Detailed information for compound 1001965

Basic information

Technical information
  • TDR Targets ID: 1001965
  • Name: (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3 -[1-[[2-(trifluoromethyl)phenyl]methyl]indol- 3-yl]propanoic acid
  • MW: 570.579 | Formula: C29H25F3N2O5S
  • H donors: 2 H acceptors: 4 LogP: 5.63 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC#CCOc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)O)Cc1cn(c2c1cccc2)Cc1ccccc1C(F)(F)F
  • InChi: 1S/C29H25F3N2O5S/c1-2-3-16-39-22-12-14-23(15-13-22)40(37,38)33-26(28(35)36)17-21-19-34(27-11-7-5-9-24(21)27)18-20-8-4-6-10-25(20)29(30,31)32/h4-15,19,26,33H,16-18H2,1H3,(H,35,36)/t26-/m1/s1
  • InChiKey: RRKZNYBQSAZYLW-AREMUKBSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[[2-(trifluoromethyl)phenyl]methyl]-3-indolyl]propanoic acid
  • (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[2-(trifluoromethyl)benzyl]indol-3-yl]propionic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus multilocularis smad 0.0018 0.0033 0.0069
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0131 0.3933 0.3933
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0567 0.0567
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.112 0.112
Echinococcus granulosus smad 0.0018 0.0033 0.0069
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0253 0.0253
Mycobacterium ulcerans glutaminase 0.0306 1 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0048 0.0048
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0567 0.1199
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0065 0.1642 0.3476
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.1244 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.112 0.112
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1274 0.1274
Brugia malayi MH2 domain containing protein 0.0018 0.0033 0.0033
Brugia malayi hypothetical protein 0.0053 0.1244 0.1244
Echinococcus multilocularis mothers against decapentaplegic 5 0.0018 0.0033 0.0069
Loa Loa (eye worm) MH1 domain-containing protein 0.0018 0.0033 0.0033
Echinococcus granulosus muscleblind protein 0.0154 0.4725 1
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3933 0.3933
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0524 0.1109
Toxoplasma gondii LsmAD domain-containing protein 0.0053 0.1244 0.2001
Schistosoma mansoni smad1 5 8 and 0.0018 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0037 0.0684 0.0684
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3933 0.3933
Loa Loa (eye worm) hypothetical protein 0.0052 0.1204 0.1204
Schistosoma mansoni Smad4 0.0018 0.0033 0.0033
Trypanosoma brucei PAB1-binding protein , putative 0.0053 0.1244 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0131 0.3933 0.3933
Echinococcus multilocularis zinc finger protein 0.0021 0.0142 0.0301
Loa Loa (eye worm) hypothetical protein 0.0154 0.4725 0.4725
Loa Loa (eye worm) transcription factor SMAD2 0.0264 0.8547 0.8547
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.0754 0.1595
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.0754 0.1595
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0052 0.1204 0.1204
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0684 0.0684
Brugia malayi RNA binding protein 0.0131 0.3933 0.3933
Loa Loa (eye worm) glutaminase 0.0306 1 1
Echinococcus granulosus methyl CpG binding domain protein 2 0.0018 0.0048 0.0101
Schistosoma mansoni aldehyde dehydrogenase 0.0131 0.3951 0.3951
Brugia malayi Pre-SET motif family protein 0.0033 0.0567 0.0567
Brugia malayi Bromodomain containing protein 0.0041 0.0842 0.0842
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0131 0.3951 0.8361
Schistosoma mansoni smad1 5 8 and 0.0018 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0041 0.0845 0.0845
Schistosoma mansoni hypothetical protein 0.0037 0.0684 0.0684
Schistosoma mansoni aldehyde dehydrogenase 0.0131 0.3951 0.3951
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.112 0.2371
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0052 0.1204 0.2549
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.112 0.112
Loa Loa (eye worm) hypothetical protein 0.0053 0.1244 0.1244
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0131 0.3951 0.8361
Schistosoma mansoni zinc finger protein 0.0021 0.0142 0.0142
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0233 0.7473 0.7473
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.112 0.2371
Echinococcus granulosus mothers against decapentaplegic 5 0.0018 0.0033 0.0069
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3933 0.3933
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0018 0.0033 0.0033
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1274 0.1274
Echinococcus multilocularis muscleblind protein 1 0.0154 0.4725 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1005 0.1005
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.112 0.2371
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.1244 0.5
Brugia malayi Pre-SET motif family protein 0.0233 0.7473 0.7473
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.1244 0.5
Brugia malayi hypothetical protein 0.0034 0.0594 0.0594
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0567 0.0567
Echinococcus granulosus histone lysine methyltransferase setb 0.0052 0.1204 0.2549
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0018 0.0033 0.0069
Toxoplasma gondii aldehyde dehydrogenase 0.0131 0.3951 1
Loa Loa (eye worm) RNA binding protein 0.0131 0.3933 0.3933
Echinococcus multilocularis tar DNA binding protein 0.0131 0.3933 0.8322
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3933 0.3933
Echinococcus multilocularis muscleblind protein 0.0154 0.4725 1
Loa Loa (eye worm) Smad1 0.0018 0.0033 0.0033
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0065 0.1642 0.3476
Brugia malayi Smad1 0.0018 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0154 0.4725 0.4725
Brugia malayi PHD-finger family protein 0.0027 0.0342 0.0342
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0131 0.3951 1
Plasmodium vivax ataxin-2 like protein, putative 0.0053 0.1244 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0253 0.0536
Loa Loa (eye worm) MH2 domain-containing protein 0.0264 0.8547 0.8547
Schistosoma mansoni bromodomain containing protein 0.0068 0.1776 0.1776
Trichomonas vaginalis glutaminase, putative 0.0306 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0933 0.0933
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.112 0.112
Brugia malayi MH2 domain containing protein 0.0018 0.0033 0.0033
Schistosoma mansoni smad 0.0018 0.0033 0.0033
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0024 0.0233 0.0492
Brugia malayi TAR-binding protein 0.0131 0.3933 0.3933
Schistosoma mansoni tar DNA-binding protein 0.0131 0.3933 0.3933
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.112 0.112
Echinococcus multilocularis Smad4 0.0018 0.0033 0.0069
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0018 0.0048 0.0101
Echinococcus granulosus tar DNA binding protein 0.0131 0.3933 0.8322
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0131 0.3951 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0048 0.0048
Brugia malayi glutaminase DH11.1 0.0306 1 1
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0071 0.0071
Onchocerca volvulus 0.0265 0.8587 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0018 0.0033 0.0033
Brugia malayi MH1 domain containing protein 0.0018 0.0033 0.0033
Schistosoma mansoni glutaminase 0.0306 1 1
Schistosoma mansoni hypothetical protein 0.0024 0.0233 0.0233
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.1244 0.5
Echinococcus granulosus zinc finger protein 0.0021 0.0142 0.0301
Echinococcus granulosus TGF beta signal transducer SmadC 0.0018 0.0033 0.0069
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.112 0.2371
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0024 0.0233 0.0492
Brugia malayi Bromodomain containing protein 0.0081 0.2214 0.2214
Echinococcus granulosus Smad4 0.0018 0.0033 0.0069
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0253 0.0536
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1274 0.1274
Brugia malayi Muscleblind-like protein 0.0154 0.4725 0.4725
Brugia malayi MH2 domain containing protein 0.0264 0.8547 0.8547
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0182 0.0182
Schistosoma mansoni smad1 5 8 and 0.0018 0.0033 0.0033
Loa Loa (eye worm) TAR-binding protein 0.0131 0.3933 0.3933
Schistosoma mansoni hypothetical protein 0.0022 0.0182 0.0182
Brugia malayi MH1 domain containing protein 0.0018 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0076 0.2054 0.2054
Loa Loa (eye worm) hypothetical protein 0.0054 0.1274 0.1274
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0052 0.1204 0.1204

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 2.4 % Inhibition of TACE at 1 uM by FRET assay ChEMBL. 19410464

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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