Detailed information for compound 1444526

Basic information

Technical information
  • TDR Targets ID: 1444526
  • Name: 3-(2,1,3-benzoxadiazol-7-ylsulfonylamino)-N-( 5-chloro-2-methoxyphenyl)propanamide
  • MW: 410.832 | Formula: C16H15ClN4O5S
  • H donors: 2 H acceptors: 5 LogP: 1.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)CCNS(=O)(=O)c1cccc2c1non2)Cl
  • InChi: 1S/C16H15ClN4O5S/c1-25-13-6-5-10(17)9-12(13)19-15(22)7-8-18-27(23,24)14-4-2-3-11-16(14)21-26-20-11/h2-6,9,18H,7-8H2,1H3,(H,19,22)
  • InChiKey: BTAXITXWWPFPDJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(2,1,3-benzoxadiazol-7-ylsulfonylamino)-N-(5-chloro-2-methoxy-phenyl)propanamide
  • 3-(benzofurazan-4-ylsulfonylamino)-N-(5-chloro-2-methoxy-phenyl)propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis acetylcholinesterase 0.0132 0.5039 0.5039
Echinococcus granulosus acetylcholinesterase 0.0132 0.5039 0.2186
Loa Loa (eye worm) hypothetical protein 0.0132 0.5039 0.5895
Loa Loa (eye worm) acetylcholinesterase 1 0.0132 0.5039 0.5895
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0132 0.5039 0.1343
Echinococcus multilocularis expressed conserved protein 0.0112 0.3651 0.3651
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.4144 0.0776
Loa Loa (eye worm) hypothetical protein 0.0132 0.5039 0.5895
Brugia malayi Carboxylesterase family protein 0.0132 0.5039 0.2131
Echinococcus multilocularis muscleblind protein 0.018 0.8344 0.8344
Echinococcus granulosus muscleblind protein 0.018 0.8344 0.7392
Echinococcus multilocularis muscleblind protein 1 0.018 0.8344 0.8344
Loa Loa (eye worm) hypothetical protein 0.018 0.8344 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.4144 0.4144
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.7629 0.7629
Echinococcus multilocularis carboxylesterase 5A 0.0132 0.5039 0.5039
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.4144 0.5
Echinococcus granulosus acetylcholinesterase 0.0132 0.5039 0.2186
Brugia malayi Carboxylesterase family protein 0.0132 0.5039 0.2131
Loa Loa (eye worm) carboxylesterase 0.0132 0.5039 0.5895
Loa Loa (eye worm) hypothetical protein 0.018 0.8344 1
Echinococcus multilocularis acetylcholinesterase 0.0132 0.5039 0.5039
Echinococcus multilocularis geminin 0.0205 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.7629 0.6265
Loa Loa (eye worm) hypothetical protein 0.0119 0.4144 0.4783
Echinococcus granulosus carboxylesterase 5A 0.0132 0.5039 0.2186
Brugia malayi Muscleblind-like protein 0.018 0.8344 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.206 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) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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