TDR Targets

Basic information

Technical information

TDR Targets ID: 221496
Name: (E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]et hyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
MW: 468.54 | Formula: C25H25FN2O4S
H donors: 2 H acceptors: 5 LogP: 4.52 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCC/C=C(/c1cccnc1)\c1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)F
InChi: 1S/C25H25FN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)/b24-5+
InChiKey: LOPWWKRHBBYKSR-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-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-(3-pyridyl)hex-5-enoic acid
(E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-(3-pyridyl)-5-hexenoic acid
(E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-yl-hex-5-enoic acid

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
Brugia malayi	hypothetical protein	0.0016	0.0049	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0103	0.0071
Trypanosoma cruzi	transcription factor btf3, putative	0.0034	0.0163	0.0184
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0255	0.0258
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0031	0.0145	0.0127
Loa Loa (eye worm)	ICD-1 protein	0.0034	0.0163	0.0145
Entamoeba histolytica	hypothetical protein	0.0071	0.0395	0.5952
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0229	0.0282
Schistosoma mansoni	transcription factor btf3	0.0034	0.0163	0.02
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0208	0.0571
Trichomonas vaginalis	glucosylceramidase, putative	0.0332	0.2049	0.6472
Echinococcus multilocularis	geminin	0.0168	0.1011	0.0994
Brugia malayi	F/Y-rich N-terminus family protein	0.0017	0.0058	0.0015
Echinococcus multilocularis	isocitrate dehydrogenase	0.0031	0.0145	0.0127
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0245	0.0227
Echinococcus multilocularis	Niemann Pick C1 protein	0.0095	0.0552	0.0535
Entamoeba histolytica	hypothetical protein	0.0071	0.0395	0.5952
Schistosoma mansoni	hypothetical protein	0.0015	0.0046	0.0056
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0229	0.0282
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0163	0.0428
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0208	0.02
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0071	0.0395	0.0463
Echinococcus multilocularis	Niemann Pick C1 protein	0.0136	0.0811	0.0795
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0229	0.026
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0255	0.0258
Schistosoma mansoni	hypothetical protein	0.0039	0.0199	0.0244
Echinococcus granulosus	cpg binding protein	0.006	0.0325	0.0378
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0119	0.0704	0.0864
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.0681	0.0784
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.1297	0.8145	0.5
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.1297	0.8145	0.5
Brugia malayi	CHE-14 protein	0.0041	0.0208	0.02
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0095	0.0552	1
Echinococcus multilocularis	dihydrofolate reductase	0.1297	0.8145	0.8141
Schistosoma mansoni	patched 1	0.0041	0.0208	0.0255
Trichomonas vaginalis	glucosylceramidase, putative	0.0332	0.2049	0.6472
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0031	0.0145	0.0178
Schistosoma mansoni	hypothetical protein	0.0015	0.0046	0.0056
Schistosoma mansoni	hypothetical protein	0.0015	0.0046	0.0056
Loa Loa (eye worm)	histone methyltransferase	0.0017	0.0059	0.0017
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0506	0.315	0.3833
Trichomonas vaginalis	glucosylceramidase, putative	0.0506	0.315	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.0681	0.0784
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0158	0.0139
Brugia malayi	Niemann-Pick C1 protein precursor	0.0095	0.0552	0.0626
Schistosoma mansoni	hypothetical protein	0.0015	0.0046	0.0056
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0031	0.0145	0.0127
Schistosoma mansoni	hypothetical protein	0.0802	0.5019	0.6162
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0014	0.0037	0.0019
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0031	0.0145	0.0127
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0229	0.0227
Trichomonas vaginalis	glucosylceramidase, putative	0.0506	0.315	1
Echinococcus multilocularis	transcription factor btf3	0.0034	0.0163	0.0145
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.1297	0.8145	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0255	0.0258
Entamoeba histolytica	hypothetical protein	0.0071	0.0395	0.5952
Echinococcus granulosus	geminin	0.0168	0.1011	0.1221
Brugia malayi	CXXC zinc finger family protein	0.0056	0.0305	0.032
Brugia malayi	dihydrofolate reductase family protein	0.1297	0.8145	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0506	0.315	1
Echinococcus granulosus	expressed conserved protein	0.009	0.0516	0.0612
Echinococcus granulosus	GPCR family 2	0.0015	0.0046	0.0034
Echinococcus multilocularis	protein patched	0.0041	0.0208	0.019
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.0562	0.069
Loa Loa (eye worm)	dihydrofolate reductase	0.1297	0.8145	1
Schistosoma mansoni	transcription factor LCR-F1	0.0071	0.0395	0.0485
Schistosoma mansoni	hypothetical protein	0.0039	0.0199	0.0244
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0539	0.3357	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0031	0.0145	0.0127
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0046	0.0034
Schistosoma mansoni	cpg binding protein	0.006	0.0325	0.0399
Brugia malayi	MH2 domain containing protein	0.0116	0.0681	0.0784
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0017	0.0059	0.005
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0208	0.0233
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0229	0.0282
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0539	0.3357	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0506	0.315	1
Leishmania major	basic transcription factor 3a, putative	0.0034	0.0163	0.0184
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0031	0.0145	0.0127
Schistosoma mansoni	hypothetical protein	0.0168	0.1011	0.1241
Trichomonas vaginalis	glucosylceramidase, putative	0.0332	0.2049	0.6472
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0014	0.0037	0.0019
Brugia malayi	Isocitrate dehydrogenase	0.0031	0.0145	0.0122
Brugia malayi	hypothetical protein	0.0024	0.0103	0.0071
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0163	0.0428
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0107	0.0623	0.1598
Trypanosoma brucei	transcription factor BTF3, putative	0.0034	0.0163	0.0184
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0031	0.0145	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0158	0.0139
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0539	0.3357	1
Onchocerca volvulus	Glucosylceramidase homolog	0.0332	0.2049	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0031	0.0145	0.0127
Schistosoma mansoni	hypothetical protein	0.0033	0.0158	0.0194
Brugia malayi	Dihydrofolate reductase	0.1297	0.8145	1
Schistosoma mansoni	hypothetical protein	0.0039	0.0199	0.0244
Trichomonas vaginalis	glucosylceramidase, putative	0.0506	0.315	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0208	0.02
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0056	0.0305	0.032
Trichomonas vaginalis	glucosylceramidase, putative	0.0332	0.2049	0.6472
Toxoplasma gondii	NAC domain-containing protein	0.0034	0.0163	0.0184
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0046	0.0034
Plasmodium vivax	basic transcription factor 3b, putative	0.0034	0.0163	0.0184
Echinococcus granulosus	transcription factor btf3	0.0034	0.0163	0.0178
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0071	0.0395	0.0377
Schistosoma mansoni	cpg binding protein	0.0056	0.0305	0.0374
Brugia malayi	hypothetical protein	0.0071	0.0395	0.0431
Toxoplasma gondii	isocitrate dehydrogenase	0.0031	0.0145	0.0127
Toxoplasma gondii	isocitrate dehydrogenase	0.0031	0.0145	0.0127
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0031	0.0145	0.0122
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0229	0.0227
Echinococcus granulosus	dnaJ subfamily B	0.0802	0.5019	0.6153
Trichomonas vaginalis	glucosylceramidase, putative	0.0332	0.2049	0.6472
Echinococcus granulosus	Niemann Pick C1 protein	0.0136	0.0811	0.0976
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0031	0.0145	0.0127
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0014	0.0037	0.0046
Echinococcus granulosus	dihydrofolate reductase	0.1297	0.8145	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0332	0.2049	0.6472
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0539	0.3357	1
Plasmodium falciparum	basic transcription factor 3b, putative	0.0034	0.0163	0.0184
Trichomonas vaginalis	glucosylceramidase, putative	0.035	0.2162	0.6835
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0031	0.0145	0.0127
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0031	0.0145	0.0127
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0046	0.0027
Brugia malayi	isocitrate dehydrogenase	0.0031	0.0145	0.0122
Entamoeba histolytica	hypothetical protein	0.0071	0.0395	0.5952
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0031	0.0145	0.0127
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0229	0.0211
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0229	0.0211
Schistosoma mansoni	hypothetical protein	0.0071	0.0395	0.0485
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0539	0.3357	1
Schistosoma mansoni	hypothetical protein	0.0168	0.1011	0.1241
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0014	0.0037	0.0024
Schistosoma mansoni	cpg binding protein	0.006	0.0325	0.0399
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0031	0.0145	0.0156
Chlamydia trachomatis	dihydrofolate reductase	0.1297	0.8145	0.5
Echinococcus multilocularis	cpg binding protein	0.006	0.0325	0.0308
Echinococcus multilocularis	expressed conserved protein	0.009	0.0516	0.0499
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0208	0.019
Brugia malayi	beta-NAC-like protein	0.0034	0.0163	0.0145
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0255	0.0258
Trypanosoma cruzi	transcription factor btf3, putative	0.0034	0.0163	0.0184
Schistosoma mansoni	hypothetical protein	0.0011	0.0018	0.0022
Echinococcus multilocularis	dnaJ subfamily B	0.0802	0.5019	0.501
Trichomonas vaginalis	glucosylceramidase, putative	0.035	0.2162	0.6835
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0014	0.0037	0.0024
Trichomonas vaginalis	glucosylceramidase, putative	0.0506	0.315	1
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0506	0.315	0.3833
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0017	0.0059	0.0041
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0229	0.026
Loa Loa (eye worm)	hypothetical protein	0.005	0.0266	0.0272
Schistosoma mansoni	dihydrofolate reductase	0.1297	0.8145	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0095	0.0552	0.0657
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0552	0.0626
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0046	0.0027
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0539	0.3357	1
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0163	0.0428
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0208	0.0233
Schistosoma mansoni	hypothetical protein	0.0039	0.0199	0.0244
Trichomonas vaginalis	glucosylceramidase, putative	0.0332	0.2049	0.6472
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0046	0.0027

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 3.1 uM	Inhibition of collagen-induced platelet aggregation in human platelet-rich plasma.	ChEMBL.	8289199
EC50 (functional)	= 3.1 uM	Inhibition of collagen-induced platelet aggregation in human platelet-rich plasma.	ChEMBL.	8289199
IC50 (binding)	= 0.004 uM	Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.	ChEMBL.	8289199
IC50 (binding)	= 0.004 uM	Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.	ChEMBL.	8289199
IC50 (binding)	= 0.066 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)	= 0.066 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

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	8289199

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: CHEMBL341094
PubChem: 10050297

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 221496