Detailed information for compound 218804

Basic information

Technical information
  • TDR Targets ID: 218804
  • Name: tert-butyl (E)-6-[4-[2-[(4-chlorophenyl)sulfo nylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-en oate
  • MW: 541.101 | Formula: C29H33ClN2O4S
  • H donors: 1 H acceptors: 4 LogP: 6.36 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC(C)(C)C)CCC/C=C(/c1cccnc1)\c1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)Cl
  • InChi: 1S/C29H33ClN2O4S/c1-29(2,3)36-28(33)9-5-4-8-27(24-7-6-19-31-21-24)23-12-10-22(11-13-23)18-20-32-37(34,35)26-16-14-25(30)15-17-26/h6-8,10-17,19,21,32H,4-5,9,18,20H2,1-3H3/b27-8+
  • InChiKey: HPJSHFVQFXNALY-FLUNURKVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • tert-butyl (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-(3-pyridyl)hex-5-enoate
  • (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-(3-pyridyl)-5-hexenoic acid tert-butyl ester
  • tert-butyl (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-yl-hex-5-enoate
  • (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-(3-pyridyl)hex-5-enoic acid tert-butyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thromboxane A2 receptor Starlite/ChEMBL References
Homo sapiens thromboxane A synthase 1 (platelet) 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
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0004 0.5 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0004 0.5 0.5
Schistosoma mansoni cytochrome P450 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0004 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0004 0.5 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0004 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0004 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0004 0.5 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0004 0.5 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0004 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0004 0.5 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0004 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0004 0.5 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0004 0.5 0.5
Trypanosoma brucei cytochrome P450, putative 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0004 0.5 0.5
Loa Loa (eye worm) CYP4Cod1 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0004 0.5 0.5
Echinococcus multilocularis 0.0004 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0004 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0004 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0004 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0004 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0004 0.5 0.5
Loa Loa (eye worm) cytochrome P450 0.0004 0.5 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0004 0.5 0.5
Brugia malayi cytochrome P450 0.0004 0.5 0.5
Mycobacterium leprae putative cytochrome p450 0.0004 0.5 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0004 0.5 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0004 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0004 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0004 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0004 0.5 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0004 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0004 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0004 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0004 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0004 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 60 uM Inhibition of collagen-induced platelet aggregation in human platelet-rich plasma. ChEMBL. 8289199
EC50 (functional) = 60 uM Inhibition of collagen-induced platelet aggregation in human platelet-rich plasma. ChEMBL. 8289199
IC50 (binding) = 0.15 uM Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets. ChEMBL. 8289199
IC50 (binding) = 0.15 uM Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets. ChEMBL. 8289199
IC50 (binding) = 0.2 uM Displacement of the high affinity radiolabeled ligand [3H]- SQ-29,548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets. ChEMBL. 8289199
IC50 (binding) = 0.2 uM Displacement of the high affinity radiolabeled ligand [3H]- SQ-29,548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets. ChEMBL. 8289199

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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