Detailed information for compound 1420583

Basic information

Technical information
  • TDR Targets ID: 1420583
  • Name: N-butan-2-yl-2-[2-(methylsulfonyl-phenylamino )propanoylamino]benzamide
  • MW: 417.522 | Formula: C21H27N3O4S
  • H donors: 2 H acceptors: 4 LogP: 3.53 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NC(=O)c1ccccc1NC(=O)C(N(S(=O)(=O)C)c1ccccc1)C)C
  • InChi: 1S/C21H27N3O4S/c1-5-15(2)22-21(26)18-13-9-10-14-19(18)23-20(25)16(3)24(29(4,27)28)17-11-7-6-8-12-17/h6-16H,5H2,1-4H3,(H,22,26)(H,23,25)
  • InChiKey: ACWCPTYMYXZGQM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[2-(methylsulfonyl-phenyl-amino)propanoylamino]-N-sec-butyl-benzamide
  • 2-[[2-(methylsulfonyl-phenylamino)-1-oxopropyl]amino]-N-sec-butylbenzamide
  • 2-[2-(mesyl-phenyl-amino)propanoylamino]-N-sec-butyl-benzamide
  • N-butan-2-yl-2-[2-(methylsulfonyl-phenyl-amino)propanoylamino]benzamide
  • MLS000911021
  • MLS000096659
  • N-(sec-butyl)-2-{[N-(methylsulfonyl)-N-phenylalanyl]amino}benzamide
  • SMR000073858

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.054 0.054
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.0971 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0375 0.0918
Schistosoma mansoni smad1 5 8 and 0.005 0.0465 0.0698
Loa Loa (eye worm) MH1 domain-containing protein 0.005 0.0465 0.0389
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.0971 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.054 0.1429
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0375 0.0536
Echinococcus granulosus mothers against decapentaplegic 5 0.005 0.0465 0.1195
Schistosoma mansoni tar DNA-binding protein 0.0253 0.3306 0.5841
Brugia malayi Calcitonin receptor-like protein seb-1 0.061 0.8305 0.8305
Loa Loa (eye worm) hypothetical protein 0.0086 0.0971 0.09
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.003 0.0182 0.0646
Loa Loa (eye worm) hypothetical protein 0.0193 0.2469 0.2409
Brugia malayi MH1 domain containing protein 0.005 0.0465 0.0465
Loa Loa (eye worm) hypothetical protein 0.0417 0.5604 0.5569
Brugia malayi Probable ClpP-like protease 0.0086 0.0971 0.0971
Entamoeba histolytica hypothetical protein 0.0043 0.0375 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0208 0.0398
Echinococcus multilocularis mothers against decapentaplegic 5 0.005 0.0465 0.1195
Entamoeba histolytica hypothetical protein 0.0043 0.0375 0.5
Brugia malayi isocitrate dehydrogenase 0.0031 0.0208 0.0208
Echinococcus granulosus TGF beta signal transducer SmadC 0.005 0.0465 0.1195
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0056 0.0557 0.4744
Echinococcus multilocularis TGF beta signal transducer SmadC 0.005 0.0465 0.1195
Loa Loa (eye worm) nuclear factor I 0.0028 0.0153 0.0075
Loa Loa (eye worm) hypothetical protein 0.0154 0.1928 0.1863
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0193 0.2469 0.7406
Brugia malayi hypothetical protein 0.0043 0.0375 0.0375
Schistosoma mansoni Smad4 0.005 0.0465 0.0698
Entamoeba histolytica hypothetical protein 0.0043 0.0375 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0086 0.0971 0.1615
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0086 0.0971 0.2766
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.0971 1
Schistosoma mansoni tar DNA-binding protein 0.0253 0.3306 0.5841
Schistosoma mansoni hypothetical protein 0.0417 0.5604 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0086 0.0971 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0731 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0086 0.0971 0.5
Brugia malayi Smad1 0.005 0.0465 0.0465
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0086 0.0971 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.054 0.1429
Schistosoma mansoni tar DNA-binding protein 0.0253 0.3306 0.5841
Entamoeba histolytica hypothetical protein 0.0043 0.0375 0.5
Brugia malayi RNA binding protein 0.0253 0.3306 0.3306
Echinococcus multilocularis Smad4 0.005 0.0465 0.1195
Brugia malayi MH1 domain containing protein 0.005 0.0465 0.0465
Loa Loa (eye worm) hypothetical protein 0.0201 0.2585 0.2526
Schistosoma mansoni hypothetical protein 0.0193 0.2469 0.4326
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0086 0.0971 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0031 0.0208 0.0398
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0086 0.0971 0.2766
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0.0208 1
Echinococcus multilocularis tar DNA binding protein 0.0253 0.3306 1
Toxoplasma gondii isocitrate dehydrogenase 0.0031 0.0208 0.0946
Schistosoma mansoni TGF-beta signal transducer Smad2 0.005 0.0465 0.0698
Brugia malayi TAR-binding protein 0.0253 0.3306 0.3306
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.054 0.0835
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0193 0.2469 0.7406
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0056 0.0557 1
Loa Loa (eye worm) MH2 domain-containing protein 0.005 0.0465 0.0389
Brugia malayi latrophilin 2 splice variant baaae 0.0417 0.5604 0.5604
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.054 0.1429
Echinococcus granulosus Smad4 0.005 0.0465 0.1195
Loa Loa (eye worm) latrophilin receptor protein 2 0.0193 0.2469 0.2409
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0375 0.0918
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0208 0.0398
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0193 0.2469 0.7406
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0031 0.0208 0.0398
Loa Loa (eye worm) isocitrate dehydrogenase 0.0031 0.0208 0.013
Brugia malayi MH2 domain containing protein 0.0022 0.0079 0.0079
Echinococcus multilocularis peptidase Clp (S14 family) 0.0056 0.0557 0.148
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.054 0.0465
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.054 0.0835
Echinococcus granulosus GPCR family 2 0.0193 0.2469 0.7406
Brugia malayi hypothetical protein 0.0026 0.0128 0.0128
Brugia malayi Latrophilin receptor protein 2 0.0193 0.2469 0.2469
Toxoplasma gondii isocitrate dehydrogenase 0.0031 0.0208 0.0946
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0208 0.0398
Schistosoma mansoni tar DNA-binding protein 0.0253 0.3306 0.5841
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0031 0.0208 0.0946
Brugia malayi mothers against decapentaplegic homolog 3 0.0022 0.0079 0.0079
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0.0208 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.0971 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0031 0.0208 1
Loa Loa (eye worm) transcription factor SMAD2 0.0731 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0031 0.0208 0.0233
Toxoplasma gondii hypothetical protein 0.003 0.0182 0.0646
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0193 0.2469 0.2469
Echinococcus granulosus tar DNA binding protein 0.0253 0.3306 1
Brugia malayi N-terminal motif family protein 0.0201 0.2585 0.2585
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0201 0.2585 1
Schistosoma mansoni hypothetical protein 0.0193 0.2469 0.4326
Brugia malayi RNA recognition motif domain containing protein 0.0253 0.3306 0.3306
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0031 0.0208 1
Loa Loa (eye worm) Smad1 0.005 0.0465 0.0389
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0253 0.3306 0.3252
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.0971 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.0971 1
Echinococcus multilocularis smad 0.005 0.0465 0.1195
Schistosoma mansoni smad1 5 8 and 0.005 0.0465 0.0698
Loa Loa (eye worm) hypothetical protein 0.061 0.8305 0.8291
Schistosoma mansoni hypothetical protein 0.0043 0.0375 0.0536
Brugia malayi MH2 domain containing protein 0.005 0.0465 0.0465
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0.0208 1
Schistosoma mansoni hypothetical protein 0.0193 0.2469 0.4326
Echinococcus multilocularis isocitrate dehydrogenase 0.0031 0.0208 0.0398
Schistosoma mansoni tar DNA-binding protein 0.0253 0.3306 0.5841
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.061 0.8305 0.8305
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0193 0.2469 0.7406
Echinococcus multilocularis GPCR, family 2 0.0193 0.2469 0.7406
Loa Loa (eye worm) TAR-binding protein 0.0253 0.3306 0.3252
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.003 0.0182 0.0646
Brugia malayi hypothetical protein 0.0154 0.1928 0.1928
Echinococcus granulosus smad 0.005 0.0465 0.1195
Echinococcus granulosus peptidase Clp S14 family 0.0056 0.0557 0.148
Schistosoma mansoni smad1 5 8 and 0.005 0.0465 0.0698
Schistosoma mansoni smad 0.005 0.0465 0.0698
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0056 0.0557 1
Brugia malayi MH1 domain containing protein 0.0028 0.0153 0.0153
Brugia malayi MH1 domain containing protein 0.0028 0.0153 0.0153
Brugia malayi Isocitrate dehydrogenase 0.0031 0.0208 0.0208
Loa Loa (eye worm) hypothetical protein 0.0028 0.0153 0.0075
Schistosoma mansoni hypothetical protein 0.0193 0.2469 0.4326
Onchocerca volvulus 0.0154 0.1928 0.7378
Loa Loa (eye worm) RNA binding protein 0.0253 0.3306 0.3252
Brugia malayi MH2 domain containing protein 0.005 0.0465 0.0465
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0031 0.0208 0.0946
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0086 0.0971 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.054 0.1429
Loa Loa (eye worm) pigment dispersing factor receptor c 0.061 0.8305 0.8291
Loa Loa (eye worm) hypothetical protein 0.0026 0.0128 0.0049
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.054 0.0835

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.92 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) 3.9811 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.