Detailed information for compound 25653

Basic information

Technical information
  • TDR Targets ID: 25653
  • Name: (E)-6-[3-[[N-(benzenesulfonyl)-N'-tert-butylc arbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex- 5-enoic acid
  • MW: 520.643 | Formula: C28H32N4O4S
  • H donors: 3 H acceptors: 5 LogP: 5.25 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCC/C=C(/c1cccnc1)\c1cccc(c1)N/C(=N\C(C)(C)C)/NS(=O)(=O)c1ccccc1
  • InChi: 1S/C28H32N4O4S/c1-28(2,3)31-27(32-37(35,36)24-14-5-4-6-15-24)30-23-13-9-11-21(19-23)25(16-7-8-17-26(33)34)22-12-10-18-29-20-22/h4-6,9-16,18-20H,7-8,17H2,1-3H3,(H,33,34)(H2,30,31,32)/b25-16+
  • InChiKey: QTOGSJCFEGPTJN-PCLIKHOPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-6-[3-[[N-(benzenesulfonyl)-N'-tert-butyl-carbamimidoyl]amino]phenyl]-6-(3-pyridyl)hex-5-enoic acid
  • (E)-6-[3-[[benzenesulfonamido(tert-butylimino)methyl]amino]phenyl]-6-(3-pyridyl)-5-hexenoic acid
  • (E)-6-[3-[[N'-tert-butyl-N-(phenylsulfonyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-yl-hex-5-enoic acid
  • (E)-6-[3-[(N-besyl-N'-tert-butyl-amidino)amino]phenyl]-6-(3-pyridyl)hex-5-enoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thromboxane A synthase 1 (platelet) Starlite/ChEMBL References
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
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei cytochrome P450, putative thromboxane A synthase 1 (platelet) 534 aa 498 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0065 0.0237 0.0237
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0384 0.3935 0.3788
Echinococcus multilocularis thioredoxin glutathione reductase 0.0126 0.0946 0.0946
Echinococcus multilocularis serotonin transporter 0.0384 0.3935 0.3935
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0065 0.0237 0.0237
Toxoplasma gondii thioredoxin reductase 0.0126 0.0946 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0384 0.3935 0.3788
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0065 0.0237 0.0237
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0065 0.0237 0.0237
Trypanosoma brucei trypanothione reductase 0.0126 0.0946 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0105 0.0704 0.0704
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0065 0.0237 0.0237
Plasmodium falciparum thioredoxin reductase 0.0126 0.0946 1
Trypanosoma cruzi trypanothione reductase, putative 0.0126 0.0946 0.5
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0065 0.0237 0.0237
Loa Loa (eye worm) thioredoxin reductase 0.0126 0.0946 0.0726
Schistosoma mansoni sodium/chloride dependent transporter 0.0384 0.3935 0.3935
Echinococcus granulosus bifunctional protein NCOAT 0.0907 1 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0065 0.0237 0.0237
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0065 0.0237 0.0237
Onchocerca volvulus 0.0384 0.3935 1
Loa Loa (eye worm) hypothetical protein 0.0384 0.3935 0.3788
Echinococcus multilocularis sodium and chloride dependent glycine 0.0065 0.0237 0.0237
Loa Loa (eye worm) norepinephrine transporter 0.0384 0.3935 0.3788
Echinococcus granulosus nmda type glutamate receptor 0.0105 0.0704 0.0704
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0065 0.0237 0.0237
Plasmodium vivax thioredoxin reductase, putative 0.0126 0.0946 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0065 0.0237 0.0237
Echinococcus granulosus thioredoxin glutathione reductase 0.0126 0.0946 0.0946
Loa Loa (eye worm) serotonin transporter b 0.0384 0.3935 0.3788
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0907 1 1
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0076 0.036 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0065 0.0237 0.0237
Echinococcus granulosus sodium and chloride dependent glycine 0.0065 0.0237 0.0237
Echinococcus multilocularis bifunctional protein NCOAT 0.0907 1 1
Brugia malayi Thioredoxin reductase 0.0126 0.0946 0.0726
Plasmodium vivax glutathione reductase, putative 0.0126 0.0946 1
Echinococcus granulosus serotonin transporter 0.0384 0.3935 0.3935
Schistosoma mansoni sodium/chloride dependent transporter 0.0065 0.0237 0.0237
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0065 0.0237 0.0237
Schistosoma mansoni Hyaluronidase 0.0907 1 1
Echinococcus multilocularis nmda type glutamate receptor 0.0105 0.0704 0.0704
Schistosoma mansoni sodium-dependent amino acid transporter 0.0065 0.0237 0.0237
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.2116 1
Loa Loa (eye worm) hypothetical protein 0.0384 0.3935 0.3788
Brugia malayi glutathione reductase 0.0126 0.0946 0.0726
Loa Loa (eye worm) hyaluronidase 0.0907 1 1
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0065 0.0237 0.0237
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0065 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0385 0.395 0.3803
Leishmania major trypanothione reductase 0.0126 0.0946 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0126 0.0946 0.3333
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0065 0.0237 0.0237
Treponema pallidum sodium- and chloride- dependent transporter 0.0384 0.3935 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0065 0.0237 0.0237
Loa Loa (eye worm) glutathione reductase 0.0126 0.0946 0.0726
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0384 0.3935 0.3935
Loa Loa (eye worm) hypothetical protein 0.0384 0.3935 0.3788
Plasmodium falciparum glutathione reductase 0.0126 0.0946 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0065 0.0237 0.0237
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0076 0.036 1
Chlamydia trachomatis glutamine binding protein 0.0076 0.036 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0065 0.0237 0.0237

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 3.3 uM In vitro activity expressed as EC50 for inhibition of collagen induced platelet aggregation. ChEMBL. 10197967
EC50 (functional) = 3.3 uM In vitro activity expressed as EC50 for inhibition of collagen induced platelet aggregation. ChEMBL. 10197967
IC50 (binding) = 0.003 uM In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets. ChEMBL. 10197967
IC50 (binding) = 0.003 uM In vitro activity on thromboxane A2 synthase inhibition in gel filtered human platelets. ChEMBL. 10197967
IC50 (functional) = 0.055 uM In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets. ChEMBL. 10197967
IC50 (functional) = 0.055 uM In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets. ChEMBL. 10197967

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10197967

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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