Detailed information for compound 1269723

Basic information

Technical information
  • TDR Targets ID: 1269723
  • Name: N-[(4-chlorophenyl)methyl]-3-[(2-methyl-3-oxo -4H-1,4-benzothiazin-6-yl)sulfonyl]propanamid e
  • MW: 438.948 | Formula: C19H19ClN2O4S2
  • H donors: 2 H acceptors: 4 LogP: 2.42 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)C(S2)C)NCc1ccc(cc1)Cl
  • InChi: 1S/C19H19ClN2O4S2/c1-12-19(24)22-16-10-15(6-7-17(16)27-12)28(25,26)9-8-18(23)21-11-13-2-4-14(20)5-3-13/h2-7,10,12H,8-9,11H2,1H3,(H,21,23)(H,22,24)
  • InChiKey: LIRJVZHYBJVAIF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-chlorobenzyl)-3-[(3-keto-2-methyl-4H-1,4-benzothiazin-6-yl)sulfonyl]propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
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 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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
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 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6138 0.6138
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0034 0 0.5
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0248 0.7716 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0248 0.7716 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0758 0.0982
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0758 0.0758
Entamoeba histolytica hypothetical protein 0.0043 0.0333 0.0432
Schistosoma mansoni immunophilin 0.0214 0.6485 0.8404
Brugia malayi hypothetical protein 0.0043 0.0333 0.0333
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0248 0.7716 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0246 0.0319
Brugia malayi Inositol-1 0.0041 0.0246 0.0246
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0214 0.6485 0.8404
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0333 0.0432
Entamoeba histolytica hypothetical protein 0.0043 0.0333 0.0432
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.0246 0.0319
Schistosoma mansoni immunophilin 0.0248 0.7716 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6138 0.6138
Loa Loa (eye worm) FKBP5 protein 0.0248 0.7716 0.7716
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0246 0.0319
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0248 0.7716 0.7716
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6138 0.6138
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.6535 0.6535
Schistosoma mansoni inositol monophosphatase 0.0041 0.0246 0.0319
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3961 0.3961
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0248 0.7716 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0248 0.7716 0.7716
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0758 0.0982
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Loa Loa (eye worm) inositol-1 0.0041 0.0246 0.0246
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0246 0.0319
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0248 0.7716 1
Leishmania major fk506-binding protein 1-like protein 0.0248 0.7716 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.6535 0.6535
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0758 0.0982
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0041 0.0246 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0248 0.7716 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6138 0.6138
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0333 0.0432
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0037 0.0091 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.0091 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0248 0.7716 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0246 0.0319
Trichomonas vaginalis immunophilin, putative 0.0248 0.7716 0.7716
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0248 0.7716 1
Schistosoma mansoni inositol monophosphatase 0.0041 0.0246 0.0319
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0248 0.7716 1
Trichomonas vaginalis fk506-binding protein, putative 0.0248 0.7716 0.7716
Leishmania major peptidylprolyl isomerase-like protein 0.0248 0.7716 1
Brugia malayi MH2 domain containing protein 0.0144 0.3961 0.3961
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0248 0.7716 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0333 0.0432
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0041 0.0246 0.0319
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6138 0.6138
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0246 0.0246
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6138 0.6138
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3961 0.3961
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0248 0.7716 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0758 0.0982
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0248 0.7716 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0248 0.7716 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0248 0.7716 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0041 0.0246 0.0319
Loa Loa (eye worm) hypothetical protein 0.0214 0.6485 0.6485
Schistosoma mansoni hypothetical protein 0.0043 0.0333 0.0432
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0246 0.0246
Entamoeba histolytica hypothetical protein 0.0043 0.0333 0.0432
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0248 0.7716 0.7716
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Echinococcus multilocularis fk506 binding protein 0.0248 0.7716 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0758 0.0982
Entamoeba histolytica hypothetical protein 0.0043 0.0333 0.0432
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0758 0.0982
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0248 0.7716 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 0.0246 0.0246
Schistosoma mansoni immunophilin 0.0248 0.7716 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0248 0.7716 0.7716
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0248 0.7716 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0248 0.7716 0.7716
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0248 0.7716 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0214 0.6485 0.8404
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.6138 0.6138
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0248 0.7716 1
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.6138 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0758 0.0758
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.0246 0.0319
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0758 0.0982
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.0246 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1853 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) 5.0119 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) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 12.5893 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) 18.3564 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) 26.8545 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6294 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

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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