Detailed information for compound 188407

Basic information

Technical information
  • TDR Targets ID: 188407
  • Name: 4-tert-butyl-N-[6-[2-[5-(furan-2-yl)pyrimidin -2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin- 4-yl]benzenesulfonamide
  • MW: 585.673 | Formula: C31H31N5O5S
  • H donors: 1 H acceptors: 6 LogP: 6.03 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(cc1)c1c(OCCOc2ncc(cn2)c2ccco2)ncnc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C
  • InChi: 1S/C31H31N5O5S/c1-21-7-9-22(10-8-21)27-28(36-42(37,38)25-13-11-24(12-14-25)31(2,3)4)34-20-35-29(27)40-16-17-41-30-32-18-23(19-33-30)26-6-5-15-39-26/h5-15,18-20H,16-17H2,1-4H3,(H,34,35,36)
  • InChiKey: ABEGYQBNTPEXRM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-tert-butyl-N-[6-[2-[5-(2-furyl)pyrimidin-2-yl]oxyethoxy]-5-(p-tolyl)pyrimidin-4-yl]benzenesulfonamide
  • 4-tert-butyl-N-[6-[2-[[5-(2-furyl)-2-pyrimidinyl]oxy]ethoxy]-5-(p-tolyl)-4-pyrimidinyl]benzenesulfonamide
  • 4-tert-butyl-N-[6-[2-(5-furan-2-ylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
  • 4-tert-butyl-N-[6-[2-[5-(2-furyl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
  • 4-tert-butyl-N-[6-[2-[[5-(2-furyl)-2-pyrimidinyl]oxy]ethoxy]-5-(4-methylphenyl)-4-pyrimidinyl]benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Endothelin receptor ET-A 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
Trypanosoma brucei pyruvate kinase 1 0.0037 0.0139 0.5317
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0166 0.0278
Schistosoma mansoni hypothetical protein 0.0326 0.3612 0.3612
Echinococcus granulosus pyruvate kinase 0.0037 0.0139 0.0233
Onchocerca volvulus Pyruvate kinase homolog 0.0037 0.0139 0.0269
Schistosoma mansoni jumonji domain containing protein 0.0025 0.0002 0.0002
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0265 0.0283
Brugia malayi hypothetical protein 0.0245 0.2643 0.5117
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0095 0.0844 0.0903
Toxoplasma gondii thioredoxin reductase 0.0047 0.0262 1
Loa Loa (eye worm) CHromoDomain protein family member 0.0027 0.0022 0.0042
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0166 0.0177
Mycobacterium tuberculosis Probable oxidoreductase 0.0119 0.1126 1
Trichomonas vaginalis pyruvate kinase, putative 0.0037 0.0139 0.0427
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0265 0.0512
Onchocerca volvulus Pyruvate kinase homolog 0.0037 0.0139 0.0269
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0262 0.0438
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0114 0.1063 0.1136
Onchocerca volvulus 0.03 0.3307 0.6402
Schistosoma mansoni pyruvate kinase 0.0037 0.0139 0.0139
Toxoplasma gondii PLU-1 family protein 0.0044 0.0224 0.853
Loa Loa (eye worm) pyruvate kinase 0.0037 0.0139 0.0269
Onchocerca volvulus Huntingtin homolog 0.0245 0.2643 0.5117
Trypanosoma brucei trypanothione reductase 0.0047 0.0262 1
Mycobacterium ulcerans glutaminase 0.0296 0.3256 1
Echinococcus multilocularis chromobox protein 2 0.0196 0.2055 0.2196
Plasmodium falciparum pyruvate kinase 0.0037 0.0139 0.4313
Echinococcus multilocularis lysine specific demethylase 5A 0.0077 0.0626 0.0669
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0326 0.3612 0.386
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0265 0.0512
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0265 0.0443
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0265 0.0265
Brugia malayi CHD4 protein 0.0027 0.0022 0.0042
Brugia malayi hypothetical protein 0.0039 0.0166 0.0321
Loa Loa (eye worm) MBCTL1 0.0095 0.0844 0.1635
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0025 0.0002 0.0003
Plasmodium vivax glutathione reductase, putative 0.0047 0.0262 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0119 0.1126 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0262 0.1241
Entamoeba histolytica hypothetical protein 0.0039 0.0166 1
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0027 0.0022 0.0036
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0262 1
Schistosoma mansoni pyruvate kinase 0.0037 0.0139 0.0139
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0032 0.0085 0.3151
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0436 0.0436
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0436 0.0436
Loa Loa (eye worm) pyruvate kinase-PB 0.0026 0.0006 0.0011
Schistosoma mansoni myelin transcription factor 1 myt1 0.0095 0.0844 0.0844
Onchocerca volvulus Huntingtin homolog 0.0245 0.2643 0.5117
Entamoeba histolytica hypothetical protein 0.0039 0.0166 1
Loa Loa (eye worm) pyruvate kinase 0.0037 0.0139 0.0269
Loa Loa (eye worm) glutaminase 2 0.0296 0.3256 0.6304
Trypanosoma cruzi pyruvate kinase 2, putative 0.0037 0.0139 0.5317
Echinococcus granulosus histone acetyltransferase MYST2 0.0095 0.0844 0.1413
Loa Loa (eye worm) hypothetical protein 0.0026 0.0006 0.0011
Echinococcus multilocularis histone acetyltransferase MYST2 0.0095 0.0844 0.0903
Echinococcus granulosus SAM and MBT domain containing protein 0.0383 0.43 0.7194
Echinococcus granulosus histone acetyltransferase myst3 0.0041 0.0186 0.031
Schistosoma mansoni phd finger protein 0.0041 0.0186 0.0186
Brugia malayi glutaminase DH11.1 0.0296 0.3256 0.6304
Mycobacterium tuberculosis Probable dehydrogenase 0.0107 0.0983 0.8548
Loa Loa (eye worm) hypothetical protein 0.0095 0.0844 0.1635
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0436 0.0436
Entamoeba histolytica hypothetical protein 0.0039 0.0166 1
Echinococcus multilocularis pyruvate kinase 0.0029 0.0046 0.0049
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0262 0.0507
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0025 0.0002 0.0004
Echinococcus granulosus chromobox protein 2 0.0196 0.2055 0.3438
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0027 0.0022 0.0022
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0114 0.1063 0.1778
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0436 0.0436
Brugia malayi jmjC domain containing protein 0.0025 0.0002 0.0005
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0262 0.028
Brugia malayi glutathione reductase 0.0047 0.0262 0.0507
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0166 0.0166
Trichomonas vaginalis glutaminase, putative 0.0296 0.3256 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0107 0.0983 0.8548
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0436 0.0844
Schistosoma mansoni sex comb on midleg homolog 0.0264 0.2876 0.2876
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0107 0.0983 0.8548
Loa Loa (eye worm) TAR-binding protein 0.0061 0.0436 0.0844
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0107 0.0983 0.8548
Brugia malayi mbt repeat family protein 0.0275 0.3005 0.5818
Echinococcus granulosus polycomb protein SCMH1 0.0264 0.2876 0.4811
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0027 0.0022 0.0023
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0436 0.0436
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0119 0.1126 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0804 0.9356 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0093 0.0811 0.0811
Plasmodium vivax JmjC domain containing protein 0.0029 0.0046 0.1766
Brugia malayi mbt repeat family protein 0.0455 0.5165 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0139 0.0269
Toxoplasma gondii pyruvate kinase PyK1 0.0037 0.0139 0.5237
Echinococcus granulosus lysine specific demethylase 5A 0.0093 0.0811 0.1357
Echinococcus granulosus tar DNA binding protein 0.0061 0.0436 0.073
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.0436 0.0844
Brugia malayi RNA binding protein 0.0061 0.0436 0.0844
Chlamydia trachomatis pyruvate kinase 0.0037 0.0139 0.5
Trypanosoma cruzi pyruvate kinase 2, putative 0.0037 0.0139 0.5317
Trypanosoma brucei pyruvate kinase 1, putative 0.0037 0.0139 0.5317
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0265 0.0265
Brugia malayi TAR-binding protein 0.0061 0.0436 0.0844
Loa Loa (eye worm) jmjC domain-containing protein 0.0136 0.1337 0.2588
Trichomonas vaginalis pyruvate kinase, putative 0.0037 0.0139 0.0427
Schistosoma mansoni hypothetical protein 0.0039 0.0166 0.0166
Brugia malayi Thioredoxin reductase 0.0047 0.0262 0.0507
Brugia malayi Pyruvate kinase, muscle isozyme 0.0037 0.0139 0.0269
Loa Loa (eye worm) hypothetical protein 0.0245 0.2643 0.5117
Onchocerca volvulus Pyruvate kinase homolog 0.0037 0.0139 0.0269
Loa Loa (eye worm) glutathione reductase 0.0047 0.0262 0.0507
Plasmodium falciparum thioredoxin reductase 0.0047 0.0262 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0107 0.0983 0.8548
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0436 0.0466
Echinococcus multilocularis histone acetyltransferase myst3 0.0041 0.0186 0.0198
Leishmania major trypanothione reductase 0.0047 0.0262 1
Mycobacterium tuberculosis Probable reductase 0.0107 0.0983 0.8548
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0455 0.5165 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0119 0.1126 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0107 0.0983 0.8548
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0265 0.0265
Brugia malayi jmjC domain containing protein 0.0136 0.1337 0.2588
Echinococcus multilocularis polycomb protein SCMH1 0.0264 0.2876 0.3074
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0523 0.5978 0.6389
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0265 0.0283
Schistosoma mansoni chromobox protein 0.0196 0.2055 0.2055
Schistosoma mansoni jumonji/arid domain-containing protein 0.0093 0.0811 0.0811
Echinococcus multilocularis pyruvate kinase 0.0037 0.0139 0.0149
Loa Loa (eye worm) hypothetical protein 0.0455 0.5165 1
Loa Loa (eye worm) RNA binding protein 0.0061 0.0436 0.0844
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0523 0.5978 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0383 0.43 0.43
Loa Loa (eye worm) glutaminase 0.0296 0.3256 0.6304
Echinococcus multilocularis SAM and MBT domain containing protein 0.0383 0.43 0.4596
Entamoeba histolytica hypothetical protein 0.0039 0.0166 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.0037 0.0139 0.0269
Loa Loa (eye worm) pyruvate kinase 0.0037 0.0139 0.0269
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0262 1
Schistosoma mansoni sex comb on midleg homolog 0.0264 0.2876 0.2876
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0095 0.0844 0.1635
Giardia lamblia Pyruvate kinase 0.0037 0.0139 1
Echinococcus multilocularis pyruvate kinase 0.0037 0.0139 0.0149
Echinococcus granulosus pyruvate kinase 0.0037 0.0139 0.0233
Plasmodium falciparum glutathione reductase 0.0047 0.0262 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0095 0.0844 0.1413
Loa Loa (eye worm) mbt repeat family protein 0.0275 0.3005 0.5818
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0265 0.0443
Schistosoma mansoni glutaminase 0.0296 0.3256 0.3256
Loa Loa (eye worm) hypothetical protein 0.0245 0.2643 0.5117
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0326 0.3612 0.6042
Plasmodium vivax pyruvate kinase, putative 0.0037 0.0139 0.5317

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 0.001 nM In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells ChEMBL. 11585441
IC50 (binding) < 0.001 nM In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells ChEMBL. 11585441

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.

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