Detailed information for compound 432315

Basic information

Technical information
  • TDR Targets ID: 432315
  • Name: 1-tert-butyl-3-[2-(2-methoxy-4-methylphenoxy) -5-nitrophenyl]sulfonylurea
  • MW: 437.467 | Formula: C19H23N3O7S
  • H donors: 2 H acceptors: 5 LogP: 3.17 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(C)ccc1Oc1ccc(cc1S(=O)(=O)NC(=O)NC(C)(C)C)[N+](=O)[O-]
  • InChi: 1S/C19H23N3O7S/c1-12-6-8-14(16(10-12)28-5)29-15-9-7-13(22(24)25)11-17(15)30(26,27)21-18(23)20-19(2,3)4/h6-11H,1-5H3,(H2,20,21,23)
  • InChiKey: NIWAIQPZDQLJNJ-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-tert-butyl-3-[2-(2-methoxy-4-methyl-phenoxy)-5-nitro-phenyl]sulfonyl-urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thromboxane A2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0034 0.1055 0.2017
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.1055 0.2017
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0129 1 1
Brugia malayi Aldehyde dehydrogenase protein 4 0.0031 0.077 0.1148
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0034 0.1055 0.2017
Trypanosoma brucei DNA polymerase kappa, putative 0.0078 0.5221 0.4822
Entamoeba histolytica aldehyde dehydrogenase 1, putative 0.0031 0.077 0.2774
Echinococcus multilocularis cathepsin L cysteine protease 0.0034 0.1055 0.0572
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.1055 0.2017
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0129 1 1
Giardia lamblia DINP protein human, muc B family 0.0059 0.3376 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.1055 0.2017
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.3376 0.2824
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0034 0.1055 0.2017
Brugia malayi Cathepsin L-like precursor 0.0034 0.1055 0.1576
Schistosoma mansoni DNA polymerase eta 0.0077 0.5118 0.5564
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.1127 0.2198
Brugia malayi polk-prov protein 0.0042 0.1844 0.2758
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2092 0.1772
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.1055 0.2017
Trypanosoma brucei DNA polymerase kappa, putative 0.0078 0.5221 0.4822
Loa Loa (eye worm) ctsf protein 0.0034 0.1055 0.2057
Schistosoma mansoni hypothetical protein 0.0029 0.0561 0.0608
Mycobacterium ulcerans DNA polymerase IV 0.0078 0.5221 0.5282
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0034 0.1055 0.2017
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0129 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0121 0.9196 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0129 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0078 0.5221 0.5282
Plasmodium vivax vivapain-2 0.0034 0.1055 1
Onchocerca volvulus Cathepsin L homolog 0.0034 0.1055 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0034 0.1055 0.0572
Onchocerca volvulus 0.0034 0.1055 1
Trypanosoma cruzi major cysteine proteinase, putative 0.0102 0.7404 0.7188
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2092 0.2272
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2092 0.2272
Schistosoma mansoni jumonji domain containing protein 0.0075 0.487 0.5294
Trypanosoma cruzi DNA polymerase eta, putative 0.0077 0.5118 0.4711
Loa Loa (eye worm) fibroinase 0.0034 0.1055 0.2057
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.1055 0.2017
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.1844 0.1164
Onchocerca volvulus Cathepsin L homolog 0.0034 0.1055 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0041 0.1741 0.1894
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.668 0.7264
Loa Loa (eye worm) hypothetical protein 0.0029 0.0561 0.1092
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0561 0.061
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0034 0.1055 0.2017
Brugia malayi Cathepsin L-like precursor 0.0034 0.1055 0.1576
Leishmania major cathepsin L-like protease 0.0129 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0118 0.8948 0.886
Echinococcus granulosus peregrin 0.0029 0.0561 0.0608
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0052 0.2768 0.5406
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.1055 0.2017
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.1127 0.1223
Mycobacterium ulcerans aldehyde dehydrogenase 0.0121 0.9196 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0561 0.061
Toxoplasma gondii aldehyde dehydrogenase 0.0121 0.9196 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.1055 0.2017
Echinococcus granulosus dna polymerase eta 0.0077 0.5118 0.5564
Trichomonas vaginalis DNA polymerase eta, putative 0.0078 0.5221 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0034 0.1055 0.1145
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0561 0.0608
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0052 0.2768 0.3008
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2092 0.2272
Trypanosoma cruzi cruzipain precursor, putative 0.0129 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0031 0.077 0.0834
Brugia malayi Cathepsin L-like precursor 0.0034 0.1055 0.1576
Trypanosoma cruzi cysteine peptidase, putative 0.0129 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.1055 0.2017
Echinococcus granulosus cathepsin l cysteine peptidase 0.0034 0.1055 0.1145
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0034 0.1055 0.2057
Echinococcus multilocularis cathepsin L cysteine protease 0.0034 0.1055 0.0572
Echinococcus granulosus aldehyde dehydrogenase family 3 member B1 0.0031 0.077 0.0834
Trypanosoma brucei DNA polymerase IV, putative 0.0078 0.5221 0.4822
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.1127 0.0655
Trypanosoma cruzi DNA polymerase kappa, putative 0.0078 0.5221 0.4822
Schistosoma mansoni aldehyde dehydrogenase 0.0121 0.9196 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0034 0.1055 0.2057
Onchocerca volvulus 0.0034 0.1055 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0129 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0121 0.9196 1
Brugia malayi Bromodomain containing protein 0.0029 0.0561 0.0837
Trypanosoma cruzi DNA polymerase kappa, putative 0.0078 0.5221 0.4822
Echinococcus multilocularis aldehyde dehydrogenase family 3 member B1 0.0031 0.077 0.0241
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.1055 0.2017
Loa Loa (eye worm) hypothetical protein 0.0034 0.1055 0.2057
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.668 0.7087
Brugia malayi jmjC domain containing protein 0.0035 0.1127 0.1684
Onchocerca volvulus 0.0034 0.1055 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0034 0.1055 1
Onchocerca volvulus 0.0034 0.1055 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0034 0.1055 0.2017
Onchocerca volvulus Alhambra homolog 0.0029 0.0561 0.5308
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.1055 0.2017
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0052 0.2768 0.3008
Loa Loa (eye worm) hypothetical protein 0.0077 0.5118 1
Trypanosoma brucei unspecified product 0.0072 0.4612 0.4163
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0034 0.1055 1
Echinococcus multilocularis cysteine protease 0.0034 0.1055 0.0572
Schistosoma mansoni cathepsin F (C01 family) 0.0034 0.1055 0.1145
Loa Loa (eye worm) aldehyde dehydrogenase 4 0.0031 0.077 0.1499
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0121 0.9196 1
Echinococcus multilocularis Fatty aldehyde dehydrogenase 0.0031 0.077 0.0241
Echinococcus multilocularis jumonji domain containing protein 0.004 0.1615 0.122
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.2092 0.4084
Entamoeba histolytica deoxycytidyl transferase, putative 0.0052 0.2768 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0034 0.1055 0.2017
Echinococcus granulosus dna polymerase kappa 0.0078 0.5221 0.5676
Onchocerca volvulus Cathepsin F homolog 0.0034 0.1055 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0034 0.1055 1
Plasmodium vivax vivapain-2 0.0034 0.1055 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0129 1 1
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0561 0.1092
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.1127 0.1223
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2092 0.2272
Echinococcus multilocularis cysteine protease 0.0034 0.1055 0.0572
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0121 0.9196 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0129 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0052 0.2768 0.2555
Mycobacterium leprae PROBABLE ALDEHYDE DEHYDROGENASE (NAD+) DEPENDENT 0.0031 0.077 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.3425 0.6691
Leishmania major DNA polymerase eta, putative 0.0077 0.5118 0.4542
Trypanosoma cruzi DNA polymerase kappa, putative 0.0078 0.5221 0.4822
Mycobacterium ulcerans aldehyde dehydrogenase 0.0121 0.9196 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0121 0.9196 0.9101
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.1055 0.2017
Trypanosoma brucei DNA polymerase kappa, putative 0.0078 0.5221 0.4822
Loa Loa (eye worm) cysteine protease 0.0034 0.1055 0.2057
Trypanosoma cruzi DNA polymerase kappa, putative 0.0078 0.5221 0.4822
Brugia malayi Cathepsin L-like precursor 0.0034 0.1055 0.1576
Schistosoma mansoni cathepsin F (C01 family) 0.0034 0.1055 0.1145
Onchocerca volvulus Aldehyde dehydrogenase homolog 0.0031 0.077 0.7287
Echinococcus granulosus jumonji domain containing protein 0.004 0.1615 0.1753
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0129 1 1
Entamoeba histolytica cysteine protease, putative 0.0034 0.1055 0.3806
Echinococcus granulosus Fatty aldehyde dehydrogenase 0.0031 0.077 0.0834
Leishmania major DNA polymerase kappa, putative 0.0059 0.3376 0.2595
Toxoplasma gondii cathepsin CPL 0.0034 0.1055 0.1147
Trypanosoma brucei DNA polymerase IV, putative 0.0078 0.5221 0.4822
Loa Loa (eye worm) hypothetical protein 0.0049 0.2483 0.4849
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.1857 0.1178
Trypanosoma cruzi cysteine peptidase, putative 0.0129 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0034 0.1055 0.2017
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0129 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0121 0.9196 1
Echinococcus multilocularis dna polymerase eta 0.0077 0.5118 0.5277
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0034 0.1055 0.2017
Trypanosoma cruzi cysteine peptidase, putative 0.0034 0.1055 0.0309
Trypanosoma brucei DNA polymerase kappa, putative 0.0078 0.5221 0.4822
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.1857 0.1178
Brugia malayi ImpB/MucB/SamB family protein 0.0077 0.5118 0.766
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0129 1 1
Echinococcus multilocularis dna polymerase kappa 0.0078 0.5221 0.5396
Loa Loa (eye worm) hypothetical protein 0.0042 0.1844 0.3601
Brugia malayi ImpB/MucB/SamB family protein 0.0052 0.2768 0.4141
Trypanosoma brucei DNA polymerase kappa, putative 0.0078 0.5221 0.4822
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0034 0.1055 0.0572
Entamoeba histolytica cysteine proteinase, putative 0.0034 0.1055 0.3806
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.1055 0.2017
Trypanosoma brucei DNA polymerase eta, putative 0.0077 0.5118 0.4711
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0078 0.5221 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0561 0.0608
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2092 0.1772
Trypanosoma brucei unspecified product 0.0036 0.1248 0.0518
Brugia malayi Cathepsin L-like precursor 0.0034 0.1055 0.1576
Trypanosoma brucei unspecified product 0.0036 0.1248 0.0518
Mycobacterium tuberculosis Conserved hypothetical protein 0.0052 0.2768 0.2371
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.1055 0.2017
Echinococcus granulosus cathepsin l1 0.0034 0.1055 0.1145
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.1127 0.1223
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0034 0.1055 0.2017
Onchocerca volvulus 0.0034 0.1055 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0034 0.1055 0.2017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2092 0.2272
Trypanosoma brucei DNA polymerase IV, putative 0.0072 0.4612 0.4163
Onchocerca volvulus 0.0034 0.1055 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.1055 0.2017
Trypanosoma brucei DNA polymerase kappa, putative 0.0078 0.5221 0.4822
Brugia malayi jmjC domain containing protein 0.0094 0.668 1
Onchocerca volvulus 0.0034 0.1055 1
Brugia malayi Cathepsin L-like precursor 0.0034 0.1055 0.1576
Brugia malayi Papain family cysteine protease containing protein 0.0034 0.1055 0.1576
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0129 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.1844 0.1164
Brugia malayi PHD-finger family protein 0.0029 0.0561 0.0837
Entamoeba histolytica cysteine proteinase, putative 0.0034 0.1055 0.3806
Trichomonas vaginalis succinate semialdehyde dehydrogenase, putative 0.0031 0.077 0.147
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0059 0.3376 0.2595
Trypanosoma brucei DNA polymerase kappa, putative 0.0078 0.5221 0.4822
Leishmania major DNA polymerase eta, putative 0.0041 0.1741 0.0767
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0059 0.3376 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0078 0.5221 0.4822
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.2092 0.3128
Schistosoma mansoni terminal deoxycytidyl transferase 0.0052 0.2768 0.3008
Trypanosoma cruzi DNA polymerase eta, putative 0.0041 0.1741 0.1053
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.1857 0.1178
Trypanosoma brucei DNA polymerase kappa, putative 0.0078 0.5221 0.4822
Leishmania major cathepsin L-like protease 0.0129 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0129 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 52 nM Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization ChEMBL. 17630727
IC50 (functional) = 52 nM Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization ChEMBL. 17630727
IC50 (functional) = 528 nM Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization ChEMBL. 17630727
IC50 (functional) = 528 nM Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization ChEMBL. 17630727
Ratio IC50 (functional) = 10.2 Ratio of IC50 for thromboxane A2 receptor isoform alpha to IC50 for thromboxane A2 receptor isoform beta ChEMBL. 17630727
Ratio IC50 (functional) = 10.2 Ratio of IC50 for thromboxane A2 receptor isoform alpha to IC50 for thromboxane A2 receptor isoform beta ChEMBL. 17630727

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

1 literature reference was collected for this gene.

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