TDR Targets

Basic information

Technical information

TDR Targets ID: 219673
Name: (E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]et hyl]phenyl]-6-pyridin-3-ylhex-5-enamide
MW: 484.01 | Formula: C25H26ClN3O3S
H donors: 2 H acceptors: 4 LogP: 4.39 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)CCC/C=C(/c1cccnc1)\c1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)Cl
InChi: 1S/C25H26ClN3O3S/c26-22-11-13-23(14-12-22)33(31,32)29-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(27)30)21-4-3-16-28-18-21/h3-5,7-14,16,18,29H,1-2,6,15,17H2,(H2,27,30)/b24-5+
InChiKey: NEJDMJAJYOXVJF-ZXKDJJQISA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

(E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-(3-pyridyl)hex-5-enamide
(E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-(3-pyridyl)-5-hexenamide
(E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-yl-hex-5-enamide

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus	Cathepsin L homolog	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0774	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0774	1	1
Leishmania major	cathepsin L-like protease	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0524	0.4188	0.4188
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0408	0.1476	0.1476
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0774	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0774	1	1
Brugia malayi	Cathepsin L-like precursor	0.0774	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0408	0.1476	0.1476
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0774	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0774	1	1
Loa Loa (eye worm)	hypothetical protein	0.0524	0.4188	0.4188
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0774	1	1
Echinococcus multilocularis	cathepsin b	0.0761	0.9685	0.9631
Giardia lamblia	Cathepsin B precursor	0.0344	0	0.5
Onchocerca volvulus		0.0774	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0524	0.4188	0.4188
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0774	1	1
Leishmania major	cathepsin L-like protease	0.0774	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0774	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0408	0.1476	0.1476
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0774	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0408	0.1476	0.1476
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0774	1	1
Brugia malayi	Cathepsin L-like precursor	0.0524	0.4188	0.3182
Echinococcus multilocularis	cysteine protease	0.0774	1	1
Onchocerca volvulus		0.0774	1	1
Leishmania major	cathepsin L-like protease	0.0774	1	1
Loa Loa (eye worm)	hypothetical protein	0.0524	0.4188	0.4188
Trypanosoma cruzi	cysteine peptidase, putative	0.0774	1	1
Onchocerca volvulus		0.0774	1	1
Onchocerca volvulus		0.0774	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0774	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0761	0.9685	0.9685
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0408	0.1476	0.1476
Loa Loa (eye worm)	ctsf protein	0.0774	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0774	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0774	1	1
Echinococcus multilocularis	cysteine protease	0.0774	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0774	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0774	1	1
Echinococcus granulosus	cathepsin b	0.0761	0.9685	0.9631
Trypanosoma cruzi	cysteine peptidase, putative	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0774	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0761	0.9685	0.9685
Brugia malayi	Cathepsin L-like precursor	0.0774	1	1
Giardia lamblia	Cathepsin B precursor	0.0344	0	0.5
Brugia malayi	Cathepsin L-like precursor	0.0774	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0761	0.9685	0.9685
Trypanosoma cruzi	cysteine proteinase, putative	0.0408	0.1476	0.1476
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0408	0.1476	0.1476
Onchocerca volvulus		0.0774	1	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0761	0.9685	0.9631
Leishmania major	cathepsin L-like protease	0.0774	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0408	0.1476	0.1476
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0774	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0774	1	1
Loa Loa (eye worm)	hypothetical protein	0.0524	0.4188	0.4188
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0774	1	1
Plasmodium vivax	vivapain-2	0.0774	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0761	0.9685	0.9685
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0774	1	1
Loa Loa (eye worm)	hypothetical protein	0.0774	1	1
Brugia malayi	Cathepsin L-like precursor	0.0774	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0774	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0774	1	1
Echinococcus granulosus	cathepsin l1	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0774	1	1
Brugia malayi	cathepsin L-like precursor	0.0524	0.4188	0.3182
Trypanosoma cruzi	cruzipain precursor, putative	0.0774	1	1
Echinococcus granulosus	cathepsin l1	0.0524	0.4188	0.3182
Brugia malayi	Cathepsin L-like precursor	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0774	1	1
Echinococcus multilocularis	cathepsin b	0.0761	0.9685	0.9631
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0774	1	1
Echinococcus granulosus	cathepsin b	0.0761	0.9685	0.9631
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0774	1	1
Leishmania major	cathepsin L-like protease	0.0774	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0774	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0774	1	1
Onchocerca volvulus		0.0774	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0408	0.1476	0.1476
Leishmania major	cathepsin L-like protease	0.0774	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0761	0.9685	0.9685
Plasmodium vivax	vivapain-2	0.0774	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0774	1	1
Loa Loa (eye worm)	cysteine protease	0.0774	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0774	1	1
Loa Loa (eye worm)	hypothetical protein	0.0761	0.9685	0.9685
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0774	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0774	1	1
Onchocerca volvulus		0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0774	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0774	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0408	0.1476	0.1476
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0774	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0774	1	1
Brugia malayi	Cathepsin L-like precursor	0.0524	0.4188	0.3182
Loa Loa (eye worm)	fibroinase	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0774	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0774	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0408	0.1476	0.1476
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0524	0.4188	0.4188
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0774	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0524	0.4188	0.4188
Leishmania major	cathepsin L-like protease	0.0774	1	1
Giardia lamblia	Cathepsin B precursor	0.0344	0	0.5
Leishmania major	cathepsin L-like protease	0.0774	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0524	0.4188	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0774	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0774	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0524	0.4188	0.3182
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0774	1	1
Entamoeba histolytica	cysteine protease, putative	0.0774	1	1
Toxoplasma gondii	cathepsin CPL	0.0774	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0774	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0408	0.1476	0.1476
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0774	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 28 uM	Inhibition of collagen-induced platelet aggregation in human platelet-rich plasma.	ChEMBL.	8289199
EC50 (functional)	= 28 uM	Inhibition of collagen-induced platelet aggregation in human platelet-rich plasma.	ChEMBL.	8289199
IC50 (binding)	= 0.039 uM	Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.	ChEMBL.	8289199
IC50 (binding)	= 0.039 uM	Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.	ChEMBL.	8289199
IC50 (binding)	= 0.094 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)	= 0.094 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

ChEMBL: CHEMBL127212
PubChem: 10254733

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.

Detailed information for compound 219673