
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.2857 0.2857
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0053 0.1593 0.1593
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0189 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1002 0.1002
Schistosoma mansoni glutamate receptor AMPA 0.0053 0.1593 0.4865
Echinococcus multilocularis nmda type glutamate receptor 0.0189 1 1
Schistosoma mansoni glutamate receptor kainate 0.0053 0.1593 0.4865
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0136 0.672 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.2857 0.2857
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0053 0.1593 0.1593
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2781 0.2781
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0136 0.672 0.5
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0053 0.1593 0.1593
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.008 0.3274 0.3274
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.008 0.3274 0.3274
Schistosoma mansoni bromodomain containing protein 0.0076 0.3049 0.9312
Chlamydia trachomatis glutamine binding protein 0.0136 0.672 0.5
Schistosoma mansoni hypothetical protein 0.0053 0.1593 0.4865
Schistosoma mansoni glutamate receptor kainate 0.0053 0.1593 0.4865
Loa Loa (eye worm) glutamate receptor 2 0.0053 0.1593 0.1686
Echinococcus multilocularis glutamate receptor 2 0.008 0.3274 0.3274
Schistosoma mansoni glutamate receptor NMDA 0.0053 0.1593 0.4865
Echinococcus granulosus glutamate receptor 2 0.008 0.3274 0.3274

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 10 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) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 18.526 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 89.1251 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

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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