TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 852.028 | Formula: C51H57N5O7
H donors: 3 H acceptors: 6 LogP: 6.41 Rotable bonds: 23
Rule of 5 violations (Lipinski): 2
SMILES: N#Cc1ccc(cc1)[C@H]1OC[C@H]([C@H](O1)c1cccnc1)C/C=C\CCC(=O)NCCCCCCNC(=O)CC/C=C\C[C@@H]1CO[C@@H](O[C@@H]1c1ccccc1O)c1ccc(cc1)C#N
InChi: 1S/C51H57N5O7/c52-32-37-21-25-39(26-22-37)50-60-35-42(48(62-50)41-16-13-29-54-34-41)14-5-3-7-19-46(58)55-30-11-1-2-12-31-56-47(59)20-8-4-6-15-43-36-61-51(40-27-23-38(33-53)24-28-40)63-49(43)44-17-9-10-18-45(44)57/h3-6,9-10,13,16-18,21-29,34,42-43,48-51,57H,1-2,7-8,11-12,14-15,19-20,30-31,35-36H2,(H,55,58)(H,56,59)/b5-3-,6-4-/t42-,43-,48-,49+,50+,51+/m1/s1
InChiKey: WBTHGTHFGYAVNF-IHXJLJSNSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thromboxane A synthase 1 (platelet)	Starlite/ChEMBL	No references
Homo sapiens	thromboxane A2 receptor	Starlite/ChEMBL	No 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
Toxoplasma gondii	isocitrate dehydrogenase	0.0131	0.0561	1
Brugia malayi	hypothetical protein	0.11	0.5604	0.5586
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0615	0.308	0.3052
Brugia malayi	N-terminal motif family protein	0.0189	0.086	0.0822
Echinococcus multilocularis	tar DNA binding protein	0.144	0.7371	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0089	0.0049
Plasmodium vivax	ataxin-2 like protein, putative	0.0053	0.0151	0.2115
Loa Loa (eye worm)	hypothetical protein	0.133	0.6797	0.6784
Schistosoma mansoni	smad	0.0041	0.0089	0.0121
Trypanosoma cruzi	PAB1-binding protein , putative	0.0053	0.0151	0.2115
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1945	1	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0131	0.0561	0.5
Schistosoma mansoni	Smad4	0.0041	0.0089	0.0121
Schistosoma mansoni	hypothetical protein	0.133	0.6797	0.9222
Trichomonas vaginalis	replication factor C large subunit, putative	0.0031	0.0041	0.5
Brugia malayi	MH2 domain containing protein	0.0041	0.0089	0.0049
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1945	1	1
Brugia malayi	MH1 domain containing protein	0.005	0.014	0.0099
Treponema pallidum	DNA ligase (lig)	0.0031	0.0041	0.5
Toxoplasma gondii	isocitrate dehydrogenase	0.0131	0.0561	1
Loa Loa (eye worm)	hypothetical protein	0.1945	1	1
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0031	0.0041	0.5
Brugia malayi	MH1 domain containing protein	0.005	0.014	0.0099
Chlamydia trachomatis	DNA ligase	0.0031	0.0041	0.5
Echinococcus granulosus	nibrin	0.0031	0.0041	0.0055
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.0031	0.0041	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0151	0.0111
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0131	0.0561	1
Echinococcus multilocularis	GPCR, family 2	0.0615	0.308	0.4179
Trypanosoma brucei	PAB1-binding protein , putative	0.0053	0.0151	0.2115
Loa Loa (eye worm)	RNA binding protein	0.144	0.7371	0.736
Loa Loa (eye worm)	TAR-binding protein	0.144	0.7371	0.736
Echinococcus granulosus	mothers against decapentaplegic 6	0.0041	0.0089	0.0121
Brugia malayi	latrophilin 2 splice variant baaae	0.133	0.6797	0.6784
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.0041	0.5
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0131	0.0561	0.0523
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.0041	0.5
Schistosoma mansoni	tar DNA-binding protein	0.144	0.7371	1
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.0031	0.0041	0.5
Schistosoma mansoni	chromosome transmission fidelity factor	0.0031	0.0041	0.0055
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0131	0.0561	0.0761
Brugia malayi	Isocitrate dehydrogenase	0.0131	0.0561	0.0523
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0091	0.0352	0.0477
Echinococcus granulosus	tar DNA binding protein	0.144	0.7371	1
Brugia malayi	MH2 domain containing protein	0.0091	0.0352	0.0312
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.0041	0.5
Brugia malayi	isocitrate dehydrogenase	0.0131	0.0561	0.0523
Loa Loa (eye worm)	hypothetical protein	0.0615	0.308	0.3052
Echinococcus granulosus	GPCR family 2	0.0615	0.308	0.4179
Loa Loa (eye worm)	hypothetical protein	0.005	0.014	0.0099
Echinococcus multilocularis	nibrin	0.0031	0.0041	0.0055
Loa Loa (eye worm)	transcription factor SMAD2	0.1338	0.6838	0.6825
Schistosoma mansoni	smad1 5 8 and	0.0091	0.0352	0.0477
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0131	0.0561	0.0761
Giardia lamblia	Replication factor C, subunit 1	0.0031	0.0041	0.5
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0091	0.0352	0.0477
Schistosoma mansoni	Smad4	0.0041	0.0089	0.0121
Brugia malayi	MH1 domain containing protein	0.0091	0.0352	0.0312
Schistosoma mansoni	DNA ligase IV	0.0031	0.0041	0.0055
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0131	0.0561	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0091	0.0352	0.0477
Echinococcus multilocularis	Smad4	0.0091	0.0352	0.0477
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0031	0.0041	0.5
Loa Loa (eye worm)	nuclear factor I	0.005	0.014	0.0099
Schistosoma mansoni	hypothetical protein	0.0615	0.308	0.4179
Loa Loa (eye worm)	MH2 domain-containing protein	0.1338	0.6838	0.6825
Loa Loa (eye worm)	MH2 domain-containing protein	0.0091	0.0352	0.0312
Brugia malayi	RNA recognition motif domain containing protein	0.144	0.7371	0.736
Schistosoma mansoni	smad	0.0091	0.0352	0.0477
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0131	0.0561	1
Schistosoma mansoni	smad1 5 8 and	0.0091	0.0352	0.0477
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0041	0.0089	0.0121
Brugia malayi	MH2 domain containing protein	0.1338	0.6838	0.6825
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0615	0.308	0.3052
Entamoeba histolytica	hypothetical protein	0.0031	0.0041	0.5
Schistosoma mansoni	tar DNA-binding protein	0.144	0.7371	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0053	0.0151	0.2115
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.0041	0.5
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0189	0.086	0.1472
Brugia malayi	RNA binding protein	0.144	0.7371	0.736
Echinococcus multilocularis	isocitrate dehydrogenase	0.0131	0.0561	0.0761
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0615	0.308	0.4179
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0031	0.0041	0.5
Echinococcus granulosus	mothers against decapentaplegic 5	0.0091	0.0352	0.0477
Schistosoma mansoni	hypothetical protein	0.0615	0.308	0.4179
Loa Loa (eye worm)	MH1 domain-containing protein	0.0041	0.0089	0.0049
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0091	0.0352	0.0477
Schistosoma mansoni	hypothetical protein	0.0615	0.308	0.4179
Schistosoma mansoni	tar DNA-binding protein	0.144	0.7371	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0053	0.0151	0.2115
Echinococcus granulosus	mothers against decapentaplegic 2	0.0041	0.0089	0.0121
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.0031	0.0041	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0131	0.0561	0.0761
Brugia malayi	hypothetical protein	0.0034	0.0054	0.0013
Plasmodium falciparum	ataxin-2 like protein, putative	0.0053	0.0151	0.2115
Toxoplasma gondii	LsmAD domain-containing protein	0.0053	0.0151	0.2115
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0131	0.0561	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0615	0.308	0.4179
Echinococcus granulosus	replication factor c subunit 1	0.0031	0.0041	0.0055
Loa Loa (eye worm)	Smad1	0.0091	0.0352	0.0312
Brugia malayi	Smad1	0.0091	0.0352	0.0312
Schistosoma mansoni	topbp1	0.0031	0.0041	0.0055
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0615	0.308	0.4179
Brugia malayi	mothers against decapentaplegic homolog 3	0.0041	0.0089	0.0049
Brugia malayi	hypothetical protein	0.0053	0.0151	0.0111
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0031	0.0041	0.5
Echinococcus multilocularis	replication factor c subunit 1	0.0031	0.0041	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0189	0.086	0.0822
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0131	0.0561	0.0761
Echinococcus granulosus	Smad4	0.0091	0.0352	0.0477
Echinococcus granulosus	smad	0.0091	0.0352	0.0477
Loa Loa (eye worm)	MH2 domain-containing protein	0.0041	0.0089	0.0049
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0131	0.0561	0.0761
Loa Loa (eye worm)	hypothetical protein	0.11	0.5604	0.5586
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0041	0.0089	0.0121
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0131	0.0561	0.0761
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.0041	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.144	0.7371	0.736
Schistosoma mansoni	tar DNA-binding protein	0.144	0.7371	1
Brugia malayi	MH1 domain containing protein	0.0091	0.0352	0.0312
Schistosoma mansoni	Smad4	0.0091	0.0352	0.0477
Brugia malayi	TAR-binding protein	0.144	0.7371	0.736
Schistosoma mansoni	topbp1	0.0031	0.0041	0.0055
Onchocerca volvulus		0.11	0.5604	1
Schistosoma mansoni	hypothetical protein	0.0615	0.308	0.4179
Schistosoma mansoni	smad1 5 8 and	0.0091	0.0352	0.0477
Brugia malayi	MH2 domain containing protein	0.0091	0.0352	0.0312
Brugia malayi	Latrophilin receptor protein 2	0.0615	0.308	0.3052
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0131	0.0561	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0091	0.0352	0.0312
Schistosoma mansoni	tar DNA-binding protein	0.144	0.7371	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0615	0.308	0.4179
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0031	0.0041	0.5
Onchocerca volvulus	Mothers against decapentaplegic homolog	0.0041	0.0089	0.0088
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0131	0.0561	1
Echinococcus multilocularis	smad	0.0091	0.0352	0.0477
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0131	0.0561	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 10 uM	Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet	ChEMBL.	No reference
IC50 (binding)	> 10 uM	Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet	ChEMBL.	No reference
Kd (functional)	= 5	Thromboxane (TXA2) receptor antagonist activity using human platelet	ChEMBL.	No reference
pA2 (functional)	= 5	Thromboxane (TXA2) receptor antagonist activity using human platelet	ChEMBL.	No reference

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: CHEMBL320461

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 155066